diff --git a/src/SCAN/Descendents.cc b/src/SCAN/Descendents.cc
index d1f3ee2..7374ea7 100644
--- a/src/SCAN/Descendents.cc
+++ b/src/SCAN/Descendents.cc
@@ -21,9 +21,10 @@ using namespace ABACUS;
namespace ABACUS {
- Vect<string> Descendent_States_with_iK_Stepped_Up (string ScanIx2_label, const Vect<Vect<int> >& OriginIx2, const Vect<Vect<int> >& BaseScanIx2, const Vect<int>& Ix2_min, const Vect<int>& Ix2_max, bool disperse_only_current_exc, bool preserve_nexc)
+ Vect<string> Descendent_States_with_iK_Stepped_Up
+ (string ScanIx2_label, const Vect<Vect<int> >& OriginIx2, const Vect<Vect<int> >& BaseScanIx2,
+ const Vect<int>& Ix2_min, const Vect<int>& Ix2_max, bool disperse_only_current_exc, bool preserve_nexc)
{
- //cout << "Up start" << endl;
// Given an OriginIx2 and a BaseScanIx2 (by which we mean a set of Ix2 providing a basis for scanning),
// this function returns a vector of the labels of the states obtained by each allowable
// one-step increase of the quantum numbers.
@@ -58,9 +59,6 @@ namespace ABACUS {
} while (!excfound);
// If we haven't found an excitation, then exclevel == ScanIx2.size() and excindex = 0;
- //cout << "exclevel = " << exclevel << endl;
- //cout << "excindex = " << excindex << endl;
-
// The quantum numbers which we can move right are thus those
// with (j < exclevel) and (j == exclelev and alpha <= excindex)
@@ -107,10 +105,10 @@ namespace ABACUS {
// The descendent is acceptable if disperse_only_current_exc == true,
// or if preserve_nexc == true and nexc labels match,
// or if preserve_nexc == false and nexc labels don't match:
- //if (!disperse_only_current_exc && (BaseScanIx2[exclevel].includes(ScanIx2[exclevel][alpha] + 2) != (Extract_nexc_Label(desclabelfound[ndesc_found]).compare(Extract_nexc_Label(ScanIx2_label)) == 0))) ABACUSerror("Inconsistency in check in Descendents");
if (disperse_only_current_exc
//|| (preserve_nexc == BaseScanIx2[exclevel].includes(ScanIx2[exclevel][alpha] + 2)))
- || (preserve_nexc == (Extract_nexc_Label(desclabelfound[ndesc_found]).compare(Extract_nexc_Label(ScanIx2_label)) == 0)))
+ || (preserve_nexc == (Extract_nexc_Label(desclabelfound[ndesc_found]
+ ).compare(Extract_nexc_Label(ScanIx2_label)) == 0)))
ndesc_found++;
}
}
@@ -121,17 +119,14 @@ namespace ABACUS {
for (int idesc = 0; idesc < ndesc_found; ++idesc)
desclabelfound_resized[idesc] = desclabelfound[idesc];
- //cout << "Up done" << endl;
-
- //return(descIx2found);
- //return(desclabelfound);
return(desclabelfound_resized);
}
- Vect<string> Descendent_States_with_iK_Stepped_Down (string ScanIx2_label, const Vect<Vect<int> >& OriginIx2, const Vect<Vect<int> >& BaseScanIx2, const Vect<int>& Ix2_min, const Vect<int>& Ix2_max, bool disperse_only_current_exc, bool preserve_nexc)
+ Vect<string> Descendent_States_with_iK_Stepped_Down
+ (string ScanIx2_label, const Vect<Vect<int> >& OriginIx2, const Vect<Vect<int> >& BaseScanIx2,
+ const Vect<int>& Ix2_min, const Vect<int>& Ix2_max, bool disperse_only_current_exc, bool preserve_nexc)
{
- //cout << "Down start" << endl;
// Given an OriginIx2 and a BaseScanIx2 (by which we mean a set of Ix2 providing a basis for scanning),
// this function returns a vector of the labels of the states obtained by each allowable
// one-step decrease of the quantum numbers.
@@ -153,14 +148,12 @@ namespace ABACUS {
int excindex = 0;
bool excfound = false;
- //cout << "Looking for exclevel and excindex for " << endl << "\tBaseIx2 = " << BaseScanIx2 << endl << "\tScanIx2 = " << ScanIx2 << endl;
do {
exclevel++;
if (exclevel == ScanIx2.size()) { // there isn't a single left-moving quantum number in ScanIx2
break;
}
for (int alpha = ScanIx2[exclevel].size() - 1; alpha >= 0; --alpha) {
- //cout << exclevel << "\t" << alpha << "\t" << ScanIx2[exclevel][alpha] << "\t" << BaseScanIx2[exclevel][alpha] << "\t" << (ScanIx2[exclevel][alpha] < BaseScanIx2[exclevel][alpha]) << endl;
if (ScanIx2[exclevel][alpha] < BaseScanIx2[exclevel][alpha]) {
excindex = alpha;
excfound = true;
@@ -169,15 +162,10 @@ namespace ABACUS {
}
} while (!excfound);
// If we haven't found an excitation, then exclevel == ScanIx2.size() and excindex = 0;
- //if (!excfound) excindex = ScanIx2[exclevel].size() - 1;
-
- //cout << "exclevel = " << exclevel << endl;
- //cout << "excindex = " << excindex << endl;
// The quantum numbers which we can move left are thus those
// with (j < exclevel) and (j == exclelev and alpha >= excindex)
-
int ndesc_possible = 1;
if (!disperse_only_current_exc) {
ndesc_possible = 0;
@@ -207,7 +195,6 @@ namespace ABACUS {
if (exclevel < ScanIx2.size()) { // excfound == true, excindex is now guaranteed < ScanIx2[exclevel].size()
int alphamin = (disperse_only_current_exc ? excindex : excindex + 1);
int alphamax = (disperse_only_current_exc ? excindex : ScanIx2[exclevel].size() - 1);
- //for (int alpha = ScanIx2[exclevel].size() - 1; alpha >= excindex; --alpha) {
for (int alpha = alphamax; alpha >= alphamin; --alpha) {
if (ScanIx2[exclevel][alpha] <= BaseScanIx2[exclevel][alpha]
&& !ScanIx2[exclevel].includes(ScanIx2[exclevel][alpha] - 2)
@@ -215,11 +202,9 @@ namespace ABACUS {
ScanIx2[exclevel][alpha] -= 2;
desclabelfound[ndesc_found] = Return_State_Label (ScanIx2, OriginIx2);
ScanIx2[exclevel][alpha] += 2;
- //cout << "\tTesting .compare: " << Extract_nexc_Label(desclabelfound[ndesc_found]) << "\t" << Extract_nexc_Label(ScanIx2_label) << "\t" << (Extract_nexc_Label(desclabelfound[ndesc_found]).compare(Extract_nexc_Label(ScanIx2_label)) == 0) << "\tpreserve_nexc: " << preserve_nexc << endl;
if (disperse_only_current_exc
- //|| (preserve_nexc == BaseScanIx2[exclevel].includes(ScanIx2[exclevel][alpha] - 2)))
- || (preserve_nexc == (Extract_nexc_Label(desclabelfound[ndesc_found]).compare(Extract_nexc_Label(ScanIx2_label)) == 0)))
- //|| (preserve_nexc == strcmp(Extract_nexc_Label(desclabelfound[ndesc_found]), Extract_nexc_Label(ScanIx2_label))))
+ || (preserve_nexc == (Extract_nexc_Label(desclabelfound[ndesc_found]
+ ).compare(Extract_nexc_Label(ScanIx2_label)) == 0)))
ndesc_found++;
}
}
@@ -230,22 +215,25 @@ namespace ABACUS {
for (int idesc = 0; idesc < ndesc_found; ++idesc)
desclabelfound_resized[idesc] = desclabelfound[idesc];
- //cout << "Down done" << endl;
- //return(descIx2found);
- //return(desclabelfound);
return(desclabelfound_resized);
}
- Vect<string> Descendent_States_with_iK_Preserved (string ScanIx2_label, const Vect<Vect<int> >& OriginIx2, const Vect<Vect<int> >& BaseScanIx2, const Vect<int>& Ix2_min, const Vect<int>& Ix2_max, bool disperse_only_current_exc_up, bool preserve_nexc_up, bool disperse_only_current_exc_down, bool preserve_nexc_down)
+ Vect<string> Descendent_States_with_iK_Preserved
+ (string ScanIx2_label, const Vect<Vect<int> >& OriginIx2, const Vect<Vect<int> >& BaseScanIx2,
+ const Vect<int>& Ix2_min, const Vect<int>& Ix2_max,
+ bool disperse_only_current_exc_up, bool preserve_nexc_up,
+ bool disperse_only_current_exc_down, bool preserve_nexc_down)
{
// Returns the labels of all states which are obtained from ScanIx2 by stepping p one step, and down one step.
- Vect<string> labels_up = Descendent_States_with_iK_Stepped_Up (ScanIx2_label, OriginIx2, BaseScanIx2, Ix2_min, Ix2_max, disperse_only_current_exc_up, preserve_nexc_up);
- //cout << "labels_up = " << labels_up << endl;
+ Vect<string> labels_up = Descendent_States_with_iK_Stepped_Up
+ (ScanIx2_label, OriginIx2, BaseScanIx2, Ix2_min, Ix2_max, disperse_only_current_exc_up, preserve_nexc_up);
Vect<string> labels_found(0);
for (int i = 0; i < labels_up.size(); ++i) {
- labels_found.Append (Descendent_States_with_iK_Stepped_Down (labels_up[i], OriginIx2, BaseScanIx2, Ix2_min, Ix2_max, disperse_only_current_exc_down, preserve_nexc_down));
+ labels_found.Append (Descendent_States_with_iK_Stepped_Down
+ (labels_up[i], OriginIx2, BaseScanIx2, Ix2_min, Ix2_max,
+ disperse_only_current_exc_down, preserve_nexc_down));
}
return(labels_found);
@@ -263,12 +251,8 @@ namespace ABACUS {
// ASSUMPTIONS: OriginIx2 is a symmetric state.
- //cout << "Desc Up A" << endl;
-
Vect<Vect<int> > ScanIx2 = Return_Ix2_from_Label (ScanIx2_label, OriginIx2);
- //cout << "Desc Up B" << endl;
-
// Determine the level and index of the bottom-most left-most right-moving quantum number sits:
int exclevel = -1;
int excindex = 0;
@@ -287,8 +271,6 @@ namespace ABACUS {
} while (!excfound);
// If we haven't found an excitation, then exclevel == ScanIx2.size() and excindex = 0;
- //cout << "exclevel = " << exclevel << "\t" << "excindex = " << excindex << endl;
-
// The quantum numbers which we can move right are thus those
// with (j < exclevel) and (j == exclelev and alpha <= excindex)
@@ -325,8 +307,6 @@ namespace ABACUS {
int alphamin = (disperse_only_current_exc ? excindex : 0);
alphamin = ABACUS::max((ScanIx2[exclevel].size() + 1)/2, alphamin);
int alphamax = (disperse_only_current_exc ? excindex : excindex - 1);
- //for (int alpha = 0; alpha <= excindex; ++alpha) {
- //cout << "alphamin = " << alphamin << "\talphamax = " << alphamax << endl;
for (int alpha = alphamin; alpha <= alphamax; ++alpha) {
if (ScanIx2[exclevel][alpha] >= BaseScanIx2[exclevel][alpha]
&& !ScanIx2[exclevel].includes(ScanIx2[exclevel][alpha] + 2)
@@ -334,36 +314,26 @@ namespace ABACUS {
// We've found a descendent
ScanIx2[exclevel][alpha] += 2;
ScanIx2[exclevel][ScanIx2[exclevel].size() - 1 - alpha] -= 2;
- //cout << "Desc Up a" << endl;
- //cout << "ScanIx2[exclevel] = " << ScanIx2[exclevel] << endl;
desclabelfound[ndesc_found] = Return_State_Label (ScanIx2, OriginIx2);
- //cout << "Desc Up b" << endl;
ScanIx2[exclevel][alpha] -= 2;
ScanIx2[exclevel][ScanIx2[exclevel].size() - 1 - alpha] += 2;
// If we're dispersing a subleading Ix2, check whether we match the preserve_nexc condition:
// The descendent is acceptable if disperse_only_current_exc == true,
// or if preserve_nexc == true and nexc labels match,
// or if preserve_nexc == false and nexc labels don't match:
- //if (!disperse_only_current_exc && (BaseScanIx2[exclevel].includes(ScanIx2[exclevel][alpha] + 2) != (Extract_nexc_Label(desclabelfound[ndesc_found]).compare(Extract_nexc_Label(ScanIx2_label)) == 0))) ABACUSerror("Inconsistency in check in Descendents");
if (disperse_only_current_exc
- //|| (preserve_nexc == BaseScanIx2[exclevel].includes(ScanIx2[exclevel][alpha] + 2)))
- || (preserve_nexc == (Extract_nexc_Label(desclabelfound[ndesc_found]).compare(Extract_nexc_Label(ScanIx2_label)) == 0)))
+ || (preserve_nexc == (Extract_nexc_Label(desclabelfound[ndesc_found]
+ ).compare(Extract_nexc_Label(ScanIx2_label)) == 0)))
ndesc_found++;
}
}
} //if (exclevel < ScanIx2.size())
- //cout << "Desc Up D" << endl;
-
// Resize desc:
Vect<string> desclabelfound_resized(ndesc_found);
for (int idesc = 0; idesc < ndesc_found; ++idesc)
desclabelfound_resized[idesc] = desclabelfound[idesc];
- //cout << "Up done" << endl;
-
- //return(descIx2found);
- //return(desclabelfound);
return(desclabelfound_resized);
}
@@ -379,14 +349,12 @@ namespace ABACUS {
int excindex = 0;
bool excfound = false;
- //cout << "Looking for exclevel and excindex for " << endl << "\tBaseIx2 = " << BaseScanIx2 << endl << "\tScanIx2 = " << ScanIx2 << endl;
do {
exclevel++;
if (exclevel == ScanIx2.size()) { // there isn't a single left-moving quantum number in ScanIx2
break;
}
for (int alpha = ScanIx2[exclevel].size() - 1; alpha >= (ScanIx2[exclevel].size() + 1)/2 ; --alpha) {
- //cout << exclevel << "\t" << alpha << "\t" << ScanIx2[exclevel][alpha] << "\t" << BaseScanIx2[exclevel][alpha] << "\t" << (ScanIx2[exclevel][alpha] < BaseScanIx2[exclevel][alpha]) << endl;
if (ScanIx2[exclevel][alpha] < BaseScanIx2[exclevel][alpha]) {
excindex = alpha;
excfound = true;
@@ -395,15 +363,10 @@ namespace ABACUS {
}
} while (!excfound);
// If we haven't found an excitation, then exclevel == ScanIx2.size() and excindex = 0;
- //if (!excfound) excindex = ScanIx2[exclevel].size() - 1;
-
- //cout << "exclevel = " << exclevel << endl;
- //cout << "excindex = " << excindex << endl;
// The quantum numbers which we can move left are thus those
// with (j < exclevel) and (j == exclevel and alpha >= excindex)
-
int ndesc_possible = 1;
if (!disperse_only_current_exc) {
ndesc_possible = 0;
@@ -436,7 +399,6 @@ namespace ABACUS {
int alphamin = (disperse_only_current_exc ? excindex : excindex + 1);
alphamin = ABACUS::max((ScanIx2[exclevel].size() + 1)/2, alphamin);
int alphamax = (disperse_only_current_exc ? excindex : ScanIx2[exclevel].size() - 1);
- //for (int alpha = ScanIx2[exclevel].size() - 1; alpha >= excindex; --alpha) {
for (int alpha = alphamax; alpha >= alphamin; --alpha) {
if (ScanIx2[exclevel][alpha] <= BaseScanIx2[exclevel][alpha]
&& !ScanIx2[exclevel].includes(ScanIx2[exclevel][alpha] - 2)
@@ -446,11 +408,9 @@ namespace ABACUS {
desclabelfound[ndesc_found] = Return_State_Label (ScanIx2, OriginIx2);
ScanIx2[exclevel][alpha] += 2;
ScanIx2[exclevel][ScanIx2[exclevel].size() - 1 - alpha] -= 2;
- //cout << "\tTesting .compare: " << Extract_nexc_Label(desclabelfound[ndesc_found]) << "\t" << Extract_nexc_Label(ScanIx2_label) << "\t" << (Extract_nexc_Label(desclabelfound[ndesc_found]).compare(Extract_nexc_Label(ScanIx2_label)) == 0) << "\tpreserve_nexc: " << preserve_nexc << endl;
if (disperse_only_current_exc
- //|| (preserve_nexc == BaseScanIx2[exclevel].includes(ScanIx2[exclevel][alpha] - 2)))
- || (preserve_nexc == (Extract_nexc_Label(desclabelfound[ndesc_found]).compare(Extract_nexc_Label(ScanIx2_label)) == 0)))
- //|| (preserve_nexc == strcmp(Extract_nexc_Label(desclabelfound[ndesc_found]), Extract_nexc_Label(ScanIx2_label))))
+ || (preserve_nexc == (Extract_nexc_Label(desclabelfound[ndesc_found]
+ ).compare(Extract_nexc_Label(ScanIx2_label)) == 0)))
ndesc_found++;
}
}
@@ -461,68 +421,62 @@ namespace ABACUS {
for (int idesc = 0; idesc < ndesc_found; ++idesc)
desclabelfound_resized[idesc] = desclabelfound[idesc];
- //cout << "Down done" << endl;
- //return(descIx2found);
- //return(desclabelfound);
return(desclabelfound_resized);
}
// Specialization for Lieb-Liniger case:
- //Vect<string> Descendent_States_with_iK_Stepped_Up (string ScanIx2_label, const Vect<int>& OriginIx2, const Vect<int>& BaseScanIx2)
- Vect<string> Descendent_States_with_iK_Stepped_Up (string ScanIx2_label, const LiebLin_Bethe_State& OriginState, bool disperse_only_current_exc, bool preserve_nexc)
+ Vect<string> Descendent_States_with_iK_Stepped_Up (string ScanIx2_label, const LiebLin_Bethe_State& OriginState,
+ bool disperse_only_current_exc, bool preserve_nexc)
{
- //Vect<Vect<int> > ScanIx2here(1);
- //ScanIx2here[0] = ScanIx2;
Vect<Vect<int> > OriginIx2here(1);
OriginIx2here[0] = OriginState.Ix2;
Vect<Vect<int> > BaseScanIx2here(1);
- //BaseScanIx2here[0] = BaseScanIx2;
BaseScanIx2here[0] = OriginState.Ix2;
Vect<int> Ix2_min(1);
Ix2_min[0] = LIEBLIN_Ix2_MIN;
Vect<int> Ix2_max(1);
Ix2_max[0] = LIEBLIN_Ix2_MAX;
- return (Descendent_States_with_iK_Stepped_Up (ScanIx2_label, OriginIx2here, BaseScanIx2here, Ix2_min, Ix2_max, disperse_only_current_exc, preserve_nexc));
- }
- // Specialization for Lieb-Liniger case:
- //Vect<string> Descendent_States_with_iK_Stepped_Down (string ScanIx2_label, const Vect<int>& OriginIx2, const Vect<int>& BaseScanIx2)
- Vect<string> Descendent_States_with_iK_Stepped_Down (string ScanIx2_label, const LiebLin_Bethe_State& OriginState, bool disperse_only_current_exc, bool preserve_nexc)
- {
- //Vect<Vect<int> > ScanIx2here(1);
- //ScanIx2here[0] = ScanIx2;
- Vect<Vect<int> > OriginIx2here(1);
- OriginIx2here[0] = OriginState.Ix2;
- Vect<Vect<int> > BaseScanIx2here(1);
- //BaseScanIx2here[0] = BaseScanIx2;
- BaseScanIx2here[0] = OriginState.Ix2;
- Vect<int> Ix2_min(1);
- Ix2_min[0] = LIEBLIN_Ix2_MIN;
- Vect<int> Ix2_max(1);
- Ix2_max[0] = LIEBLIN_Ix2_MAX;
-
- return (Descendent_States_with_iK_Stepped_Down (ScanIx2_label, OriginIx2here, BaseScanIx2here, Ix2_min, Ix2_max, disperse_only_current_exc, preserve_nexc));
+ return (Descendent_States_with_iK_Stepped_Up (ScanIx2_label, OriginIx2here, BaseScanIx2here, Ix2_min, Ix2_max,
+ disperse_only_current_exc, preserve_nexc));
}
// Specialization for Lieb-Liniger case:
- //Vect<string> Descendent_States_with_iK_Preserved (string ScanIx2_label, const Vect<int>& OriginIx2, const Vect<int>& BaseScanIx2)
- Vect<string> Descendent_States_with_iK_Preserved (string ScanIx2_label, const LiebLin_Bethe_State& OriginState, bool disperse_only_current_exc_up, bool preserve_nexc_up, bool disperse_only_current_exc_down, bool preserve_nexc_down)
+ Vect<string> Descendent_States_with_iK_Stepped_Down (string ScanIx2_label, const LiebLin_Bethe_State& OriginState,
+ bool disperse_only_current_exc, bool preserve_nexc)
{
- //Vect<Vect<int> > ScanIx2here(1);
- //ScanIx2here[0] = ScanIx2;
Vect<Vect<int> > OriginIx2here(1);
OriginIx2here[0] = OriginState.Ix2;
Vect<Vect<int> > BaseScanIx2here(1);
- //BaseScanIx2here[0] = BaseScanIx2;
BaseScanIx2here[0] = OriginState.Ix2;
Vect<int> Ix2_min(1);
Ix2_min[0] = LIEBLIN_Ix2_MIN;
Vect<int> Ix2_max(1);
Ix2_max[0] = LIEBLIN_Ix2_MAX;
- return (Descendent_States_with_iK_Preserved (ScanIx2_label, OriginIx2here, BaseScanIx2here, Ix2_min, Ix2_max, disperse_only_current_exc_up, preserve_nexc_up, disperse_only_current_exc_down, preserve_nexc_down));
+ return (Descendent_States_with_iK_Stepped_Down (ScanIx2_label, OriginIx2here, BaseScanIx2here, Ix2_min, Ix2_max,
+ disperse_only_current_exc, preserve_nexc));
+ }
+
+ // Specialization for Lieb-Liniger case:
+ Vect<string> Descendent_States_with_iK_Preserved (string ScanIx2_label, const LiebLin_Bethe_State& OriginState,
+ bool disperse_only_current_exc_up, bool preserve_nexc_up,
+ bool disperse_only_current_exc_down, bool preserve_nexc_down)
+ {
+ Vect<Vect<int> > OriginIx2here(1);
+ OriginIx2here[0] = OriginState.Ix2;
+ Vect<Vect<int> > BaseScanIx2here(1);
+ BaseScanIx2here[0] = OriginState.Ix2;
+ Vect<int> Ix2_min(1);
+ Ix2_min[0] = LIEBLIN_Ix2_MIN;
+ Vect<int> Ix2_max(1);
+ Ix2_max[0] = LIEBLIN_Ix2_MAX;
+
+ return (Descendent_States_with_iK_Preserved (ScanIx2_label, OriginIx2here, BaseScanIx2here, Ix2_min, Ix2_max,
+ disperse_only_current_exc_up, preserve_nexc_up,
+ disperse_only_current_exc_down, preserve_nexc_down));
}
// Specialization for Lieb-Liniger case:
@@ -532,14 +486,14 @@ namespace ABACUS {
Vect<Vect<int> > OriginIx2here(1);
OriginIx2here[0] = OriginState.Ix2;
Vect<Vect<int> > BaseScanIx2here(1);
- //BaseScanIx2here[0] = BaseScanIx2;
BaseScanIx2here[0] = OriginState.Ix2;
Vect<int> Ix2_min(1);
Ix2_min[0] = LIEBLIN_Ix2_MIN;
Vect<int> Ix2_max(1);
Ix2_max[0] = LIEBLIN_Ix2_MAX;
- return(Descendent_States_with_iK_Stepped_Up_rightIx2only (ScanIx2_label, OriginIx2here, BaseScanIx2here, Ix2_min, Ix2_max, disperse_only_current_exc, preserve_nexc));
+ return(Descendent_States_with_iK_Stepped_Up_rightIx2only (ScanIx2_label, OriginIx2here, BaseScanIx2here,
+ Ix2_min, Ix2_max, disperse_only_current_exc, preserve_nexc));
}
Vect<string> Descendent_States_with_iK_Stepped_Down_rightIx2only
@@ -548,14 +502,14 @@ namespace ABACUS {
Vect<Vect<int> > OriginIx2here(1);
OriginIx2here[0] = OriginState.Ix2;
Vect<Vect<int> > BaseScanIx2here(1);
- //BaseScanIx2here[0] = BaseScanIx2;
BaseScanIx2here[0] = OriginState.Ix2;
Vect<int> Ix2_min(1);
Ix2_min[0] = LIEBLIN_Ix2_MIN;
Vect<int> Ix2_max(1);
Ix2_max[0] = LIEBLIN_Ix2_MAX;
- return(Descendent_States_with_iK_Stepped_Down_rightIx2only (ScanIx2_label, OriginIx2here, BaseScanIx2here, Ix2_min, Ix2_max, disperse_only_current_exc, preserve_nexc));
+ return(Descendent_States_with_iK_Stepped_Down_rightIx2only (ScanIx2_label, OriginIx2here, BaseScanIx2here,
+ Ix2_min, Ix2_max, disperse_only_current_exc, preserve_nexc));
}
@@ -563,27 +517,37 @@ namespace ABACUS {
Vect<string> Descendent_States_with_iK_Stepped_Up
(string ScanIx2_label, const Heis_Bethe_State& OriginState, bool disperse_only_current_exc, bool preserve_nexc)
{
- return(Descendent_States_with_iK_Stepped_Up (ScanIx2_label, OriginState.Ix2, OriginState.Ix2, OriginState.base.Ix2_min, OriginState.base.Ix2_max, disperse_only_current_exc, preserve_nexc));
+ return(Descendent_States_with_iK_Stepped_Up (ScanIx2_label, OriginState.Ix2, OriginState.Ix2, OriginState.base.Ix2_min,
+ OriginState.base.Ix2_max, disperse_only_current_exc, preserve_nexc));
}
Vect<string> Descendent_States_with_iK_Stepped_Down
(string ScanIx2_label, const Heis_Bethe_State& OriginState, bool disperse_only_current_exc, bool preserve_nexc)
{
- return(Descendent_States_with_iK_Stepped_Down (ScanIx2_label, OriginState.Ix2, OriginState.Ix2, OriginState.base.Ix2_min, OriginState.base.Ix2_max, disperse_only_current_exc, preserve_nexc));
+ return(Descendent_States_with_iK_Stepped_Down (ScanIx2_label, OriginState.Ix2, OriginState.Ix2, OriginState.base.Ix2_min,
+ OriginState.base.Ix2_max, disperse_only_current_exc, preserve_nexc));
}
Vect<string> Descendent_States_with_iK_Preserved
- (string ScanIx2_label, const Heis_Bethe_State& OriginState, bool disperse_only_current_exc_up, bool preserve_nexc_up, bool disperse_only_current_exc_down, bool preserve_nexc_down)
+ (string ScanIx2_label, const Heis_Bethe_State& OriginState, bool disperse_only_current_exc_up, bool preserve_nexc_up,
+ bool disperse_only_current_exc_down, bool preserve_nexc_down)
{
- return(Descendent_States_with_iK_Preserved (ScanIx2_label, OriginState.Ix2, OriginState.Ix2, OriginState.base.Ix2_min, OriginState.base.Ix2_max, disperse_only_current_exc_up, preserve_nexc_up, disperse_only_current_exc_down, preserve_nexc_down));
+ return(Descendent_States_with_iK_Preserved
+ (ScanIx2_label, OriginState.Ix2, OriginState.Ix2,
+ OriginState.base.Ix2_min, OriginState.base.Ix2_max, disperse_only_current_exc_up, preserve_nexc_up,
+ disperse_only_current_exc_down, preserve_nexc_down));
}
Vect<string> Descendent_States_with_iK_Stepped_Up_rightIx2only
(string ScanIx2_label, const Heis_Bethe_State& OriginState, bool disperse_only_current_exc, bool preserve_nexc)
{
- return(Descendent_States_with_iK_Stepped_Up_rightIx2only (ScanIx2_label, OriginState.Ix2, OriginState.Ix2, OriginState.base.Ix2_min, OriginState.base.Ix2_max, disperse_only_current_exc, preserve_nexc));
+ return(Descendent_States_with_iK_Stepped_Up_rightIx2only
+ (ScanIx2_label, OriginState.Ix2, OriginState.Ix2, OriginState.base.Ix2_min, OriginState.base.Ix2_max,
+ disperse_only_current_exc, preserve_nexc));
}
Vect<string> Descendent_States_with_iK_Stepped_Down_rightIx2only
(string ScanIx2_label, const Heis_Bethe_State& OriginState, bool disperse_only_current_exc, bool preserve_nexc)
{
- return(Descendent_States_with_iK_Stepped_Down_rightIx2only (ScanIx2_label, OriginState.Ix2, OriginState.Ix2, OriginState.base.Ix2_min, OriginState.base.Ix2_max, disperse_only_current_exc, preserve_nexc));
+ return(Descendent_States_with_iK_Stepped_Down_rightIx2only
+ (ScanIx2_label, OriginState.Ix2, OriginState.Ix2, OriginState.base.Ix2_min, OriginState.base.Ix2_max,
+ disperse_only_current_exc, preserve_nexc));
}
@@ -592,7 +556,6 @@ namespace ABACUS {
{
// Given a state, returns the acceptable new hole positions.
-
// Define the objects for the newstatedata:
Vect<int> type_new = currentdata.type;
Vect<int> M_new = currentdata.M;
@@ -600,7 +563,6 @@ namespace ABACUS {
nexc_new[exclevel_newph] += 1; // we drill one more particle-hole pair at this level
int index_new = (currentdata.nexc[exclevel_newph] + 1)/2; // we put the new p-h pair at index index_new.
- //int ntypespresent = ScanIx2.size();
int ntypespresent = currentdata.type.size();
Vect<Vect<int> > Ix2old_new(ntypespresent);
Vect<Vect<int> > Ix2exc_new(ntypespresent);
@@ -615,8 +577,6 @@ namespace ABACUS {
}
}
- //cout << "Here 1" << endl;
-
State_Label_Data descdatanewph (type_new, M_new, nexc_new, Ix2old_new, Ix2exc_new);
// We now look for all possible hole positions,
@@ -636,14 +596,14 @@ namespace ABACUS {
// C- it is next to an OriginIx2 vacancy or immediately right of Ix2old[index_new - 1] (if this exists)
// or immediately left of Ix2old[index_new] (if this exists)
// D- it does not break the `towards the center' rule
- // (it will break the rule at this point if it is created away from an OriginIx2 boundary (and thus next to a preexisting excitation),
- // and if this excitation and it are not in the same sideblock (in other words: if there is a sideblock boundary between them)
+ // (it will break the rule at this point if it is created away from an OriginIx2 boundary
+ // (and thus next to a preexisting excitation),
+ // and if this excitation and it are not in the same sideblock
+ // (in other words: if there is a sideblock boundary between them)
- //cout << "candidateIx2old " << candidateIx2old << " being tested" << endl;
// A
if (!OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old)) {
// is not contained in OriginIx2
- //cout << "candidateIx2old " << candidateIx2old << " rejected for reason A" << endl;
continue;
}
@@ -651,7 +611,6 @@ namespace ABACUS {
if (currentdata.nexc[exclevel_newph] > 0
&& candidateIx2old <= currentdata.Ix2old[exclevel_newph][index_new - 1]) {
// there is at least one hole exc to the left, and the candidate position isn't right of Ix2old[index_new - 1]
- //cout << "candidateIx2old " << candidateIx2old << " rejected for reason B1" << endl;
continue;
}
@@ -659,20 +618,21 @@ namespace ABACUS {
if (currentdata.nexc[exclevel_newph] > 1
&& candidateIx2old >= currentdata.Ix2old[exclevel_newph][index_new]) {
// there is at least one hole exc to the right, and the candidate position isn't left of Ix2old[index_new]
- //cout << "candidateIx2old " << candidateIx2old << " rejected for reason B2" << endl;
continue;
}
// C- it is next to an OriginIx2 vacancy or immediately right of Ix2old[index_new - 1] (if this exists)
// or immediately left of Ix2old[index_new] (if this exists)
- if (!(!OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old + 2) || !OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old - 2))
+ if (!(!OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old + 2)
+ || !OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old - 2))
// doesn't sit next to an OriginIx2 vacancy
- && (currentdata.nexc[exclevel_newph] == 0 || candidateIx2old != currentdata.Ix2old[exclevel_newph][index_new - 1] + 2)
+ && (currentdata.nexc[exclevel_newph] == 0
+ || candidateIx2old != currentdata.Ix2old[exclevel_newph][index_new - 1] + 2)
// doesn't sit immediately right of first hole excitation to the left
- && (currentdata.nexc[exclevel_newph] <= 1 || candidateIx2old != currentdata.Ix2old[exclevel_newph][index_new] - 2)
+ && (currentdata.nexc[exclevel_newph] <= 1
+ || candidateIx2old != currentdata.Ix2old[exclevel_newph][index_new] - 2)
// doesn't sit immediately left of first hole excitation to the right
) {
- //cout << "candidateIx2old " << candidateIx2old << " rejected for reason C" << endl;
continue;
}
@@ -695,28 +655,28 @@ namespace ABACUS {
if (hole_candidate_is_left_moving
&& (currentdata.nexc[exclevel_newph] > 0 && candidateIx2old == currentdata.Ix2old[exclevel_newph][index_new - 1] + 2)
// it is created to the right of a preexisting hole excitation
- && OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old + 2) // and is not sitting at the boundary
+ && OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old + 2)
+ // and is not sitting at the boundary
&& (currentdata.nexc[exclevel_newph] <= 1 || candidateIx2old != currentdata.Ix2old[exclevel_newph][index_new] - 2)
// and is not sitting just left of another preexisting hole excitation which is also left moving
)
{
- //cout << "candidateIx2old " << candidateIx2old << " rejected for reason D1" << endl;
continue;
}
if (hole_candidate_is_right_moving
&& (currentdata.nexc[exclevel_newph] > 1 && candidateIx2old == currentdata.Ix2old[exclevel_newph][index_new] - 2)
// it is created to the left of a preexisting hole excitation
- && OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old - 2) // and is not sitting at the boundary
- && (currentdata.nexc[exclevel_newph] == 0 || candidateIx2old != currentdata.Ix2old[exclevel_newph][index_new - 1] + 2)
+ && OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old - 2)
+ // and is not sitting at the boundary
+ && (currentdata.nexc[exclevel_newph] == 0
+ || candidateIx2old != currentdata.Ix2old[exclevel_newph][index_new - 1] + 2)
// and is not sitting just right of another preexisting hole excitation which is also right moving
)
{
- //cout << "candidateIx2old " << candidateIx2old << " rejected for reason D2" << endl;
continue;
}
-
// If we have reached this point, candidateIx2old is acceptable.
isgoodnewholepos[ih] = true;
@@ -729,8 +689,6 @@ namespace ABACUS {
-
- //Vect<string> Descendents (const Bethe_State& ScanState, string type_required)
Vect<string> Descendents (string ScanStateLabel, const Vect<Vect<int> >& ScanIx2, const Vect<Vect<int> >& OriginIx2,
const Vect<int>& Ix2_min, const Vect<int>& Ix2_max, int type_required)
{
@@ -743,28 +701,20 @@ namespace ABACUS {
// type_required == 0: inner (right)most hole moved
// type_required == 1: inner (right)most particle moved
// type_required == 2: new particle-hole pair added, keeping only closest p < h and p > h cases
- // type_required == 3: at level 0, move leftmost particle one step left, rightmost one step right (fixed iK logic using skeletons).
- // type_required == 4: generalized Umklapp: increase distance between latest-added p-h pair, staying on boundary of blocks
-
- //cout << "\tCalling Descendents for type = " << type_required << endl;
+ // type_required == 3: at level 0, move leftmost particle one step left, rightmost one step right
+ // (fixed iK logic using skeletons).
+ // type_required == 4: generalized Umklapp: increase distance between latest-added p-h pair,
+ // staying on boundary of blocks
bool cinbreaks = false;
// Number of descendents:
- //int ndesc_possible = (type_required == 0 ? 1 : ScanState.base.charge * 2); // upper bound guess; should be refined.
- //int ndesc_possible = (type_required == 0 ? 1 : 2* ScanIx2[0].size() * 2 * ScanIx2[0].size()); // upper bound guess; should be refined
int ndesc_possible = 1;
if (type_required == 1 || type_required == 2) {
for (int i = 0; i < ScanIx2.size(); ++i)
- ndesc_possible = ABACUS::max (ndesc_possible, 2* ScanIx2[i].size() * 2 * ScanIx2[i].size()); // inexact, should be refined
+ ndesc_possible = ABACUS::max (ndesc_possible, 2* ScanIx2[i].size() * 2 * ScanIx2[i].size());
+ // inexact, should be refined
}
- //cout << "ndesc_possible = " << ndesc_possible << endl;
-
- //cout << "OriginIx2.size() = " << OriginIx2.size() << endl;
- //for (int i = 0; i < OriginIx2.size(); ++i) cout << "i = " << i << "\tOriginIx2[i].size() = " << OriginIx2[i].size() << endl;
- //for (int i = 0; i < OriginIx2.size(); ++i) cout << "i = " << i << "\tOriginIx2[i] = " << OriginIx2[i] << endl;
- //cout << "OriginIx2 = " << endl;
- //cout << OriginIx2 << endl;
Vect<string> desclabelfound (ndesc_possible);
Vect<int> desctypefound (ndesc_possible);
@@ -774,19 +724,8 @@ namespace ABACUS {
State_Label_Data currentdata = Read_State_Label (ScanStateLabel, OriginIx2);
// Determine the level at which the highest current excitation sits
- //int exclevel = ScanIx2.size() - 1;
int exclevel = currentdata.type.size() - 1;
while (exclevel > 0 && currentdata.nexc[exclevel] == 0) exclevel--;
- //cout << "exclevel = " << exclevel << endl;
-
- //cout << "***** Looking for descendents of type " << type_required << " for state with OriginIx2, ScanIx2: *******" << endl;
- //cout << OriginIx2[currentdata.type[exclevel] ] << endl;
- //cout << ScanIx2[currentdata.type[exclevel] ] << endl;
- //if (currentdata.nexc[exclevel] > 0) {
- //cout << "with current excitations (holes, particles):" << endl;
- //cout << currentdata.Ix2old[exclevel] << endl;
- //cout << currentdata.Ix2exc[exclevel] << endl;
- //}
if (type_required == 0) {
@@ -805,10 +744,12 @@ namespace ABACUS {
// Determine the size of the block of OriginState.Ix2 in which this hole sits:
int nroccupiedtoleft = 0;
- while (OriginIx2[descdata.type[exclevel] ].includes (currentdata.Ix2old[exclevel][innerindex] -2*(nroccupiedtoleft + 1)))
+ while (OriginIx2[descdata.type[exclevel] ].includes (currentdata.Ix2old[exclevel][innerindex]
+ -2*(nroccupiedtoleft + 1)))
nroccupiedtoleft++;
int nroccupiedtoright = 0;
- while (OriginIx2[descdata.type[exclevel] ].includes (currentdata.Ix2old[exclevel][innerindex] +2*(nroccupiedtoright + 1)))
+ while (OriginIx2[descdata.type[exclevel] ].includes (currentdata.Ix2old[exclevel][innerindex]
+ +2*(nroccupiedtoright + 1)))
nroccupiedtoright++;
if (nroccupiedtoleft - nroccupiedtoright + 2 < 0) newholepos += 2;
@@ -821,15 +762,6 @@ namespace ABACUS {
descdata.Ix2old[exclevel][innerindex] = newholepos;
desclabelfound[ndesc_found] = Return_State_Label (descdata, OriginIx2);
desctypefound[ndesc_found] = 0;
- //cout << "For state with OriginIx2, ScanIx2:" << endl;
- //cout << OriginIx2[exclevel] << endl;
- //cout << ScanIx2[exclevel] << endl;
- //if (currentdata.nexc[exclevel] > 0) {
- //cout << "with current excitations (holes, particles):" << endl;
- //cout << currentdata.Ix2old[exclevel] << endl;
- //cout << currentdata.Ix2exc[exclevel] << endl;
- //}
- //cout << "\tFound new descendent of type " << desctypefound[ndesc_found] << ": label " << desclabelfound[ndesc_found] << "\tholes " << descdata.Ix2old[exclevel] << "\tpart " << descdata.Ix2exc[exclevel] << endl;
ndesc_found++;
if (cinbreaks) { char a; cin >> a;}
}
@@ -841,9 +773,6 @@ namespace ABACUS {
if (type_required == 1) {
- //cout << "exclevel = " << exclevel << endl;
- //cout << "currentdata.nexc[exclevel] = " << currentdata.nexc[exclevel] << endl;
-
// We move the inner(right)most particle of the highest excited level one more step towards
// the center of the block of Ix2 vacancies in which it sits.
@@ -869,8 +798,12 @@ namespace ABACUS {
else while (!OriginIx2[descdata.type[exclevel] ].includes (partpos +2*(nremptytoright + 1)))
nremptytoright++;
- if (!partpos_is_left_of_all_OriginIx2 && (partpos_is_right_of_all_OriginIx2 || nremptytoleft - nremptytoright + 2 < 0)) partpos += 2;
- else if (!partpos_is_right_of_all_OriginIx2 && (partpos_is_left_of_all_OriginIx2 || nremptytoleft - nremptytoright - 2 >= 0)) partpos -= 2;
+ if (!partpos_is_left_of_all_OriginIx2 && (partpos_is_right_of_all_OriginIx2
+ || nremptytoleft - nremptytoright + 2 < 0))
+ partpos += 2;
+ else if (!partpos_is_right_of_all_OriginIx2 && (partpos_is_left_of_all_OriginIx2
+ || nremptytoleft - nremptytoright - 2 >= 0))
+ partpos -= 2;
if (partpos != currentdata.Ix2exc[exclevel][innerindex] // we have successfully moved the particle
&& !OriginIx2[descdata.type[exclevel] ].includes(partpos) // it's actually a new particle position
@@ -882,36 +815,23 @@ namespace ABACUS {
descdata.Ix2exc[exclevel][innerindex] = partpos;
desclabelfound[ndesc_found] = Return_State_Label (descdata, OriginIx2);
desctypefound[ndesc_found] = 1;
- //cout << "For state with OriginIx2, ScanIx2:" << endl;
- //cout << OriginIx2[exclevel] << endl;
- //cout << ScanIx2[exclevel] << endl;
- //if (currentdata.nexc[exclevel] > 0) {
- //cout << "with current excitations (holes, particles):" << endl;
- //cout << currentdata.Ix2old[exclevel] << endl;
- //cout << currentdata.Ix2exc[exclevel] << endl;
- //}
- //cout << "\tFound new descendent of type " << desctypefound[ndesc_found] << ": label " << desclabelfound[ndesc_found] << "\tholes " << descdata.Ix2old[exclevel] << "\tpart " << descdata.Ix2exc[exclevel] << endl;
ndesc_found++;
if (cinbreaks) { char a; cin >> a;}
}
} // if (currentdata.nexc[exclevel] > 0)
-
} // if (type_required == 1)
-
if (type_required == 2) {
// Now add a new p-h pair at the inner(right)most position, at each level from exclevel upwards,
// putting the particle and hole to each available positions at the edge of vacancy/occupancy blocks.
- //cout << "Trying for type 2 descendent. exclevel = " << exclevel << "\tcurrentdata.nexc.size() = " << currentdata.nexc.size() << endl;
-
- //for (int exclevel_newph = exclevel; exclevel_newph < ScanIx2.size(); ++exclevel_newph) {
for (int exclevel_newph = exclevel; exclevel_newph < currentdata.nexc.size(); ++exclevel_newph) {
- if (ScanIx2[currentdata.type[exclevel_newph] ].size() <= currentdata.nexc[exclevel_newph]) continue; // no space for another p-h
+ if (ScanIx2[currentdata.type[exclevel_newph] ].size() <= currentdata.nexc[exclevel_newph])
+ continue; // no space for another p-h
// Define the objects for the newstatedata:
Vect<int> type_new = currentdata.type;
@@ -935,8 +855,6 @@ namespace ABACUS {
}
}
- //cout << "Here 1" << endl;
-
State_Label_Data descdatanewph (type_new, M_new, nexc_new, Ix2old_new, Ix2exc_new);
// We now look for all possible hole positions,
@@ -944,122 +862,7 @@ namespace ABACUS {
// under the condition of obeying the `towards the block center' rule.
Vect<bool> isgoodnewholepos = Is_Good_New_Hole_Position (OriginIx2, currentdata, exclevel_newph);
- /* The function call above replaces the whole block here:
- Vect<bool> isgoodnewholepos(false, OriginIx2[descdatanewph.type[exclevel_newph] ].size());
- for (int ih = 0; ih < OriginIx2[descdatanewph.type[exclevel_newph] ].size(); ++ih) {
-
- int candidateIx2old = OriginIx2[descdatanewph.type[exclevel_newph] ][ih];
-
- // candidateIx2old is an acceptable position for the new hole provided the following conditions are fulfilled:
- // A- it is in OriginIx2
- // B- it follows the ordering rule, i.e. it sits in the middle of previous particle excitations,
- // namely between Ix2old[index_new - 1] (if this exists) and Ix2old[index_new] (if this exists)
- // C- it is next to an OriginIx2 vacancy or immediately right of Ix2old[index_new - 1] (if this exists)
- // or immediately left of Ix2old[index_new] (if this exists)
- // D- it does not break the `towards the center' rule
- // (it will break the rule at this point if it is created away from an OriginIx2 boundary (and thus next to a preexisting excitation),
- // and if this excitation and it are not in the same sideblock (in other words: if there is a sideblock boundary between them)
-
- //cout << "candidateIx2old " << candidateIx2old << " being tested" << endl;
- // A
- if (!OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old)) {
- // is not contained in OriginIx2
- //cout << "candidateIx2old " << candidateIx2old << " rejected for reason A" << endl;
- continue;
- }
-
- // B1
- if (currentdata.nexc[exclevel_newph] > 0
- && candidateIx2old <= currentdata.Ix2old[exclevel_newph][index_new - 1]) {
- // there is at least one hole exc to the left, and the candidate position isn't right of Ix2old[index_new - 1]
- //cout << "candidateIx2old " << candidateIx2old << " rejected for reason B1" << endl;
- continue;
- }
-
- // B2
- if (currentdata.nexc[exclevel_newph] > 1
- && candidateIx2old >= currentdata.Ix2old[exclevel_newph][index_new]) {
- // there is at least one hole exc to the right, and the candidate position isn't left of Ix2old[index_new]
- //cout << "candidateIx2old " << candidateIx2old << " rejected for reason B2" << endl;
- continue;
- }
-
- // C- it is next to an OriginIx2 vacancy or immediately right of Ix2old[index_new - 1] (if this exists)
- // or immediately left of Ix2old[index_new] (if this exists)
- if (!(!OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old + 2) || !OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old - 2))
- // doesn't sit next to an OriginIx2 vacancy
- && (currentdata.nexc[exclevel_newph] == 0 || candidateIx2old != currentdata.Ix2old[exclevel_newph][index_new - 1] + 2)
- // doesn't sit immediately right of first hole excitation to the left
- && (currentdata.nexc[exclevel_newph] <= 1 || candidateIx2old != currentdata.Ix2old[exclevel_newph][index_new] - 2)
- // doesn't sit immediately left of first hole excitation to the right
- ) {
- //cout << "candidateIx2old " << candidateIx2old << " rejected for reason C" << endl;
- continue;
- }
-
- // D- it does not break the `towards the center' rule
- // In other words, if created away from a block boundary but next to a preexisting hole,
- // must be in same sideblock as this particle:
-
- // Determine the size of the block of OriginIx2 in which this hole sits:
- int nroccupiedtoleft = 0;
- while (OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old -2*(nroccupiedtoleft + 1)))
- nroccupiedtoleft++;
- int nroccupiedtoright = 0;
- while (OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old +2*(nroccupiedtoright + 1)))
- nroccupiedtoright++;
-
- // We can determine whether the new hole would be left- or right-moving
- bool hole_candidate_is_left_moving = nroccupiedtoleft >= nroccupiedtoright;
- bool hole_candidate_is_right_moving = nroccupiedtoleft < nroccupiedtoright;
-
- if (hole_candidate_is_left_moving
- && (currentdata.nexc[exclevel_newph] > 0 && candidateIx2old == currentdata.Ix2old[exclevel_newph][index_new - 1] + 2)
- // it is created to the right of a preexisting hole excitation
- && OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old + 2) // and is not sitting at the boundary
- && (currentdata.nexc[exclevel_newph] <= 1 || candidateIx2old != currentdata.Ix2old[exclevel_newph][index_new] - 2)
- // and is not sitting just left of another preexisting hole excitation which is also left moving
- )
- {
- //cout << "candidateIx2old " << candidateIx2old << " rejected for reason D1" << endl;
- continue;
- }
-
- if (hole_candidate_is_right_moving
- && (currentdata.nexc[exclevel_newph] > 1 && candidateIx2old == currentdata.Ix2old[exclevel_newph][index_new] - 2)
- // it is created to the left of a preexisting hole excitation
- && OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2old - 2) // and is not sitting at the boundary
- && (currentdata.nexc[exclevel_newph] == 0 || candidateIx2old != currentdata.Ix2old[exclevel_newph][index_new - 1] + 2)
- // and is not sitting just right of another preexisting hole excitation which is also right moving
- )
- {
- //cout << "candidateIx2old " << candidateIx2old << " rejected for reason D2" << endl;
- continue;
- }
-
-
- // If we have reached this point, candidateIx2old is acceptable.
-
- isgoodnewholepos[ih] = true;
-
- } // for (int ih
- */
-
-
-
- //cout << "Here 2" << endl;
-
- //cout << "\tisgoodnewholdpos = " << isgoodnewholepos << endl;
-
- //cout << "Looking for a new particle position: OriginIx2, ScanIx2:" << endl;
- //cout << OriginIx2[exclevel_newph] << endl;
- //cout << ScanIx2[exclevel_newph] << endl;
- //if (currentdata.nexc[exclevel_newph] > 0) {
- // cout << "Current excitations (holes, particles):" << endl;
- // cout << currentdata.Ix2old[exclevel_newph] << endl;
- // cout << currentdata.Ix2exc[exclevel_newph] << endl;
- //}
// We now look for all possible particle positions,
// the allowable ones being either at the edge of a block, or next to an existing particle excitation,
@@ -1079,8 +882,6 @@ namespace ABACUS {
for (int candidateIx2exc = Ix2excmin; candidateIx2exc <= Ix2excmax; candidateIx2exc += 2) {
- //cout << "Here a" << endl;
-
// candidateIx2exc is an acceptable position for the new particle provided the following conditions are fulfilled:
// A- it is not in OriginIx2
// B- it follows the ordering rule, i.e. it sits in the middle of previous particle excitations,
@@ -1088,67 +889,63 @@ namespace ABACUS {
// C- it is next to an OriginIx2 or immediately right of Ix2exc[index_new - 1] (if this exists)
// or immediately left of Ix2exc[index_new] (if this exists)
// D- it does not break the `towards the center' rule
- // (it will break the rule at this point if it is created away from an OriginIx2 boundary (and thus next to a preexisting excitation),
- // and if this excitation and it are not in the same sideblock (in other words: if there is a sideblock boundary between them)
+ // (it will break the rule at this point if it is created away from an OriginIx2 boundary
+ // (and thus next to a preexisting excitation),
+ // and if this excitation and it are not in the same sideblock
+ // (in other words: if there is a sideblock boundary between them)
- //cout << "candidateIx2exc " << candidateIx2exc << " being tested" << endl;
// A
if (OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2exc)) {
// is contained in OriginIx2
- //cout << "candidateIx2exc " << candidateIx2exc << " rejected for reason A" << endl;
continue;
}
- //cout << "Here b" << endl;
-
// B1
if (currentdata.nexc[exclevel_newph] > 0
&& candidateIx2exc <= currentdata.Ix2exc[exclevel_newph][index_new - 1]) {
// there is at least one particle exc to the left, and the candidate position isn't right of Ix2exc[index_new - 1]
- //cout << "candidateIx2exc " << candidateIx2exc << " rejected for reason B1" << endl;
continue;
}
- //cout << "Here c" << endl;
-
// B2
if (currentdata.nexc[exclevel_newph] > 1
&& candidateIx2exc >= currentdata.Ix2exc[exclevel_newph][index_new]) {
// there is at least one particle exc to the right, and the candidate position isn't left of Ix2exc[index_new]
- //cout << "candidateIx2exc " << candidateIx2exc << " rejected for reason B2" << endl;
continue;
}
- //cout << "Here d" << endl;
-
// C- it is next to an OriginIx2 or immediately right of Ix2exc[index_new - 1] (if this exists)
// or immediately left of Ix2exc[index_new] (if this exists)
- if (!(OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2exc + 2) || OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2exc - 2))
+ if (!(OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2exc + 2)
+ || OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2exc - 2))
// doesn't sit next to an OriginIx2
- && (currentdata.nexc[exclevel_newph] == 0 || candidateIx2exc != currentdata.Ix2exc[exclevel_newph][index_new - 1] + 2)
+ && (currentdata.nexc[exclevel_newph] == 0
+ || candidateIx2exc != currentdata.Ix2exc[exclevel_newph][index_new - 1] + 2)
// doesn't sit immediately right of first particle excitation to the left
- && (currentdata.nexc[exclevel_newph] <= 1 || candidateIx2exc != currentdata.Ix2exc[exclevel_newph][index_new] - 2)
+ && (currentdata.nexc[exclevel_newph] <= 1
+ || candidateIx2exc != currentdata.Ix2exc[exclevel_newph][index_new] - 2)
// doesn't sit immediately left of first particle excitation to the right
) {
- //cout << "candidateIx2exc " << candidateIx2exc << " rejected for reason C" << endl;
continue;
}
- //cout << "Here e" << endl;
-
// D- it does not break the `towards the center' rule
// In other words, if created away from a block boundary but next to a preexisting particle,
// must be in same sideblock as this particle:
// Determine the size of the block of OriginIx2 vacancies in which this particle sits:
- bool candidate_is_left_of_all_OriginIx2 = (candidateIx2exc < OriginIx2[descdatanewph.type[exclevel_newph] ].min()); // this makes it left-moving
- bool candidate_is_right_of_all_OriginIx2 = (candidateIx2exc > OriginIx2[descdatanewph.type[exclevel_newph] ].max()); // this makes it right-moving
+ bool candidate_is_left_of_all_OriginIx2 =
+ (candidateIx2exc < OriginIx2[descdatanewph.type[exclevel_newph] ].min()); // this makes it left-moving
+ bool candidate_is_right_of_all_OriginIx2 =
+ (candidateIx2exc > OriginIx2[descdatanewph.type[exclevel_newph] ].max()); // this makes it right-moving
int nremptytoleft = 0;
- if (candidate_is_left_of_all_OriginIx2) nremptytoleft = (candidateIx2exc - Ix2_min[descdatanewph.type[exclevel_newph] ])/2;
+ if (candidate_is_left_of_all_OriginIx2)
+ nremptytoleft = (candidateIx2exc - Ix2_min[descdatanewph.type[exclevel_newph] ])/2;
else while (!OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2exc -2*(nremptytoleft + 1)))
nremptytoleft++;
int nremptytoright = 0;
- if (candidate_is_right_of_all_OriginIx2) nremptytoright = (Ix2_max[descdatanewph.type[exclevel_newph] ] - candidateIx2exc)/2;
+ if (candidate_is_right_of_all_OriginIx2)
+ nremptytoright = (Ix2_max[descdatanewph.type[exclevel_newph] ] - candidateIx2exc)/2;
else while (!OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2exc +2*(nremptytoright + 1)))
nremptytoright++;
// We can determine whether the new particle would be left- or right-moving
@@ -1157,82 +954,61 @@ namespace ABACUS {
bool candidate_is_right_moving = candidate_is_right_of_all_OriginIx2
|| (!candidate_is_left_of_all_OriginIx2 && nremptytoleft < nremptytoright);
// Consistency checks:
- if (candidate_is_left_moving && candidate_is_right_moving) ABACUSerror("New particle moving left and right at same time");
- if (!candidate_is_left_moving && !candidate_is_right_moving) ABACUSerror("New particle not moving either left or right");
-
- //cout << "Here f" << endl;
+ if (candidate_is_left_moving && candidate_is_right_moving)
+ ABACUSerror("New particle moving left and right at same time");
+ if (!candidate_is_left_moving && !candidate_is_right_moving)
+ ABACUSerror("New particle not moving either left or right");
if (candidate_is_left_moving
- && (currentdata.nexc[exclevel_newph] > 0 && candidateIx2exc == currentdata.Ix2exc[exclevel_newph][index_new - 1] + 2)
- // it is created to the right of a preexisting particle excitation
- && !OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2exc + 2) // and is not sitting at the boundary
- && (currentdata.nexc[exclevel_newph] <= 1 || candidateIx2exc != currentdata.Ix2exc[exclevel_newph][index_new] - 2)
+ && (currentdata.nexc[exclevel_newph] > 0
+ && candidateIx2exc == currentdata.Ix2exc[exclevel_newph][index_new - 1] + 2)
+ // it is created to the right of a preexisting particle excitation
+ && !OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2exc + 2)
+ // and is not sitting at the boundary
+ && (currentdata.nexc[exclevel_newph] <= 1
+ || candidateIx2exc != currentdata.Ix2exc[exclevel_newph][index_new] - 2)
// and is not sitting just left of another preexisting particle excitation which is also left moving
)
{
- //cout << "candidateIx2exc " << candidateIx2exc << " rejected for reason D1" << endl;
continue;
}
- //cout << "Here g" << endl;
-
if (candidate_is_right_moving
- && (currentdata.nexc[exclevel_newph] > 1 && candidateIx2exc == currentdata.Ix2exc[exclevel_newph][index_new] - 2)
- // it is created to the left of a preexisting particle excitation
- && !OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2exc - 2) // and is not sitting at the boundary
- && (currentdata.nexc[exclevel_newph] == 0 || candidateIx2exc != currentdata.Ix2exc[exclevel_newph][index_new - 1] + 2)
+ && (currentdata.nexc[exclevel_newph] > 1
+ && candidateIx2exc == currentdata.Ix2exc[exclevel_newph][index_new] - 2)
+ // it is created to the left of a preexisting particle excitation
+ && !OriginIx2[descdatanewph.type[exclevel_newph] ].includes (candidateIx2exc - 2)
+ // and is not sitting at the boundary
+ && (currentdata.nexc[exclevel_newph] == 0
+ || candidateIx2exc != currentdata.Ix2exc[exclevel_newph][index_new - 1] + 2)
// and is not sitting just right of another preexisting particle excitation which is also right moving
)
{
- //cout << "candidateIx2exc " << candidateIx2exc << " rejected for reason D2" << endl;
continue;
}
- //cout << "\tFound a possible exc position at " << candidateIx2exc << endl;
-
// If we have reached this point, candidateIx2exc is acceptable.
// Immediately construct all descendents with this part position:
- //cout << "Here h" << endl;
-
// We now select the hole position closest to left or right:
int ihclosestleft = -1;
int ihclosestright = -1;
for (int ih = 0; ih < OriginIx2[descdatanewph.type[exclevel_newph] ].size(); ++ih)
if (isgoodnewholepos[ih])
{
- /*
- //cout << "Here alpha" << endl;
- descdatanewph.Ix2old[exclevel_newph][index_new] = OriginIx2[descdatanewph.type[exclevel_newph] ][ih];
- //cout << "Here beta" << endl;
- descdatanewph.Ix2exc[exclevel_newph][index_new] = candidateIx2exc;
- //cout << "Here gamma" << endl;
- desclabelfound[ndesc_found] = Return_State_Label (descdatanewph, OriginIx2);
- //cout << "Here delta" << endl;
- desctypefound[ndesc_found] = 2;
- //cout << "For state with OriginIx2, ScanIx2:" << endl;
- //cout << OriginIx2[exclevel_newph] << endl;
- //cout << ScanIx2[exclevel_newph] << endl;
- //if (currentdata.nexc[exclevel_newph] > 0) {
- // cout << "with current excitations (holes, particles):" << endl;
- // cout << currentdata.Ix2old[exclevel_newph] << endl;
- // cout << currentdata.Ix2exc[exclevel_newph] << endl;
- //}
- //cout << "\tFound new descendent of type " << desctypefound[ndesc_found] << ": label " << desclabelfound[ndesc_found] << "\tholes " << descdatanewph.Ix2old[exclevel_newph] << "\tpart " << descdatanewph.Ix2exc[exclevel_newph] << endl;
- ndesc_found++;
-
- if (cinbreaks) { char a; cin >> a;}
- */
- // New in ++G_3.1:
- if (OriginIx2[descdatanewph.type[exclevel_newph] ][ih] - candidateIx2exc < 0) // new hole is left of new particle
+ if (OriginIx2[descdatanewph.type[exclevel_newph] ][ih] - candidateIx2exc < 0)
+ // new hole is left of new particle
if (ihclosestleft == -1 // we hadn't found a hole previously
|| ihclosestleft >= 0 // we had aleady found a new hole to the left
- && OriginIx2[descdatanewph.type[exclevel_newph] ][ih] > OriginIx2[descdatanewph.type[exclevel_newph] ][ihclosestleft]) //
+ && OriginIx2[descdatanewph.type[exclevel_newph] ][ih] >
+ OriginIx2[descdatanewph.type[exclevel_newph] ][ihclosestleft])
ihclosestleft = ih;
- if (OriginIx2[descdatanewph.type[exclevel_newph] ][ih] - candidateIx2exc > 0) // new hole is right of new particle
+ if (OriginIx2[descdatanewph.type[exclevel_newph] ][ih] - candidateIx2exc > 0)
+ // new hole is right of new particle
if (ihclosestright == -1 // we hadn't found a hole previously
|| ihclosestright >= 0 // we had aleady found a new hole to the right
- && OriginIx2[descdatanewph.type[exclevel_newph] ][ih] < OriginIx2[descdatanewph.type[exclevel_newph] ][ihclosestright]) //
+ && OriginIx2[descdatanewph.type[exclevel_newph] ][ih] <
+ OriginIx2[descdatanewph.type[exclevel_newph] ][ihclosestright])
ihclosestright = ih;
} // if (isgoodnewholepos[ih])
// for ih
@@ -1255,8 +1031,6 @@ namespace ABACUS {
} // for (int candidateIx2exc)
- //cout << "Here 3" << endl;
-
} // for (int exclevel_newph)
} // if (type_required == 2)
@@ -1286,7 +1060,8 @@ namespace ABACUS {
// Start by finding the possible hole positions of the state without the innermost p-h pair:
Vect<int> nexc_new = currentdata.nexc;
- if (currentdata.nexc[exclevel] < 1) ABACUSerror("Should not call type 3 descendent if there are no ph exc at exclevel");
+ if (currentdata.nexc[exclevel] < 1)
+ ABACUSerror("Should not call type 3 descendent if there are no ph exc at exclevel");
nexc_new[exclevel] -= 1; // we remove the innermost ph pair
int innerindex = currentdata.nexc[exclevel]/2; // index of ph pair we remove
@@ -1339,15 +1114,11 @@ namespace ABACUS {
} // if (type_required == 4)
-
-
Vect<string> desclabelfoundresized (ndesc_found);
for (int i = 0; i < ndesc_found; ++i) {
desclabelfoundresized[i] = desclabelfound[i];
}
- //cout << "For state with label " << ScanStateLabel << ", found " << ndesc_found << " descendents of type " << type_required << endl;
- //cout << desclabelfoundresized << endl;
if (cinbreaks) { char a; cin >> a;}
return(desclabelfoundresized);
@@ -1355,12 +1126,9 @@ namespace ABACUS {
} // Vect<string> Descendents
-
// Specialization for LiebLin gas:
Vect<string> Descendents (const LiebLin_Bethe_State& ScanState, const LiebLin_Bethe_State& OriginState, int type_required)
- //string ScanStateLabel, const Vect<Vect<int> >& ScanIx2, const Vect<Vect<int> >& OriginIx2,
- // const Vect<int>& Ix2_min, const Vect<int>& Ix2_max, int type_required)
{
Vect<Vect<int> > ScanIx2here(1);
ScanIx2here[0] = ScanState.Ix2;
@@ -1375,25 +1143,7 @@ namespace ABACUS {
// If the state is an outer skeleton, we use a slightly modified OriginIx2 (in which the outermost
// rapidities at level zero are put to the outer skeleton position convention) for computing the descendents.
- //if (ScanState.Is_Outer_Skeleton()) { // since the state is an outer skeleton, we first modify the OriginIx2
- //if (ScanState.N >= 2 && ScanState.Ix2[0] == LIEBLIN_Ix2_MIN + (ScanState.N % 2) + 1 && ScanState.Ix2[ScanState.N-1] == LIEBLIN_Ix2_MAX - (ScanState.N % 2) - 1) { // since the state is an outer skeleton, we first modify the OriginIx2
if (Is_Outer_Skeleton(ScanState)) {
- //cout << "\tDetected outer skeleton in Descendents: " << ScanState.label << endl;
- /* First (failed) attempt
- OriginIx2here[0][0] = LIEBLIN_Ix2_MIN + (ScanState.N % 2) + 3; // The OriginIx2here endpoints are set one step internally next to the Skeleton position conventions
- OriginIx2here[0][OriginState.N - 1] = LIEBLIN_Ix2_MAX - (ScanState.N % 2) - 3;
- // Obtain the descendends using this modified OriginIx2:
- Vect<string> desc_mod = Descendents (ScanState.label, ScanIx2here, OriginIx2here, Ix2_min, Ix2_max, type_required);
- // Translate the obtained descendends into ones corresponding to OriginIx2:
- LiebLin_Bethe_State LabellingState = ScanState;
- for (int idesc = 0; idesc < desc_mod.size(); ++idesc) {
- LabellingState.Set_to_Label (desc_mod[idesc], OriginIx2here[0]); // Set quantum numbers according to OriginIx2here
- LabellingState.Set_Label_from_Ix2 (OriginState.Ix2); // Now reset label on OriginIx2 from the correctly set Ix2
- desc_mod[idesc] = LabellingState.label;
- cout << "\tidesc " << idesc << "\tlabel " << LabellingState.label << "\tIx2 " << LabellingState.Ix2 << endl;
- }
- return(desc_mod);
- */
// Construct and descend a state with 2 less particles:
if (ScanState.N < 3) ABACUSerror("Skeleton descendent logic at fixed iK not implemented for N < 3.");
LiebLin_Bethe_State ReducedScanState (ScanState.c_int, ScanState.L, ScanState.N - 2);
@@ -1414,391 +1164,25 @@ namespace ABACUS {
LabellingState.Ix2[ScanState.N - 1] = LIEBLIN_Ix2_MAX - (ScanState.N % 2) - 1;
LabellingState.Set_Label_from_Ix2 (OriginState.Ix2); // Now reset label on OriginIx2 from the correctly set Ix2
desc_mod[idesc] = LabellingState.label;
- //cout << "\tidesc " << idesc << "\tlabel " << LabellingState.label << "\tIx2 " << LabellingState.Ix2 << endl;
}
- //cout << "\tFound " << desc_mod.size() << "descendents, " << endl;
- //cout << "\t" << desc_mod << endl;
desc_found = desc_mod;
}
// If not outer skeleton, just return straight descendents
else desc_found = Descendents (ScanState.label, ScanIx2here, OriginIx2here, Ix2_min, Ix2_max, type_required);
- //return(Descendents (ScanState.label, ScanIx2here, OriginIx2here, Ix2_min, Ix2_max, type_required));
return(desc_found);
}
+
+
// Specialization for Heisenberg:
Vect<string> Descendents (const Heis_Bethe_State& ScanState, const Heis_Bethe_State& OriginState, int type_required)
{
- return(Descendents (ScanState.label, ScanState.Ix2, OriginState.Ix2, ScanState.base.Ix2_min, ScanState.base.Ix2_max, type_required));
+ return(Descendents (ScanState.label, ScanState.Ix2, OriginState.Ix2,
+ ScanState.base.Ix2_min, ScanState.base.Ix2_max, type_required));
}
-
-
-
-
- // ABACUS++T version:
- /*
- //Vect<string> Descendents (const LiebLin_Bethe_State& ScanState, const LiebLin_Bethe_State& OriginState)
- Vect<string> Descendents (const LiebLin_Bethe_State& ScanState, const LiebLin_Bethe_State& OriginState, int type_required)
- //Descendent_Data Descendents (const LiebLin_Bethe_State& ScanState, const LiebLin_Bethe_State& OriginState, int type_required)
- {
-
- // THESE EXPLANATIONS ARE DEPRECATED
-
- // A given state is labeled by pairs (Ix2old, Ix2exc) of modified quantum numbers,
- // say (Ix2old[0][0], Ix2exc[0][0]) ... (Ix2old[0][nexc[0] ], Ix2exc[0][nexc[0] ]) at level 0
- // with the constraint that Ix2old and Ix2exc are strictly ordered.
- // Higher levels are treated similarly.
-
- // By definition, the descendents are constructed according to two possibilities:
-
- // First, if type_required == 0, by taking the inner(right)most index particle (so at index (nexc[i]+1)/2)
- // and moving it one step further in the direction it was moving, if possible.
- // The expected data_value in this case is simply data_value_ref of the ancestor.
-
- // Second, if type_required == 1, by adding another Ix2old Ix2exc pair,
- // letting the hole take all possible values of Ix2old between Ix2old[i][(nexc[i]+1)/2 ] and Ix2old[i][(nexc[i]+1)/2 + 1]
- // and putting the corresponding Ix2exc to the first available position on the left or right (if any),
- // without annihilating another hole. In other words, we add a Ix2old Ix2exc pair in the (right)middle, respecting the ordering rule.
- // The expected data_value in this case is the ancestor's data_value multiplied by the cost of adding a particle-hole (ph_cost).
-
- // IMPORTANT NOTE: THE IMPLEMENTATION IS FOR NOW ONLY VALID FOR LIEB-LINIGER.
- // The logic is however extensible to the case of multiple base levels.
-
- // Number of descendents:
- int ndesc_possible = (type_required == 0 ? 1 : ScanState.N * 2); // upper bound guess; should be refined.
- Vect<string> desclabelfound (ndesc_possible);
- Vect<int> desctypefound (ndesc_possible);
- int ndesc_found = 0;
-
- // First read the current state data:
- State_Label_Data currentdata = Read_State_Label (ScanState.label, OriginState.Ix2);
-
- if (type_required == 0) {
- // We move the inner(right)most hole one more step towards the center of the block of Ix2 in which it sits.
-
- // Is there already an excitation at level 0? If so, move inner(right)most particle one step further.
- if (currentdata.nexc[0] > 0) {
-
- //cout << "Here a" << endl;
-
- // Produce a new state_label_data:
- State_Label_Data descdata = Read_State_Label (ScanState.label, OriginState.Ix2);
- // Identify the inner(right)most excitation:
- int innerindex = currentdata.nexc[0]/2;
-
- int newholepos = currentdata.Ix2old[0][innerindex];
-
- // Determine the size of the block of OriginState.Ix2 in which this hole sits:
- int nroccupiedtoleft = 0;
- while (OriginState.Ix2.includes (currentdata.Ix2old[0][innerindex] -2*(nroccupiedtoleft + 1)))
- //while (ScanState.Ix2.includes (currentdata.Ix2old[0][innerindex] -2*(nroccupiedtoleft + 1)))
- //while (OriginState.Ix2.includes (currentdata.Ix2old[0][innerindex] -2*(nroccupiedtoleft + 1))
- //&& ScanState.Ix2.includes (currentdata.Ix2old[0][innerindex] -2*(nroccupiedtoleft + 1)))
- ////&& !currentdata.Ix2old[0].includes(currentdata.Ix2old[0][innerindex] -2*(nroccupiedtoleft + 1)))
- nroccupiedtoleft++;
- int nroccupiedtoright = 0;
- while (OriginState.Ix2.includes (currentdata.Ix2old[0][innerindex] +2*(nroccupiedtoright + 1)))
- //while (ScanState.Ix2.includes (currentdata.Ix2old[0][innerindex] +2*(nroccupiedtoright + 1)))
- //while (OriginState.Ix2.includes (currentdata.Ix2old[0][innerindex] +2*(nroccupiedtoright + 1))
- // && ScanState.Ix2.includes (currentdata.Ix2old[0][innerindex] +2*(nroccupiedtoright + 1)))
- ////&& !currentdata.Ix2old[0].includes(currentdata.Ix2old[0][innerindex] +2*(nroccupiedtoright + 1)))
- nroccupiedtoright++;
-
- //cout << "Here b" << endl;
-
- //cout << "holeIx2 = " << currentdata.Ix2old[0][innerindex] << "\tnroccupiedtoleft = " << nroccupiedtoleft << "\tnroccupiedtoright = " << nroccupiedtoright << endl;
- // Move the hole further in:
- // Requirements for end configuration: hole must be further near middle, so
- // if nroccupiedtoleft < nroccupiedtoright, move towards the right.
- // if nroccupiedtoleft > nroccupiedtoright, move towards the left.
- // If the two are then equal, choose hole moved from right to left.
- // if moved towards the right: nroccupiedtoleft + 1 < nroccupiedtoright - 1
- // if moved towards the left: nroccupiedtoleft - 1 <= nroccupiedtoright + 1
-
- if (//nroccupiedleft < nroccupiedtoright && // redundant from next condition
- nroccupiedtoleft - nroccupiedtoright + 2 < 0) newholepos += 2;
- else if (// nroccupiedright > nroccupiedtoright && // redundant from next condition
- nroccupiedtoleft - nroccupiedtoright - 2 >= 0) newholepos -= 2;
-
- if (newholepos != currentdata.Ix2old[0][innerindex] // we have successfully moved the hole
- && !currentdata.Ix2old[0].includes(newholepos) // new hole position is not already taken
- )
- { // we have found a descendent
- descdata.Ix2old[0][innerindex] = newholepos;
- desclabelfound[ndesc_found] = Return_State_Label (descdata, OriginState.Ix2);
- desctypefound[ndesc_found++] = 0;
- }
-
- //cout << "Here c" << endl;
-
- } // if (nexc > 0)
- } // if (type_required == 0)
-
-
- if (type_required == 1) {
- // Is there already an excitation at level 0? If so, move inner(right)most particle one step further.
- if (currentdata.nexc[0] > 0) {
- // Produce a new state_label_data:
- State_Label_Data descdata = Read_State_Label (ScanState.label, OriginState.Ix2);
- // Identify the inner(right)most excitation:
- int innerindex = currentdata.nexc[0]/2;
-
- int newpartpos = currentdata.Ix2exc[0][innerindex];
-
- // Determine the size of the vacancy block of OriginState.Ix2 in which this particle sits:
- int nremptytoleft = 0;
- while (!OriginState.Ix2.includes (currentdata.Ix2exc[0][innerindex] -2*(nremptytoleft+1)))
- nremptytoleft++;
- int nremptytoright = 0;
- while (!OriginState.Ix2.includes (currentdata.Ix2exc[0][innerindex] + 2*(nremptytoright+1)))
- nremptytoright++;
- // BUG HERE: doesn't terminate if there is no particle to the left or right...
-
-
- if (nremptytoleft - nremptytoright + 2 < 0) newpartpos += 2;
- else if (nremptytoleft - nremptytoright + 2 >= 0) newpartpos -= 2;
-
- if (newpartpos != currentdata.Ix2exc[0][innerindex] // we have successfully moved the hole
- && !currentdata.Ix2exc[0].includes(newpartpost) // new particle position is not already taken
- )
- { // we have found a descendent
- descdata.Ix2exc[0][innerindex] = newpartpos;
- desclabelfound[ndesc_found] = Return_State_Label (descdata, OriginState.Ix2);
- desctypefound[ndesc_found++] = 1;
- }
-
- // FROM ++T, DEPRECATED IN ++G:
- // Can this Ix2exc be moved one more step in the same direction? Try it out.
- ////descdata.Ix2exc[0][innerindex] += (currentdata.Ix2exc[0][innerindex] > currentdata.Ix2old[0][innerindex] ? 2 : -2);
- //int newpartpos = currentdata.Ix2exc[0][innerindex] + (currentdata.Ix2exc[0][innerindex] > currentdata.Ix2old[0][innerindex] ? 2 : -2);
- // Move until we get a consistent new configuration:
- // First, this quantum number was not already occupied
- // Second, this quantum number does not annihilate one of the holes:
- //while (ScanState.Ix2.includes(newpartpos) || currentdata.Ix2old[0].includes(newpartpos))
- // newpartpos += (currentdata.Ix2exc[0][innerindex] > currentdata.Ix2old[0][innerindex] ? 2 : -2);
-
- // If this new particle position is to the right of the Ix2exc of one index lower, we've got a descendent:
- //if (innerindex == 0 || newpartpos > currentdata.Ix2exc[0][innerindex - 1]
- // //&& abs(newpartpos) <= 13 // TEMPORARY LIMIT: INDUCE FINITE NR OF STATES
- // && (innerindex == currentdata.nexc[0] - 1 || newpartpos < currentdata.Ix2exc[0][innerindex + 1])) {
- // We have a descendent,
- ////cout << "\tFound increased displacement at innerindex " << innerindex << endl;
- ////cout << descdata.Ix2exc[0][innerindex] << " to " << newpartpos << endl;
- //descdata.Ix2exc[0][innerindex] = newpartpos;
- //desclabelfound[ndesc_found] = Return_State_Label (descdata, OriginState.Ix2);
- //desctypefound[ndesc_found++] = 1;
- //}
-
- } //if (currentdata.nexc[0] > 0)
- } // if (type_required == 1)
-
-
- if (type_required == 2) {
- // Now add a new p-h pair at the inner(right)most position, scanning the hole position immediately
- // but putting the particle to the first available left and right positions (if any).
-
- // type_required == 2 means that the hole must be either at the edge of an OriginIx2 domain, or next to an existing hole.
-
- // Define the objects for the newstatedata:
- Vect<int> type_new = currentdata.type;
- Vect<int> M_new = currentdata.M;
- Vect<int> nexc_new = currentdata.nexc;
- nexc_new[0] += 1; // we drill one more particle-hole pair at level 0
- int index_new = (currentdata.nexc[0] + 1)/2; // we put the new p-h pair at index index_new.
-
- int ntypespresent = 1; // only one type for LiebLin
- Vect<Vect<int> > Ix2old_new(ntypespresent);
- Vect<Vect<int> > Ix2exc_new(ntypespresent);
- for (int it = 0; it < ntypespresent; ++it) Ix2old_new[it] = Vect<int>(ABACUS::max(nexc_new[it],1));
- for (int it = 0; it < ntypespresent; ++it) Ix2exc_new[it] = Vect<int>(ABACUS::max(nexc_new[it],1));
-
- // Copy earlier data in:
- for (int it = 0; it < ntypespresent; ++it) {
- for (int i = 0; i < currentdata.nexc[it]; ++i) {
- Ix2old_new[it][i + (i >= index_new)] = currentdata.Ix2old[it][i];
- Ix2exc_new[it][i + (i >= index_new)] = currentdata.Ix2exc[it][i];
- }
- //cout << "current Ix2old: " << currentdata.Ix2old[0] << endl;
- //cout << "current Ix2exc: " << currentdata.Ix2exc[0] << endl;
- //cout << "allocated new Ix2old: " << Ix2old_new[0] << endl;
- //cout << "allocated new Ix2exc: " << Ix2exc_new[0] << endl;
- }
-
- State_Label_Data descdatanewph (type_new, M_new, nexc_new, Ix2old_new, Ix2exc_new);
-
- //cout << "\ttype: " << descdatanewph.type << endl;
- //cout << "\tM: " << descdatanewph.M << endl;
- //cout << "\tnexc: " << descdatanewph.nexc << endl;
- //cout << "\tIx2old: " << descdatanewph.Ix2old[0] << endl;
- //cout << "\tIx2new: " << descdatanewph.Ix2exc[0] << endl;
-
- // Now find all the possible positions for the new hole:
- // The new hole should be between Ix2old_new[0][innerindex - 1] and Ix2old_new[0][innerindex + 1]
- // if those exist (i.e., modulo lack of constraint at the left/right boundaries).
- int newpartpos;
- for (int i = 0; i < ScanState.N; ++i) {
-
- // Determine the size of the block of OriginState.Ix2 in which this hole sits:
- int nroccupiedtoleft = 0;
- while (OriginState.Ix2.includes (ScanState.Ix2[i] -2*(nroccupiedtoleft + 1)))
- nroccupiedtoleft++;
- int nroccupiedtoright = 0;
- while (OriginState.Ix2.includes (ScanState.Ix2[i] +2*(nroccupiedtoright + 1)))
- nroccupiedtoright++;
- // This will be used in the next conditions to check whether the new hole would sit in a left or right block.
-
- if ((currentdata.nexc[0] == 0 // no earlier p-h in state so no left boundary for new hole; index_new == 0
- || ScanState.Ix2[i] > currentdata.Ix2old[0][index_new - 1])
- && (currentdata.nexc[0] <= 1 // at most one p-h in state so no right boundary for new hole; index_new <= 1
- || ScanState.Ix2[i] < currentdata.Ix2old[0][index_new])
- //&& (currentdata.nexc[0] == 0 || !currentdata.Ix2exc[0].includes(ScanState.Ix2[i]))
- // new hole is not one of the already existing p excitations // FULFILLED BY ABOVE CONDITIONS IF EXC ARE ORDERED
- //&& (!ScanState.Ix2.includes(ScanState.Ix2[i] - 2) || !ScanState.Ix2.includes(ScanState.Ix2[i] + 2))
- && (
- // New hole must be created on the boundary of an OriginState Ix2 domain,
- // or next to a preexisting hole in the domain.
- (!OriginState.Ix2.includes(ScanState.Ix2[i] - 2))
- // new hole is on the left boundary of an OriginState Ix2 domain.
- || !OriginState.Ix2.includes(ScanState.Ix2[i] + 2)
- // new hole is on the right boundary of an OriginState Ix2 domain.
- //|| (currentdata.nexc[0] > 0 && ScanState.Ix2[i] == currentdata.Ix2old[0][index_new - 1] + 2)
- || type_required == 2 && (currentdata.nexc[0] > 0 && nroccupiedtoleft < nroccupiedtoright
- && ScanState.Ix2[i] == currentdata.Ix2old[0][index_new - 1] + 2)
- // new hole is in a left domain and immediately to the right of first hole to its left
- //|| (currentdata.nexc[0] > 1 && ScanState.Ix2[i] == currentdata.Ix2old[0][index_new] - 2)
- || type_required == 2 && (currentdata.nexc[0] > 1 && nroccupiedtoleft >= nroccupiedtoright
- && ScanState.Ix2[i] == currentdata.Ix2old[0][index_new] - 2)
- // new hole is in a right domain and immediately to the left of first hole to its right
- )
- ) {
-
- bool acceptable_hole = true;
-
- if (currentdata.nexc[0] > 0 && currentdata.Ix2exc[0].includes(ScanState.Ix2[i])) acceptable_hole = false;
-
- // Determine the size of the block of Ix2 in which this hole sits:
- int nroccupiedtoleft = 0;
- while (OriginState.Ix2.includes (ScanState.Ix2[i] -2*(nroccupiedtoleft + 1)))
- nroccupiedtoleft++;
- int nroccupiedtoright = 0;
- while (OriginState.Ix2.includes (ScanState.Ix2[i] +2*(nroccupiedtoright + 1)))
- nroccupiedtoright++;
-
- // The hole is unacceptable if it breaks the `towards the block center' rule:
- if (nroccupiedtoleft < nroccupiedtoright // new hole would be in left part of block
- && OriginState.Ix2.includes(ScanState.Ix2[i] - 2) // and is not at the boundary
- && currentdata.nexc[0] > 0 && ScanState.Ix2[i] != currentdata.Ix2old[0][index_new - 1] + 2)
- // and it's not immediately to the left of a preexisting hole
- acceptable_hole = false;
- if (nroccupiedtoleft >= nroccupiedtoright // new hole could be in right part of block
- && OriginState.Ix2.includes(ScanState.Ix2[i] + 2) // and is not at the boundary
- && currentdata.nexc[0] > 2 && ScanState.Ix2[i] != currentdata.Ix2old[0][index_new] - 2)
- // and it's not immediately to the right of a preexisting hole
- acceptable_hole = false;
-
- if (acceptable_hole) {
- //cout << "Found a possible hole position at index " << i << " and Ix2 " << ScanState.Ix2[i] << endl;
-
- // ScanState.Ix2[i] is an allowable new hole position.
-
-
- // We now look for all possible particle positions,
- // the allowable ones being either at the edge of a block, or next to an existing particle:
-
-
- // Find the first available particle position to the left:
- newpartpos = ScanState.Ix2[i] - 2;
- // This must be lower than the Ix2exc of one index higher (if any):
- if (currentdata.nexc[0] >= 2) newpartpos = ABACUS::min(newpartpos, currentdata.Ix2exc[0][index_new] - 2);
- // The new particle position must not already be occupied in ScanState,
- // and must not be at one of the already specified holes
- while (ScanState.Ix2.includes(newpartpos)
- || (currentdata.nexc[0] > 0 && currentdata.Ix2old[0].includes(newpartpos))) newpartpos -= 2;
- // If this new particle position is to the right of the Ix2exc of one index lower (if any), we've got a descendent:
- if (currentdata.nexc[0] == 0 || newpartpos > currentdata.Ix2exc[0][index_new - 1]) {
- //cout << "\tFound a particle position (moving L) at " << newpartpos << " with index " << index_new << endl;
- //if (abs(newpartpos) <= 13) { // TEMPORARY LIMIT: INDUCE FINITE NR OF STATES
- descdatanewph.Ix2old[0][index_new] = ScanState.Ix2[i];
- descdatanewph.Ix2exc[0][index_new] = newpartpos;
- //cout << "ScanState.Ix2[i] = " << ScanState.Ix2[i] << "\tnewpartpos = " << newpartpos << endl;
- //cout << "\tIx2old: " << descdatanewph.Ix2old[0] << endl;
- //cout << "\tIx2new: " << descdatanewph.Ix2exc[0] << endl;
- desclabelfound[ndesc_found] = Return_State_Label (descdatanewph, OriginState.Ix2);
- desctypefound[ndesc_found++] = type_required;
- //cout << "\tLabel found = " << desclabelfound[ndesc_found - 1] << endl;
- //} // TEMP
- }
-
-
- // Now find the first particle position to the right:
- newpartpos = ScanState.Ix2[i] + 2;
- // This must be higher than the Ix2exc of one index lower (if any):
- if (index_new > 0) newpartpos = ABACUS::max(newpartpos, currentdata.Ix2exc[0][index_new - 1] + 2);
- // The new particle position must not already be occupied in ScanState,
- // and must not be at one of the already specified holes
- while (ScanState.Ix2.includes(newpartpos)
- || (currentdata.nexc[0] > 0 && currentdata.Ix2old[0].includes(newpartpos))) newpartpos += 2;
- // If this new particle position is to the left of the Ix2exc of one index higher (if any), we've got a descendent:
- if (currentdata.nexc[0] <= 1 || newpartpos < currentdata.Ix2exc[0][index_new]) {
- //// If this new particle position is to the left of the Ix2exc of one index higher (if any), got descendent:
- //if (currentdata.nexc[0] <= 1 || newpartpos < currentdata.Ix2exc[0][index_new]) {
- //cout << "\tFound a particle position (moving R) at " << newpartpos << " with index " << index_new << endl;
-
- //if (abs(newpartpos) <= 13) { // TEMPORARY LIMIT: INDUCE FINITE NR OF STATES
- descdatanewph.Ix2old[0][index_new] = ScanState.Ix2[i];
- descdatanewph.Ix2exc[0][index_new] = newpartpos;
- //cout << "ScanState.Ix2[i] = " << ScanState.Ix2[i] << "\tnewpartpos = " << newpartpos << endl;
- //cout << "\tIx2old: " << descdatanewph.Ix2old[0] << endl;
- //cout << "\tIx2new: " << descdatanewph.Ix2exc[0] << endl;
- desclabelfound[ndesc_found] = Return_State_Label (descdatanewph, OriginState.Ix2);
- desctypefound[ndesc_found++] = type_required;
- //cout << "\tLabel found = " << desclabelfound[ndesc_found - 1] << endl;
- //} // TEMP
- }
- } // if (acceptable_hole
- }
- } // for i
- } // if (type_required == 2 || type_required == 3)
-
-
- Vect<string> desclabelfoundresized (ndesc_found);
- //Vect_DP desctypefoundresized (ndesc_found);
- for (int i = 0; i < ndesc_found; ++i) {
- desclabelfoundresized[i] = desclabelfound[i];
- //desctypefoundresized[i] = descvalue[i];
- }
-
- //for (int i = 0; i < ndesc_found; ++i) if (desclabelfound[i] == "16_2_13@17:15@19") cout << "16_2_13@17:15@19 descended from " << ScanState.label << endl;
-
- //if (ScanState.label == "16_0_") cout << "State 16_0_: descendents " << desclabelfound << endl;
- //if (ScanState.label == "16_1_13@17") cout << "State 16_1_13@17: descendents " << desclabelfound << endl;
-
- //cout << "Found " << ndesc_found << " descendents, " << desclabelfoundresized << endl;
-
- //Descendent_Data descdata();
-
- //descdata.label = desclabelfoundresized;
- //descdata.type = desctypefoundresized;
-
- return(desclabelfoundresized);
- //return(descdata);
- }
-
-
- //Vect<string> Descendents (const Heis_Bethe_State& ScanState, const Heis_Bethe_State& OriginState)
- Vect<string> Descendents (const Heis_Bethe_State& ScanState, const Heis_Bethe_State& OriginState, int type_required)
- //Descendent_Data Descendents (const Heis_Bethe_State& ScanState, const Heis_Bethe_State& OriginState, int type_required);
- {
- // NOT IMPLEMENTED YET
- ABACUSerror("Descendents for Heis not implemented yet.");
- return(Vect<string>());
- }
-
- */
-
} // namespace ABACUS
diff --git a/src/SCAN/General_Scan.cc b/src/SCAN/General_Scan.cc
index bd9a6d1..88d878a 100644
--- a/src/SCAN/General_Scan.cc
+++ b/src/SCAN/General_Scan.cc
@@ -55,7 +55,8 @@ namespace ABACUS {
// There is then no need of scanning over types 0 - 8.
// By convention, types 9, 10 and 11 can call types 9 - 14; types 12-14 can only call types 12-14.
- bool Expect_ph_Recombination_iK_Up (string ScanIx2_label, const Vect<Vect<int> >& OriginIx2, const Vect<Vect<int> >& BaseScanIx2)
+ bool Expect_ph_Recombination_iK_Up (string ScanIx2_label, const Vect<Vect<int> >& OriginIx2,
+ const Vect<Vect<int> >& BaseScanIx2)
{
// This function returns true if descending further can lead to a particle-hole recombination.
// The criteria which are used are:
@@ -82,12 +83,16 @@ namespace ABACUS {
} while (!excfound);
// If we haven't found an excitation, then exclevel == ScanIx2.size() and excindex = 0;
- if (excfound && !BaseScanIx2[exclevel].includes(ScanIx2[exclevel][excindex])) { // there exists an already dispersing excitation which isn't in Origin
+ if (excfound && !BaseScanIx2[exclevel].includes(ScanIx2[exclevel][excindex])) {
+ // there exists an already dispersing excitation which isn't in Origin
// Is there a possible recombination?
- if (excindex < ScanIx2[exclevel].size() - 1) { // a particle to the right of excitation has already move right, so there is a hole
- // check that there exists an occupied Ix2 in Origin sitting between the excitation and the next Ix2 to its right in ScanIx2
+ if (excindex < ScanIx2[exclevel].size() - 1) {
+ // a particle to the right of excitation has already move right, so there is a hole
+ // check that there exists an occupied Ix2 in Origin sitting between the excitation
+ // and the next Ix2 to its right in ScanIx2
for (int alpha = BaseScanIx2[exclevel].size() - 1; alpha >= 0; --alpha)
- if (BaseScanIx2[exclevel][alpha] > ScanIx2[exclevel][excindex] && BaseScanIx2[exclevel][alpha] < ScanIx2[exclevel][excindex + 1]) {
+ if (BaseScanIx2[exclevel][alpha] > ScanIx2[exclevel][excindex]
+ && BaseScanIx2[exclevel][alpha] < ScanIx2[exclevel][excindex + 1]) {
return(true);
}
}
@@ -114,7 +119,8 @@ namespace ABACUS {
- bool Expect_ph_Recombination_iK_Down (string ScanIx2_label, const Vect<Vect<int> >& OriginIx2, const Vect<Vect<int> >& BaseScanIx2)
+ bool Expect_ph_Recombination_iK_Down (string ScanIx2_label, const Vect<Vect<int> >& OriginIx2,
+ const Vect<Vect<int> >& BaseScanIx2)
{
// This function returns true if descending further can lead to a particle-hole recombination.
// The criteria which are used are:
@@ -128,14 +134,12 @@ namespace ABACUS {
int excindex = 0;
bool excfound = false;
- //cout << "Looking for exclevel and excindex for " << endl << "\tBaseIx2 = " << BaseScanIx2 << endl << "\tScanIx2 = " << ScanIx2 << endl;
do {
exclevel++;
if (exclevel == ScanIx2.size()) { // there isn't a single left-moving quantum number in ScanIx2
break;
}
for (int alpha = ScanIx2[exclevel].size() - 1; alpha >= 0; --alpha) {
- //cout << exclevel << "\t" << alpha << "\t" << ScanIx2[exclevel][alpha] << "\t" << BaseScanIx2[exclevel][alpha] << "\t" << (ScanIx2[exclevel][alpha] < BaseScanIx2[exclevel][alpha]) << endl;
if (ScanIx2[exclevel][alpha] < BaseScanIx2[exclevel][alpha]) {
excindex = alpha;
excfound = true;
@@ -146,12 +150,15 @@ namespace ABACUS {
// If we haven't found an excitation, then exclevel == ScanIx2.size() and excindex = 0;
if (!excfound) excindex = ScanIx2[exclevel].size() - 1;
- if (excfound && !BaseScanIx2[exclevel].includes(ScanIx2[exclevel][excindex])) { // there exists an already dispersing excitation which isn't in Origin
+ if (excfound && !BaseScanIx2[exclevel].includes(ScanIx2[exclevel][excindex])) {
+ // there exists an already dispersing excitation which isn't in Origin
// Is there a possible recombination?
if (excindex > 0) { // a particle to the left of excitation has already moved left, so there is a hole
- // check that there exists an occupied Ix2 in Origin sitting between the excitation and the next Ix2 to its left in ScanIx2
+ // check that there exists an occupied Ix2 in Origin sitting between the excitation
+ // and the next Ix2 to its left in ScanIx2
for (int alpha = 0; alpha < BaseScanIx2[exclevel].size(); ++alpha)
- if (BaseScanIx2[exclevel][alpha] > ScanIx2[exclevel][excindex - 1] && BaseScanIx2[exclevel][alpha] < ScanIx2[exclevel][excindex]) {
+ if (BaseScanIx2[exclevel][alpha] > ScanIx2[exclevel][excindex - 1]
+ && BaseScanIx2[exclevel][alpha] < ScanIx2[exclevel][excindex]) {
return(true);
}
}
@@ -178,265 +185,12 @@ namespace ABACUS {
- /*
- template<class Tstate>
- void Descend_and_Compute_for_Fixed_Base (char whichDSF, Tstate& AveragingState, Tstate& BaseScanState, Tstate& ScanState,
- int type_required, int iKmin, int iKmax, int iKmod,
- //Scan_Thread_List& paused_thread_list,
- //Scan_Thread_Set& paused_thread_set,
- Scan_Thread_Data& paused_thread_data,
- //thresholdremoved DP& running_scan_threshold, //DP ref_abs_data_value,
- DP& ph_cost, int Max_Secs, DP sumrule_factor, DP Chem_Pot, Scan_Info& scan_info,
- fstream& RAW_outfile, fstream& INADM_outfile, int& ninadm,
- fstream& CONV0_outfile, int& nconv0, fstream& STAT_outfile)
- {
-
- //cout << "Calling descent with type_required " << type_required << " on state " << ScanState.label << "\t" << Return_Ix2_from_Label(ScanState.label, AveragingState.Ix2) << endl;
- //cout << "Calling descent with type_required " << type_required << " on state " << ScanState.label << endl;
- ScanState.Compute_Momentum();
- Vect<string> desc_label;
-
- // ++G_7 logic
- bool disperse_only_current_exc_up = false;
- if (type_required == 14 || type_required == 8 || type_required == 7 || type_required == 6) disperse_only_current_exc_up = true;
- bool preserve_nexc_up = false;
- if (type_required == 13 || type_required == 5 || type_required == 4 || type_required == 3) preserve_nexc_up = true;
- bool disperse_only_current_exc_down = false;
- if (type_required == 11 || type_required == 8 || type_required == 5 || type_required == 2) disperse_only_current_exc_down = true;
- bool preserve_nexc_down = false;
- if (type_required == 10 || type_required == 7 || type_required == 4 || type_required == 1) preserve_nexc_down = true;
-
- if (whichDSF == 'B') { // symmetric state scanning
- if (type_required >= 9 && type_required <= 11)
- desc_label = Descendent_States_with_iK_Stepped_Down_rightIx2only (ScanState.label, BaseScanState, disperse_only_current_exc_down, preserve_nexc_down);
- else if (type_required >= 12 && type_required <= 14)
- desc_label = Descendent_States_with_iK_Stepped_Up_rightIx2only (ScanState.label, BaseScanState, disperse_only_current_exc_up, preserve_nexc_up);
- }
- else {
- if (type_required >= 0 && type_required <= 8) {
- desc_label = Descendent_States_with_iK_Preserved(ScanState.label, BaseScanState, disperse_only_current_exc_up, preserve_nexc_up, disperse_only_current_exc_down, preserve_nexc_down);
- }
- else if (type_required >= 9 && type_required <= 11)
- desc_label = Descendent_States_with_iK_Stepped_Down (ScanState.label, BaseScanState, disperse_only_current_exc_down, preserve_nexc_down);
- else if (type_required >= 12 && type_required <= 14)
- desc_label = Descendent_States_with_iK_Stepped_Up (ScanState.label, BaseScanState, disperse_only_current_exc_up, preserve_nexc_up);
- }
- //cout << "Found " << desc_label.size() << " descendents." << endl;
- //for (int is = 0; is < desc_label.size(); ++is) cout << "is " << is << "\tdesc: " << desc_label[is] << "\t" << Return_Ix2_from_Label(desc_label[is], AveragingState.Ix2) << endl;
- //char a;
- //cin >> a;
-
- //cout << "OK for descend on " << ScanState.label << " with type_required = " << type_required << endl;
- //cout << desc_label << endl;
-
- //Vect<string> desc_label = desc_data.label;
- //Vect<int> desc_type = desc_data.type;
-
- //bool disp_OK = false;
-
- //if (ScanState.label == "7|2:1_0|1_|0@2") {
- //if (ScanState.label == "64_1_63@319") {
- //if (ScanState.label == "32_1_-29@-33") {
-
- if (ScanState.label == LABEL_TO_CHECK) {
- cout << "Called Descend on state " << ScanState << endl;
- cout << "For type_required == " << type_required << ", found " << desc_label.size() << " descendents, ";
- for (int i = 0; i < desc_label.size(); ++i) {
- //cout << desc_label[i] << "\t"; cout << endl;
- ScanState.Set_to_Label (desc_label[i], BaseScanState.Ix2);
- ScanState.Compute_All(true);
- cout << ScanState << endl;
- }
- cout << "Do you want to follow one of these descendents? (y/n)" << endl;
- char a; cin >> a;
- if (a == 'y') {
- cout << "Which label do you want to follow?" << endl;
- cin >> LABEL_TO_CHECK;
- }
- }
-
-
- string label_here = ScanState.label;
- //int ScanState_iK = ScanState.iK;
-
- for (int idesc = 0; idesc < desc_label.size(); ++idesc) {
-
- //cout << "\tDealing with descendent " << idesc << " out of " << desc_label.size() << " with label " << desc_label[idesc] << endl;
- //cout << "\tfrom state with label " << label_here << " and of type_required " << type_required << endl;
-
- clock_t start_time_here = clock();
-
- //if (desc_label[idesc] == "64_2_0yvv7") {
- if (false) {
- cout << "Found " << desc_label[idesc] << " as descendent of type " << type_required << " of " << label_here << endl;
- ScanState.Set_to_Label (label_here, BaseScanState.Ix2);
- cout << ScanState.Ix2 << endl;
- //cout << "Found " << desc_label.size() << " descendents, " << endl;
- //for (int i = 0; i < desc_label.size(); ++i) cout << desc_label[i] << "\t"; cout << endl;
- ScanState.Set_to_Label (desc_label[idesc], BaseScanState.Ix2);
- cout << ScanState.Ix2 << endl;
- //ScanState.Compute_All(true);
- //cout << "Resulting Ix2: " << ScanState.Ix2 << endl;
- //cout << ScanState << endl;
- //cout << "Admissible: " << ScanState.Check_Admissibility(whichDSF) << endl;
- //char a; cin >> a;
- }
-
-
- ScanState.Set_to_Label (desc_label[idesc], BaseScanState.Ix2);
-
- bool admissible = ScanState.Check_Admissibility(whichDSF);
-
- DP data_value = 0.0;
-
- scan_info.Ndata++;
-
- ScanState.conv = false;
- ScanState.Compute_Momentum(); // since momentum is used as forced descent criterion
-
-
- if (admissible) {
-
- ScanState.Compute_All (idesc == 0);
- //ScanState.Compute_All (true);
-
- //scan_info.Ndata++;
-
- if (ScanState.conv) {
- scan_info.Ndata_conv++;
-
- // Put momentum in fundamental window, if possible:
- int iKexc = ScanState.iK - AveragingState.iK;
- while (iKexc > iKmax && iKexc - iKmod >= iKmin) iKexc -= iKmod;
- while (iKexc < iKmin && iKexc + iKmod <= iKmax) iKexc += iKmod;
-
- data_value = Compute_Matrix_Element_Contrib (whichDSF, iKmin, iKmax, ScanState, AveragingState, Chem_Pot, RAW_outfile);
- if (iKexc >= iKmin && iKexc <= iKmax) scan_info.sumrule_obtained += data_value*sumrule_factor;
- //cout << "data_value found = " << data_value * sumrule_factor << endl;
-
- // Uncomment line below if .stat file is desired:
- //STAT_outfile << setw(20) << label_here << "\t" << setw(5) << type_required << "\t" << setw(16) << std::scientific << running_scan_threshold << "\t" << setw(20) << ScanState.label << "\t" << setw(16) << data_value << "\t" << setw(16) << std::fixed << setprecision(8) << data_value/running_scan_threshold << endl;
-
- } // if (ScanState.conv)
- else {
- if (nconv0++ < 1000)
- CONV0_outfile << setw(25) << ScanState.label << setw(25) << ScanState.diffsq << setw(5) << ScanState.Check_Rapidities()
- << setw(25) << ScanState.String_delta() << endl;
- scan_info.Ndata_conv0++;
- //cout << "State did not converge." << endl;
- }
- } // if (admissible)
-
- else {
- if (ninadm++ < 1000000) INADM_outfile << ScanState.label << endl;
- scan_info.Ninadm++;
- //cout << "State was inadmissible." << endl;
- // Set data_value to enable continued scanning later on:
- //thresholdremoved data_value = 0.1* running_scan_threshold;
- }
-
- clock_t stop_time_here = clock();
-
- scan_info.CPU_ticks += stop_time_here - start_time_here;
-
- Tstate state_to_descend; state_to_descend = ScanState; // for checking
-
- ScanState.Compute_Momentum();
- // Put momentum in fundamental window, if possible:
- int iKexc = ScanState.iK - AveragingState.iK;
- while (iKexc > iKmax && iKexc - iKmod >= iKmin) iKexc -= iKmod;
- while (iKexc < iKmin && iKexc + iKmod <= iKmax) iKexc += iKmod;
-
- // ++G_7 logic
- // Momentum-preserving are only descended to momentum-preserving.
- // Momentum-increasing are only descended to momentum-preserving and momentum-increasing.
- // Momentum-decreasing are only descended to momentum-preserving and momentum-decreasing.
- Vect<bool> allowed(false, 15);
- if (whichDSF == 'B') {
- // We scan over symmetric states. Only types 14 down to 9 are allowed.
- if (type_required >= 9 && type_required <= 11) { // iK stepped down on rightIx2; step further up or down
- allowed[9] = true; allowed[10] = true; allowed[11] = true;
- allowed[12] = true; allowed[13] = true; allowed[14] = true;
- }
- else if (type_required >= 12 && type_required <= 14) { // iK stepped up on rightIx2; only step further up
- allowed[12] = true; allowed[13] = true; allowed[14] = true;
- }
- }
- else {
- if (type_required >= 0 && type_required <= 8) { // momentum-preserving
- allowed[0] = (iKexc >= iKmin && iKexc <= iKmax);
- allowed[9] = false;
- allowed[12] = false;
- }
- if (type_required >= 9 && type_required <= 11) { // momentum-decreasing
- allowed[0] = (iKexc >= iKmin && iKexc <= iKmax);
- allowed[9] = (iKexc > iKmin);
- allowed[12] = false;
- }
- if (type_required >= 12 && type_required <= 14) { // momentum-increasing
- allowed[0] = (iKexc >= iKmin && iKexc <= iKmax);
- allowed[9] = false;
- allowed[12] = (iKexc < iKmax);
- }
- // The others are just copies of the ones above:
- allowed[1] = allowed[0]; allowed[2] = allowed[0]; allowed[3] = allowed[0]; allowed[4] = allowed[0]; allowed[5] = allowed[0]; allowed[6] = allowed[0]; allowed[7] = allowed[0]; allowed[8] = allowed[0];
- allowed[10] = allowed[9]; allowed[11] = allowed[9];
- allowed[13] = allowed[12]; allowed[14] = allowed[12];
- }
-
-
- for (int type_required_here = 0; type_required_here < 15; ++type_required_here) {
-
- if (!allowed[type_required_here]) continue;
-
- // Reset ScanState to what it was, if change on first pass
- if (type_required_here > 0) ScanState = state_to_descend;
-
- // We determine if we carry on scanning based on the data_value obtained, or forcing conditions:
- // Forcing conditions:
- //if (!admissible || Force_Descent(whichDSF, ScanState, AveragingState, type_required_here, iKmod, Chem_Pot))
- ////data_value = 1.01 * running_scan_threshold/ph_cost; // force for all types of desc
- //data_value = 1.01 * running_scan_threshold; // only force for no new ph pairs
- ////data_value = 1.0; // force for all types of desc
- // If we're sitting out of the iKmin & iKmax window, stop:
- //if (iKmin != iKmax && (ScanState.iK - AveragingState.iK > iKmax || ScanState.iK - AveragingState.iK < iKmin)) data_value = 0.0;
-
- //if (abs(data_value) * (type_required_here != 2 ? 1.0 : ph_cost) > running_scan_threshold
- //if ((abs(data_value) > running_scan_threshold
- //|| Nr_ph_Recombinations_Possible (ScanState.label, BaseScanState, type_required_here) > 0)
-
- //DP expected_abs_data_value = abs(data_value)/pow(ph_cost, DP(Nr_ph_Recombinations_Possible (ScanState.label, BaseScanState, type_required_here)));
- DP expected_abs_data_value = abs(data_value);
-
- //++G_7 logic
- if ((type_required_here == 14 || type_required_here == 8 || type_required_here == 7 || type_required_here == 6)
- && Expect_ph_Recombination_iK_Up (ScanState.label, BaseScanState)) expected_abs_data_value /= ph_cost;
- if (type_required_here == 12 || type_required_here == 2 || type_required_here == 1 || type_required_here == 0)
- expected_abs_data_value *= ph_cost;
- if ((type_required_here == 11 || type_required_here == 8 || type_required_here == 5 || type_required_here == 2)
- && Expect_ph_Recombination_iK_Down (ScanState.label, BaseScanState)) expected_abs_data_value /= ph_cost;
- if (type_required_here == 9 || type_required_here == 6 || type_required_here == 3 || type_required_here == 0)
- expected_abs_data_value *= ph_cost;
-
- //cout << "\tIncluding thread " << expected_abs_data_value << "\t" << ScanState.label << "\t" << type_required_here << endl;
- //paused_thread_set.Include_Thread (expected_abs_data_value, ScanState.label, type_required_here);
- paused_thread_data.Include_Thread (expected_abs_data_value, ScanState.label, type_required_here);
- //cout << "\tDone including thread." << endl;
- } // for type_required_here
-
- //cout << "\tFinished with descendent " << idesc << " out of " << desc_label.size() << " with label " << desc_label[idesc] << endl;
- //cout << "\tfrom state with label " << label_here << endl;
- } // for idesc
-
- //cout << "Finished Descend on state " << endl << ScanState.label << endl;
-
- return;
- }
- */
template<class Tstate>
- Scan_Info General_Scan (char whichDSF, int iKmin, int iKmax, int iKmod, DP kBT, Tstate& AveragingState, Tstate& SeedScanState,
- string defaultScanStatename, int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors)
+ Scan_Info General_Scan (char whichDSF, int iKmin, int iKmax, int iKmod, DP kBT,
+ Tstate& AveragingState, Tstate& SeedScanState, string defaultScanStatename,
+ int Max_Secs, DP target_sumrule, bool refine,
+ int paralevel, Vect<int> rank, Vect<int> nr_processors)
{
// Performs the scan over excited states, writing data to file.
@@ -449,16 +203,16 @@ namespace ABACUS {
// In fact, the parallelization can be done in incremental levels.
// If paralevel == 0, the run is serial.
// If paralevel == n, the run is parallelized in a tree with n levels of branching.
- // A paralevel == 1 branching's files have a suffix of the form "_3_8", meaning that this is the rank 3 out of 8 processors.
- // A paralevel == 2 branching's files have a suffix of the form "_3_8_2_8", meaning that this is the rank 2 out of 8 subscan of the _3_8 scan.
+ // A paralevel == 1 branching's files have a suffix of the form "_3_8", meaning that this
+ // is the rank 3 out of 8 processors.
+ // A paralevel == 2 branching's files have a suffix of the form "_3_8_2_8", meaning that this
+ // is the rank 2 out of 8 subscan of the _3_8 scan.
- //clock_t start_time = clock();
- //clock_t current_time = clock();
- //bool in_parallel = (nr_processors > 1);
bool in_parallel = (paralevel > 0);
if (in_parallel && (rank.size() != paralevel || nr_processors.size() != paralevel)) {
- cout << "paralevel = " << paralevel << "\trank.size() = " << rank.size() << "\tnr_processors.size() = " << nr_processors.size() << endl;
+ cout << "paralevel = " << paralevel << "\trank.size() = " << rank.size()
+ << "\tnr_processors.size() = " << nr_processors.size() << endl;
cout << "rank = " << rank << endl;
cout << "nr_processors = " << nr_processors << endl;
ABACUSerror("Inconsistent paralevel, rank or nr_processors in General_Scan.");
@@ -466,13 +220,12 @@ namespace ABACUS {
if (in_parallel && !refine) ABACUSerror("Must refine when using parallel ABACUS");
- DP ph_cost = Particle_Hole_Excitation_Cost (whichDSF, AveragingState); // expected cost on data_value of adding a particle-hole excitation.
+ // expected cost on data_value of adding a particle-hole excitation.
+ DP ph_cost = Particle_Hole_Excitation_Cost (whichDSF, AveragingState);
int Max_Secs_used = int(0.9 * Max_Secs); // we don't start any new ithread loop beyond this point
int Max_Secs_alert = int(0.95 * Max_Secs); // we break any ongoing ithread loop beyond this point
- //clock_t start_time_local = clock();
-
stringstream filenameprefix;
Data_File_Name (filenameprefix, whichDSF, iKmin, iKmax, kBT, AveragingState, SeedScanState, defaultScanStatename);
@@ -481,8 +234,10 @@ namespace ABACUS {
string prefix = filenameprefix.str();
stringstream filenameprefix_prevparalevel; // without the rank and nr_processors of the highest paralevel
- Data_File_Name (filenameprefix_prevparalevel, whichDSF, iKmin, iKmax, kBT, AveragingState, SeedScanState, defaultScanStatename);
- if (in_parallel) for (int r = 0; r < paralevel - 1; ++r) filenameprefix << "_" << rank[r] << "_" << nr_processors[r];
+ Data_File_Name (filenameprefix_prevparalevel, whichDSF, iKmin, iKmax, kBT,
+ AveragingState, SeedScanState, defaultScanStatename);
+ if (in_parallel) for (int r = 0; r < paralevel - 1; ++r)
+ filenameprefix << "_" << rank[r] << "_" << nr_processors[r];
string prefix_prevparalevel = filenameprefix_prevparalevel.str();
@@ -494,9 +249,7 @@ namespace ABACUS {
stringstream THR_stringstream; string THR_string;
stringstream THRDIR_stringstream; string THRDIR_string;
stringstream SRC_stringstream; string SRC_string;
- //stringstream FSR_stringstream; string FSR_string;
stringstream SUM_stringstream; string SUM_string;
- //stringstream SUM_prevparalevel_stringstream; string SUM_prevparalevel_string;
RAW_stringstream << prefix << ".raw";
INADM_stringstream << prefix << ".inadm";
@@ -506,9 +259,7 @@ namespace ABACUS {
THR_stringstream << prefix << ".thr";
THRDIR_stringstream << prefix << "_thrdir";
SRC_stringstream << prefix << ".src";
- //FSR_stringstream << prefix << ".fsr";
SUM_stringstream << prefix << ".sum";
- //SUM_prevparalevel_stringstream << prefix_prevparalevel << ".sum";
RAW_string = RAW_stringstream.str(); const char* RAW_Cstr = RAW_string.c_str();
INADM_string = INADM_stringstream.str(); const char* INADM_Cstr = INADM_string.c_str();
@@ -517,9 +268,7 @@ namespace ABACUS {
LOG_string = LOG_stringstream.str(); const char* LOG_Cstr = LOG_string.c_str();
THR_string = THR_stringstream.str(); const char* THR_Cstr = THR_string.c_str();
SRC_string = SRC_stringstream.str(); const char* SRC_Cstr = SRC_string.c_str();
- //FSR_string = FSR_stringstream.str(); const char* FSR_Cstr = FSR_string.c_str();
SUM_string = SUM_stringstream.str(); const char* SUM_Cstr = SUM_string.c_str();
- //SUM_prevparalevel_string = SUM_prevparalevel_stringstream.str(); const char* SUM_prevparalevel_Cstr = SUM_prevparalevel_string.c_str();
THRDIR_string = THRDIR_stringstream.str();
@@ -561,18 +310,14 @@ namespace ABACUS {
LOG_outfile.open(LOG_Cstr, fstream::out | fstream::trunc);
if (LOG_outfile.fail()) ABACUSerror("Could not open LOG_outfile... ");
LOG_outfile.precision(16);
- //LOG_outfile << endl;
}
Scan_Info scan_info;
- //Scan_Thread_Set paused_thread_set;
- //Scan_Thread_Set paused_thread_set_this_run;
if (!refine) mkdir(THRDIR_string.c_str(), S_IRWXU | S_IRWXG | S_IRWXO);
Scan_Thread_Data paused_thread_data (THRDIR_string, refine);
if (refine) {
- //paused_thread_set.Load(THR_Cstr);
paused_thread_data.Load();
if (!in_parallel) scan_info.Load(SRC_Cstr);
}
@@ -590,8 +335,6 @@ namespace ABACUS {
DP Chem_Pot = Chemical_Potential (AveragingState);
DP sumrule_factor = Sumrule_Factor (whichDSF, AveragingState, Chem_Pot, iKmin, iKmax);
- //clock_t stop_time_local = clock();
-
// Now go for it !
@@ -613,36 +356,25 @@ namespace ABACUS {
if ((paused_thread_data.lowest_il_with_nthreads_neq_0 == paused_thread_data.nlists - 1)
&& omp_thread_nr > 0) {
double start_time_wait = omp_get_wtime();
- //cout << "omp_thread " << omp_thread_nr << " sleeping for 5 seconds... " << endl;
- //sleep(5); // give time to master omp_thread to populate threads
double stop_time_wait;
do {
for (int i = 0; i < 100000; ++i) { }
stop_time_wait = omp_get_wtime();
} while (stop_time_wait - start_time_wait < 5.0);
- //cout << "omp_thread " << omp_thread_nr << " restarting" << endl;
}
double start_time_cycle_omp = omp_get_wtime();
at_least_one_new_flag_raised = false;
- //if (!in_parallel) { // flag raising not allowed in parallel mode
- //if (!in_parallel || rank == 0) { // flag raising only allowed if not in parallel mode, or if rank == 0
- //if (!in_parallel || rank.sum() == 0) { // flag raising only allowed if not in parallel mode, or if rank == 0 at all paralevels
- //if (!in_parallel) { // flag raising not allowed in parallel mode
#pragma omp master
{
- //clock_t start_time_flags = clock();
double start_time_flags = omp_get_wtime();
// First flag the new base/type 's that we need to include:
- //thresholdremoved ScanStateList.Raise_Scanning_Flags (running_scan_threshold);
ScanStateList.Raise_Scanning_Flags (exp(-paused_thread_data.logscale * paused_thread_data.lowest_il_with_nthreads_neq_0));
- //cout << "flags: " << endl << ScanStateList.flag_for_scan << endl;
-
// Get these base/type started:
for (int i = 0; i < ScanStateList.ndef; ++i) {
@@ -656,12 +388,8 @@ namespace ABACUS {
Tstate ScanState;
- //scan_info_before_descent = scan_info;
-
ScanState = ScanStateList.State[i];
- //cout << "ScanStateList.State[i] = " << ScanState << endl;
-
DP data_value = -1.0;
bool admissible = ScanState.Check_Admissibility(whichDSF);
@@ -677,16 +405,13 @@ namespace ABACUS {
while (iKexc > iKmax && iKexc - iKmod >= iKmin) iKexc -= iKmod;
while (iKexc < iKmin && iKexc + iKmod <= iKmax) iKexc += iKmod;
- //if (iKexc >= iKmin && iKexc <= iKmax) RAW_outfile << endl;
-
- //data_value = Compute_Matrix_Element_Contrib (whichDSF, iKmin, iKmax, ScanState, AveragingState, Chem_Pot, RAW_outfile);
stringstream rawfile_entry;
data_value = Compute_Matrix_Element_Contrib (whichDSF, iKmin, iKmax, ScanState, AveragingState, Chem_Pot, rawfile_entry);
{
#pragma omp critical
RAW_outfile << rawfile_entry.str();
}
- //cout << "data_value for ScanState.label " << ScanState.label << " = " << data_value << endl;
+
{
#pragma omp critical
if (iKexc >= iKmin && iKexc <= iKmax) {
@@ -695,18 +420,14 @@ namespace ABACUS {
scan_info_flags.sumrule_obtained += data_value*sumrule_factor;
}
}
- //cout << data_value * sumrule_factor << endl;
// If we force descent: modify data_value by hand so that descent is forced on next scanning pass
- //if (Force_Descent(whichDSF, ScanState, AveragingState, iKmod, Chem_Pot) && ScanState.iK - AveragingState.iK < iKmax && Sca nState.iK - AveragingState.iK > iKmin)
- //if (Force_Descent(whichDSF, ScanState, AveragingState, iKmod, Chem_Pot))
for (int itype = 0; itype < 15; ++itype) {
DP data_value_used = 0.1* exp(-paused_thread_data.logscale * ABACUS::min(0, paused_thread_data.lowest_il_with_nthreads_neq_0));
if (Force_Descent(whichDSF, ScanState, AveragingState, itype, iKmod, Chem_Pot))
- //data_value = 0.1* exp(-paused_thread_data.logscale * paused_thread_data.lowest_il_with_nthreads_neq_0);
data_value = data_value_used;
}
- // ++G_7 logic
+
Vect<bool> allowed(false, 15);
if (whichDSF == 'B') { // symmetric state scanning
allowed[9] = true; allowed[10] = true; allowed[11] = true;
@@ -714,18 +435,19 @@ namespace ABACUS {
}
else {
allowed[0] = (iKexc >= iKmin && iKexc <= iKmax);
- allowed[1] = allowed[0]; allowed[2] = allowed[0]; allowed[3] = allowed[0]; allowed[4] = allowed[0]; allowed[5] = allowed[0]; allowed[6] = allowed[0]; allowed[7] = allowed[0]; allowed[8] = allowed[0];
- //allowed[9] = (iKexc <= 0 && iKexc > iKmin);
+ allowed[1] = allowed[0]; allowed[2] = allowed[0];
+ allowed[3] = allowed[0]; allowed[4] = allowed[0];
+ allowed[5] = allowed[0]; allowed[6] = allowed[0];
+ allowed[7] = allowed[0]; allowed[8] = allowed[0];
allowed[9] = (iKexc > iKmin);
allowed[10] = allowed[9]; allowed[11] = allowed[9];
- //allowed[12] = (iKexc >= 0 && iKexc < iKmax);
allowed[12] = (iKexc < iKmax);
allowed[13] = allowed[12]; allowed[14] = allowed[12];
}
for (int type_required_here = 0; type_required_here < 15; ++type_required_here) {
if (!allowed[type_required_here]) continue;
- // All cases here are such that the ScanState hasn't been descended yet, so we simply use data_value as expected data value:
- //paused_thread_set_this_run.Include_Thread (abs(data_value), ScanState.label, type_required_here);
+ // All cases here are such that the ScanState hasn't been descended yet,
+ // so we simply use data_value as expected data value:
{
#pragma omp critical
paused_thread_data.Include_Thread (abs(data_value), ScanState.label, type_required_here);
@@ -735,7 +457,8 @@ namespace ABACUS {
else {
if (nconv0++ < 1000)
- CONV0_outfile << setw(25) << ScanState.label << setw(25) << ScanState.diffsq << setw(5) << ScanState.Check_Rapidities()
+ CONV0_outfile << setw(25) << ScanState.label << setw(25) << ScanState.diffsq
+ << setw(5) << ScanState.Check_Rapidities()
<< setw(25) << ScanState.String_delta() << endl;
scan_info_flags.Ndata++;
scan_info_flags.Ndata_conv0++;
@@ -753,15 +476,11 @@ namespace ABACUS {
while (iKexc > iKmax && iKexc - iKmod >= iKmin) iKexc -= iKmod;
while (iKexc < iKmin && iKexc + iKmod <= iKmax) iKexc += iKmod;
- //thresholdremoved DP data_value = 2.0* running_scan_threshold;
- //DP data_value = 2.0 * exp(-paused_thread_data.logscale * paused_thread_data.lowest_il_with_nthreads_neq_0);
- //DP data_value = 0.1* running_scan_threshold;
DP data_value = 1.0e-32;
for (int itype = 0; itype < 15; ++itype)
if (Force_Descent(whichDSF, ScanState, AveragingState, itype, iKmod, Chem_Pot))
data_value = 0.1* exp(-paused_thread_data.logscale * paused_thread_data.lowest_il_with_nthreads_neq_0);
- // ++G_7 logic
Vect<bool> allowed(false, 15);
if (whichDSF == 'B') {
// We scan over symmetric states. Only types 14 down to 9 are allowed.
@@ -770,17 +489,17 @@ namespace ABACUS {
}
else {
allowed[0] = (iKexc >= iKmin && iKexc <= iKmax);
- allowed[1] = allowed[0]; allowed[2] = allowed[0]; allowed[3] = allowed[0]; allowed[4] = allowed[0]; allowed[5] = allowed[0]; allowed[6] = allowed[0]; allowed[7] = allowed[0]; allowed[8] = allowed[0];
- //allowed[9] = (iKexc <= 0 && iKexc > iKmin);
+ allowed[1] = allowed[0]; allowed[2] = allowed[0];
+ allowed[3] = allowed[0]; allowed[4] = allowed[0];
+ allowed[5] = allowed[0]; allowed[6] = allowed[0];
+ allowed[7] = allowed[0]; allowed[8] = allowed[0];
allowed[9] = (iKexc > iKmin);
allowed[10] = allowed[9]; allowed[11] = allowed[9];
- //allowed[12] = (iKexc >= 0 && iKexc < iKmax);
allowed[12] = (iKexc < iKmax);
allowed[13] = allowed[12]; allowed[14] = allowed[12];
}
for (int type_required_here = 0; type_required_here < 15; ++type_required_here) {
if (!allowed[type_required_here]) continue;
- //paused_thread_set_this_run.Include_Thread (abs(data_value), ScanState.label, type_required_here);
{
#pragma omp critical
paused_thread_data.Include_Thread (abs(data_value), ScanState.label, type_required_here);
@@ -788,364 +507,258 @@ namespace ABACUS {
}
} // inadmissible
- //scan_info_obtained_in_descent = scan_info;
- //scan_info_obtained_in_descent -= scan_info_before_descent;
-
scan_info_flags.TT += omp_get_wtime() - start_time_flags;
// Put this info into the appropriate ScanStateList.info
{
#pragma omp critical
- //ScanStateList.Include_Info(scan_info_obtained_in_descent, ScanStateList.base_label[i]);
- //cout << "Including info_flags: " << scan_info_flags << endl;
ScanStateList.Include_Info(scan_info_flags, ScanStateList.base_label[i]);
scan_info += scan_info_flags;
}
- //cout << "Done with state " << ScanState.label << endl;
-
} // if flag_for_scan
} // for i
- //clock_t stop_time_flags = clock();
-
- //scan_info.CPU_ticks += stop_time_flags - start_time_flags;
- //scan_info.TT += (stop_time_flags - start_time_flags)/CLOCKS_PER_SEC;
- //scan_info.TT += omp_get_wtime() - start_time_flags;
-
- //} // if (!in_parallel || rank == 0)
-
} // #pragma omp master
- //cout << "Done raising flags." << endl;
// Now we deal with the previously existing paused threads:
- //if (scan_info.CPU_ticks < ((long long int) Max_Secs) * ((long long int) CLOCKS_PER_SEC)) {
-
- //Vect<Scan_Thread> threads_to_do = paused_thread_data.Extract_Next_Scan_Threads();
Vect<Scan_Thread> threads_to_do;
int il_to_do = paused_thread_data.lowest_il_with_nthreads_neq_0; // for resaving threads in case we're out of time
{
#pragma omp critical
threads_to_do = paused_thread_data.Extract_Next_Scan_Threads();
- //threads_to_do = paused_thread_data.Extract_Next_Scan_Threads(100);
}
- //cout << "Size of threads_to_do: " << threads_to_do.size() << endl;
- //for (int i = 0; i < threads_to_do.size(); ++i) cout << threads_to_do[i].label << "\t" << threads_to_do[i].type << "\t";
- //cout << endl;
- int ithread;
+ int ithread;
- //omp1#pragma omp parallel
- {
- //omp1#pragma omp for
- for (ithread = 0; ithread < threads_to_do.size(); ++ithread) {
+ {
+ for (ithread = 0; ithread < threads_to_do.size(); ++ithread) {
- //cout << "\tithread = " << ithread << endl;
- //scan_info_before_descent = scan_info;
+ Scan_Info scan_info_this_ithread;
+ double start_time_this_ithread = omp_get_wtime();
- //int tid = omp_get_thread_num();
- //{
- //#pragma omp critical
- //cout << "Thread " << tid << " handling ithread " << ithread << " out of " << threads_to_do.size() << "\t" << threads_to_do[ithread].label << "\t" << threads_to_do[ithread].type << endl;
- //}
-
- Scan_Info scan_info_this_ithread;
- double start_time_this_ithread = omp_get_wtime();
-
- // If we don't have time anymore, resave the threads instead of computing them:
- if (start_time_this_ithread - start_time_omp > Max_Secs_alert) {
- for (int ith = ithread; ith < threads_to_do.size(); ++ith) {
+ // If we don't have time anymore, resave the threads instead of computing them:
+ if (start_time_this_ithread - start_time_omp > Max_Secs_alert) {
+ for (int ith = ithread; ith < threads_to_do.size(); ++ith) {
#pragma omp critical
- paused_thread_data.Include_Thread (il_to_do, threads_to_do[ith].label, threads_to_do[ith].type);
- }
- break; // jump out of ithread loop
+ paused_thread_data.Include_Thread (il_to_do, threads_to_do[ith].label, threads_to_do[ith].type);
}
+ break; // jump out of ithread loop
+ }
- Tstate ScanState;
- {
+ Tstate ScanState;
+ {
#pragma omp critical
- ScanState = ScanStateList.Return_State(Extract_Base_Label(threads_to_do[ithread].label));
+ ScanState = ScanStateList.Return_State(Extract_Base_Label(threads_to_do[ithread].label));
+ }
+ Tstate BaseScanState; BaseScanState = ScanState;
+
+ ScanState.Set_to_Label(threads_to_do[ithread].label, BaseScanState.Ix2);
+
+
+ // STARTING Descend_and_Compute block:
+ int type_required = threads_to_do[ithread].type;
+
+ ScanState.Compute_Momentum();
+ Vect<string> desc_label;
+
+ bool disperse_only_current_exc_up = false;
+ if (type_required == 14 || type_required == 8 || type_required == 7 || type_required == 6)
+ disperse_only_current_exc_up = true;
+ bool preserve_nexc_up = false;
+ if (type_required == 13 || type_required == 5 || type_required == 4 || type_required == 3)
+ preserve_nexc_up = true;
+ bool disperse_only_current_exc_down = false;
+ if (type_required == 11 || type_required == 8 || type_required == 5 || type_required == 2)
+ disperse_only_current_exc_down = true;
+ bool preserve_nexc_down = false;
+ if (type_required == 10 || type_required == 7 || type_required == 4 || type_required == 1)
+ preserve_nexc_down = true;
+
+ if (whichDSF == 'B') { // symmetric state scanning
+ if (type_required >= 9 && type_required <= 11)
+ desc_label = Descendent_States_with_iK_Stepped_Down_rightIx2only
+ (ScanState.label, BaseScanState, disperse_only_current_exc_down, preserve_nexc_down);
+ else if (type_required >= 12 && type_required <= 14)
+ desc_label = Descendent_States_with_iK_Stepped_Up_rightIx2only
+ (ScanState.label, BaseScanState, disperse_only_current_exc_up, preserve_nexc_up);
+ }
+ else {
+ if (type_required >= 0 && type_required <= 8) {
+ desc_label = Descendent_States_with_iK_Preserved
+ (ScanState.label, BaseScanState, disperse_only_current_exc_up, preserve_nexc_up,
+ disperse_only_current_exc_down, preserve_nexc_down);
}
- Tstate BaseScanState; BaseScanState = ScanState;
+ else if (type_required >= 9 && type_required <= 11)
+ desc_label = Descendent_States_with_iK_Stepped_Down
+ (ScanState.label, BaseScanState, disperse_only_current_exc_down, preserve_nexc_down);
+ else if (type_required >= 12 && type_required <= 14)
+ desc_label = Descendent_States_with_iK_Stepped_Up
+ (ScanState.label, BaseScanState, disperse_only_current_exc_up, preserve_nexc_up);
+ }
- //cout << "Setting to label = " << threads_to_do[ithread].label << ", descending type " << threads_to_do[ithread].type << endl;
- ScanState.Set_to_Label(threads_to_do[ithread].label, BaseScanState.Ix2);
- //cout << "ScanState after setting label: " << threads_to_do[ithread].label << endl << ScanState << endl;
+ string label_here = ScanState.label;
+
+ for (int idesc = 0; idesc < desc_label.size(); ++idesc) {
+
+ ScanState.Set_to_Label (desc_label[idesc], BaseScanState.Ix2);
+
+ bool admissible = ScanState.Check_Admissibility(whichDSF);
+
+ DP data_value = 0.0;
+
+ ScanState.conv = false;
+ ScanState.Compute_Momentum(); // since momentum is used as forced descent criterion
- //cout << "Calling Descend_and_Compute with type " << paused_thread_list.type[ithread] << " on state" << endl << ScanState << endl;
- /*
- Descend_and_Compute_for_Fixed_Base (whichDSF, AveragingState, BaseScanState, ScanState,
- //paused_thread_set.type[ilist][ithread], iKmin, iKmax, iKmod,
- threads_to_do[ithread].type, iKmin, iKmax, iKmod,
- //paused_thread_set_this_run, running_scan_threshold,
- paused_thread_data, //thresholdremoved running_scan_threshold,
- //paused_thread_set[ilist].abs_data_value[ithread],
- ph_cost,
- Max_Secs_used, sumrule_factor, Chem_Pot, scan_info, RAW_outfile,
- INADM_outfile, ninadm, CONV0_outfile, nconv0, STAT_outfile);
- */
+ if (admissible) {
- // STARTING Descend_and_Compute block:
- int type_required = threads_to_do[ithread].type;
+ ScanState.Compute_All (idesc == 0);
- ScanState.Compute_Momentum();
- Vect<string> desc_label;
+ if (ScanState.conv) {
- // ++G_7 logic
- bool disperse_only_current_exc_up = false;
- if (type_required == 14 || type_required == 8 || type_required == 7 || type_required == 6) disperse_only_current_exc_up = true;
- bool preserve_nexc_up = false;
- if (type_required == 13 || type_required == 5 || type_required == 4 || type_required == 3) preserve_nexc_up = true;
- bool disperse_only_current_exc_down = false;
- if (type_required == 11 || type_required == 8 || type_required == 5 || type_required == 2) disperse_only_current_exc_down = true;
- bool preserve_nexc_down = false;
- if (type_required == 10 || type_required == 7 || type_required == 4 || type_required == 1) preserve_nexc_down = true;
+ // Put momentum in fundamental window, if possible:
+ int iKexc = ScanState.iK - AveragingState.iK;
+ while (iKexc > iKmax && iKexc - iKmod >= iKmin) iKexc -= iKmod;
+ while (iKexc < iKmin && iKexc + iKmod <= iKmax) iKexc += iKmod;
- if (whichDSF == 'B') { // symmetric state scanning
- if (type_required >= 9 && type_required <= 11)
- desc_label = Descendent_States_with_iK_Stepped_Down_rightIx2only (ScanState.label, BaseScanState, disperse_only_current_exc_down, preserve_nexc_down);
- else if (type_required >= 12 && type_required <= 14)
- desc_label = Descendent_States_with_iK_Stepped_Up_rightIx2only (ScanState.label, BaseScanState, disperse_only_current_exc_up, preserve_nexc_up);
- }
- else {
- if (type_required >= 0 && type_required <= 8) {
- desc_label = Descendent_States_with_iK_Preserved(ScanState.label, BaseScanState, disperse_only_current_exc_up, preserve_nexc_up, disperse_only_current_exc_down, preserve_nexc_down);
- }
- else if (type_required >= 9 && type_required <= 11)
- desc_label = Descendent_States_with_iK_Stepped_Down (ScanState.label, BaseScanState, disperse_only_current_exc_down, preserve_nexc_down);
- else if (type_required >= 12 && type_required <= 14)
- desc_label = Descendent_States_with_iK_Stepped_Up (ScanState.label, BaseScanState, disperse_only_current_exc_up, preserve_nexc_up);
- }
+ stringstream rawfile_entry;
+ data_value = Compute_Matrix_Element_Contrib (whichDSF, iKmin, iKmax, ScanState, AveragingState,
+ Chem_Pot, rawfile_entry);
- string label_here = ScanState.label;
- //int ScanState_iK = ScanState.iK;
-
- for (int idesc = 0; idesc < desc_label.size(); ++idesc) {
-
- //clock_t start_time_here = clock();
-
- ScanState.Set_to_Label (desc_label[idesc], BaseScanState.Ix2);
-
- bool admissible = ScanState.Check_Admissibility(whichDSF);
-
- DP data_value = 0.0;
-
- //scan_info.Ndata++;
- //scan_info_this_ithread.Ndata++;
-
- ScanState.conv = false;
- ScanState.Compute_Momentum(); // since momentum is used as forced descent criterion
-
-
- if (admissible) {
-
- ScanState.Compute_All (idesc == 0);
- //ScanState.Compute_All (true);
-
- //scan_info.Ndata++;
-
- if (ScanState.conv) {
- //scan_info_this_ithread.Ndata_conv++;
-
- // Put momentum in fundamental window, if possible:
- int iKexc = ScanState.iK - AveragingState.iK;
- while (iKexc > iKmax && iKexc - iKmod >= iKmin) iKexc -= iKmod;
- while (iKexc < iKmin && iKexc + iKmod <= iKmax) iKexc += iKmod;
-
- //data_value = Compute_Matrix_Element_Contrib (whichDSF, iKmin, iKmax, ScanState, AveragingState, Chem_Pot, RAW_outfile);
- stringstream rawfile_entry;
- data_value = Compute_Matrix_Element_Contrib (whichDSF, iKmin, iKmax, ScanState, AveragingState, Chem_Pot, rawfile_entry);
-
- {
-#pragma omp critical
- RAW_outfile << rawfile_entry.str();
- if (iKexc >= iKmin && iKexc <= iKmax) {
- scan_info_this_ithread.Ndata++;
- scan_info_this_ithread.Ndata_conv++;
- scan_info_this_ithread.sumrule_obtained += data_value*sumrule_factor;
- }
- }
-
- //if (iKexc >= iKmin && iKexc <= iKmax) scan_info_this_ithread.sumrule_obtained += data_value*sumrule_factor;
- //cout << "data_value found = " << data_value * sumrule_factor << endl;
-
- // Uncomment line below if .stat file is desired:
- //STAT_outfile << setw(20) << label_here << "\t" << setw(5) << type_required << "\t" << setw(16) << std::scientific << running_scan_threshold << "\t" << setw(20) << ScanState.label << "\t" << setw(16) << data_value << "\t" << setw(16) << std::fixed << setprecision(8) << data_value/running_scan_threshold << endl;
-
- } // if (ScanState.conv)
- else {
- if (nconv0++ < 1000)
- CONV0_outfile << setw(25) << ScanState.label << setw(25) << ScanState.diffsq << setw(5) << ScanState.Check_Rapidities()
- << setw(25) << ScanState.String_delta() << endl;
- //scan_info.Ndata_conv0++;
- scan_info_this_ithread.Ndata++;
- scan_info_this_ithread.Ndata_conv0++;
- //cout << "State did not converge." << endl;
- }
- } // if (admissible)
-
- else {
- if (ninadm++ < 1000000) INADM_outfile << ScanState.label << endl;
- //scan_info.Ninadm++;
- scan_info_this_ithread.Ndata++;
- scan_info_this_ithread.Ninadm++;
- //cout << "State was inadmissible." << endl;
- // Set data_value to enable continued scanning later on:
- //thresholdremoved data_value = 0.1* running_scan_threshold;
- }
-
-
- //clock_t stop_time_here = clock();
-
- //scan_info.CPU_ticks += stop_time_here - start_time_here;
- //scan_info_this_ithread.CPU_ticks += stop_time_here - start_time_here;
- //scan_info_this_ithread.TT += (stop_time_here - start_time_here)/CLOCKS_PER_SEC;
-
- Tstate state_to_descend; state_to_descend = ScanState; // for checking
-
- ScanState.Compute_Momentum();
- // Put momentum in fundamental window, if possible:
- int iKexc = ScanState.iK - AveragingState.iK;
- while (iKexc > iKmax && iKexc - iKmod >= iKmin) iKexc -= iKmod;
- while (iKexc < iKmin && iKexc + iKmod <= iKmax) iKexc += iKmod;
-
- // ++G_7 logic
- // Momentum-preserving are only descended to momentum-preserving.
- // Momentum-increasing are only descended to momentum-preserving and momentum-increasing.
- // Momentum-decreasing are only descended to momentum-preserving and momentum-decreasing.
- Vect<bool> allowed(false, 15);
- if (whichDSF == 'B') {
- // We scan over symmetric states. Only types 14 down to 9 are allowed.
- if (type_required >= 9 && type_required <= 11) { // iK stepped down on rightIx2; step further up or down
- allowed[9] = true; allowed[10] = true; allowed[11] = true;
- allowed[12] = true; allowed[13] = true; allowed[14] = true;
- }
- else if (type_required >= 12 && type_required <= 14) { // iK stepped up on rightIx2; only step further up
- allowed[12] = true; allowed[13] = true; allowed[14] = true;
- }
- }
- else {
- if (type_required >= 0 && type_required <= 8) { // momentum-preserving
- allowed[0] = (iKexc >= iKmin && iKexc <= iKmax);
- allowed[9] = false;
- allowed[12] = false;
- }
- if (type_required >= 9 && type_required <= 11) { // momentum-decreasing
- allowed[0] = (iKexc >= iKmin && iKexc <= iKmax);
- allowed[9] = (iKexc > iKmin);
- allowed[12] = false;
- }
- if (type_required >= 12 && type_required <= 14) { // momentum-increasing
- allowed[0] = (iKexc >= iKmin && iKexc <= iKmax);
- allowed[9] = false;
- allowed[12] = (iKexc < iKmax);
- }
- // The others are just copies of the ones above:
- allowed[1] = allowed[0]; allowed[2] = allowed[0]; allowed[3] = allowed[0]; allowed[4] = allowed[0]; allowed[5] = allowed[0]; allowed[6] = allowed[0]; allowed[7] = allowed[0]; allowed[8] = allowed[0];
- allowed[10] = allowed[9]; allowed[11] = allowed[9];
- allowed[13] = allowed[12]; allowed[14] = allowed[12];
- }
-
-
- for (int type_required_here = 0; type_required_here < 15; ++type_required_here) {
-
- if (!allowed[type_required_here]) continue;
-
- // Reset ScanState to what it was, if change on first pass
- if (type_required_here > 0) ScanState = state_to_descend;
-
- // We determine if we carry on scanning based on the data_value obtained, or forcing conditions:
- // Forcing conditions:
- //if (!admissible || Force_Descent(whichDSF, ScanState, AveragingState, type_required_here, iKmod, Chem_Pot))
- ////data_value = 1.01 * running_scan_threshold/ph_cost; // force for all types of desc
- //data_value = 1.01 * running_scan_threshold; // only force for no new ph pairs
- ////data_value = 1.0; // force for all types of desc
- // If we're sitting out of the iKmin & iKmax window, stop:
- //if (iKmin != iKmax && (ScanState.iK - AveragingState.iK > iKmax || ScanState.iK - AveragingState.iK < iKmin)) data_value = 0.0;
-
- //if (abs(data_value) * (type_required_here != 2 ? 1.0 : ph_cost) > running_scan_threshold
- //if ((abs(data_value) > running_scan_threshold
- //|| Nr_ph_Recombinations_Possible (ScanState.label, BaseScanState, type_required_here) > 0)
-
- //DP expected_abs_data_value = abs(data_value)/pow(ph_cost, DP(Nr_ph_Recombinations_Possible (ScanState.label, BaseScanState, type_required_here)));
- DP expected_abs_data_value = abs(data_value);
-
- //++G_7 logic
- if ((type_required_here == 14 || type_required_here == 8 || type_required_here == 7 || type_required_here == 6)
- && Expect_ph_Recombination_iK_Up (ScanState.label, BaseScanState)) expected_abs_data_value /= ph_cost;
- if (type_required_here == 12 || type_required_here == 2 || type_required_here == 1 || type_required_here == 0)
- expected_abs_data_value *= ph_cost;
- if ((type_required_here == 11 || type_required_here == 8 || type_required_here == 5 || type_required_here == 2)
- && Expect_ph_Recombination_iK_Down (ScanState.label, BaseScanState)) expected_abs_data_value /= ph_cost;
- if (type_required_here == 9 || type_required_here == 6 || type_required_here == 3 || type_required_here == 0)
- expected_abs_data_value *= ph_cost;
-
- //paused_thread_set.Include_Thread (expected_abs_data_value, ScanState.label, type_required_here);
{
#pragma omp critical
- //cout << "\tIncluding thread " << ScanState.label << "\t" << type_required_here << "\tdata_value " << data_value << "\texpected abs data value " << expected_abs_data_value << endl;
- paused_thread_data.Include_Thread (expected_abs_data_value, ScanState.label, type_required_here);
+ RAW_outfile << rawfile_entry.str();
+ if (iKexc >= iKmin && iKexc <= iKmax) {
+ scan_info_this_ithread.Ndata++;
+ scan_info_this_ithread.Ndata_conv++;
+ scan_info_this_ithread.sumrule_obtained += data_value*sumrule_factor;
+ }
}
- //cout << "\tDone including thread." << endl;
- } // for type_required_here
- //cout << "\tFinished with descendent " << idesc << " out of " << desc_label.size() << " with label " << desc_label[idesc] << endl;
- //cout << "\tfrom state with label " << label_here << endl;
- } // for idesc
+ // Uncomment line below if .stat file is desired:
+ //STAT_outfile << setw(20) << label_here << "\t" << setw(5) << type_required << "\t" << setw(16) << std::scientific << running_scan_threshold << "\t" << setw(20) << ScanState.label << "\t" << setw(16) << data_value << "\t" << setw(16) << std::fixed << setprecision(8) << data_value/running_scan_threshold << endl;
- //cout << "Finished Descend on state " << endl << ScanState.label << endl;
+ } // if (ScanState.conv)
+ else {
+ if (nconv0++ < 1000)
+ CONV0_outfile << setw(25) << ScanState.label << setw(25)
+ << ScanState.diffsq << setw(5) << ScanState.Check_Rapidities()
+ << setw(25) << ScanState.String_delta() << endl;
+ scan_info_this_ithread.Ndata++;
+ scan_info_this_ithread.Ndata_conv0++;
+ }
+ } // if (admissible)
+
+ else {
+ if (ninadm++ < 1000000) INADM_outfile << ScanState.label << endl;
+ scan_info_this_ithread.Ndata++;
+ scan_info_this_ithread.Ninadm++;
+ }
+
+ Tstate state_to_descend; state_to_descend = ScanState; // for checking
+
+ ScanState.Compute_Momentum();
+ // Put momentum in fundamental window, if possible:
+ int iKexc = ScanState.iK - AveragingState.iK;
+ while (iKexc > iKmax && iKexc - iKmod >= iKmin) iKexc -= iKmod;
+ while (iKexc < iKmin && iKexc + iKmod <= iKmax) iKexc += iKmod;
+
+ // Momentum-preserving are only descended to momentum-preserving.
+ // Momentum-increasing are only descended to momentum-preserving and momentum-increasing.
+ // Momentum-decreasing are only descended to momentum-preserving and momentum-decreasing.
+ Vect<bool> allowed(false, 15);
+ if (whichDSF == 'B') {
+ // We scan over symmetric states. Only types 14 down to 9 are allowed.
+ if (type_required >= 9 && type_required <= 11) { // iK stepped down on rightIx2; step further up or down
+ allowed[9] = true; allowed[10] = true; allowed[11] = true;
+ allowed[12] = true; allowed[13] = true; allowed[14] = true;
+ }
+ else if (type_required >= 12 && type_required <= 14) { // iK stepped up on rightIx2; only step further up
+ allowed[12] = true; allowed[13] = true; allowed[14] = true;
+ }
+ }
+ else {
+ if (type_required >= 0 && type_required <= 8) { // momentum-preserving
+ allowed[0] = (iKexc >= iKmin && iKexc <= iKmax);
+ allowed[9] = false;
+ allowed[12] = false;
+ }
+ if (type_required >= 9 && type_required <= 11) { // momentum-decreasing
+ allowed[0] = (iKexc >= iKmin && iKexc <= iKmax);
+ allowed[9] = (iKexc > iKmin);
+ allowed[12] = false;
+ }
+ if (type_required >= 12 && type_required <= 14) { // momentum-increasing
+ allowed[0] = (iKexc >= iKmin && iKexc <= iKmax);
+ allowed[9] = false;
+ allowed[12] = (iKexc < iKmax);
+ }
+ // The others are just copies of the ones above:
+ allowed[1] = allowed[0]; allowed[2] = allowed[0]; allowed[3] = allowed[0]; allowed[4] = allowed[0]; allowed[5] = allowed[0]; allowed[6] = allowed[0]; allowed[7] = allowed[0]; allowed[8] = allowed[0];
+ allowed[10] = allowed[9]; allowed[11] = allowed[9];
+ allowed[13] = allowed[12]; allowed[14] = allowed[12];
+ }
+
+
+ for (int type_required_here = 0; type_required_here < 15; ++type_required_here) {
+
+ if (!allowed[type_required_here]) continue;
+
+ // Reset ScanState to what it was, if change on first pass
+ if (type_required_here > 0) ScanState = state_to_descend;
+
+ // We determine if we carry on scanning based on the data_value obtained, or forcing conditions:
+ DP expected_abs_data_value = abs(data_value);
+
+ //++G_7 logic
+ if ((type_required_here == 14 || type_required_here == 8
+ || type_required_here == 7 || type_required_here == 6)
+ && Expect_ph_Recombination_iK_Up (ScanState.label, BaseScanState))
+ expected_abs_data_value /= ph_cost;
+ if (type_required_here == 12 || type_required_here == 2
+ || type_required_here == 1 || type_required_here == 0)
+ expected_abs_data_value *= ph_cost;
+ if ((type_required_here == 11 || type_required_here == 8
+ || type_required_here == 5 || type_required_here == 2)
+ && Expect_ph_Recombination_iK_Down (ScanState.label, BaseScanState))
+ expected_abs_data_value /= ph_cost;
+ if (type_required_here == 9 || type_required_here == 6
+ || type_required_here == 3 || type_required_here == 0)
+ expected_abs_data_value *= ph_cost;
+
+ {
+#pragma omp critical
+ paused_thread_data.Include_Thread (expected_abs_data_value, ScanState.label, type_required_here);
+ }
+ } // for type_required_here
+
+ } // for idesc
// FINISHED Descend_and_Compute block
-
- //cout << "Finished descending." << endl;
- //cout << "\tFinished descending ithread = " << ithread << endl;
-
- //scan_info_obtained_in_descent = scan_info;
- //scan_info_obtained_in_descent -= scan_info_before_descent;
- //// Put this info into the appropriate ScanStateList.info
- //ScanStateList.Include_Info(scan_info_obtained_in_descent, Extract_Base_Label(threads_to_do[ithread].label));
-
- scan_info_this_ithread.TT += omp_get_wtime() - start_time_this_ithread;
+ scan_info_this_ithread.TT += omp_get_wtime() - start_time_this_ithread;
#pragma omp critical
- {
- scan_info += scan_info_this_ithread;
- //cout << "Including info_ihtread: " << scan_info_this_ithread << endl;
- ScanStateList.Include_Info(scan_info_this_ithread, Extract_Base_Label(threads_to_do[ithread].label));
- }
- } // for ithread
+ {
+ scan_info += scan_info_this_ithread;
+ ScanStateList.Include_Info(scan_info_this_ithread, Extract_Base_Label(threads_to_do[ithread].label));
+ }
+ } // for ithread
- } // omp parallel region
+ } // omp parallel region
- // Resynchronize all compute threads:
- //omp1#pragma omp barrier
- //cout << "Done with threads_to_do." << endl;
-
- // } // if time
-
- //start_time_local = clock();
-
- /*
- if (!in_parallel)
- LOG_outfile << "Ndata handled up to now: " << scan_info.Ndata_conv
- << ". Threshold level " << paused_thread_data.lowest_il_with_nthreads_neq_0 << " " << setprecision(6) << exp(-paused_thread_data.logscale * paused_thread_data.lowest_il_with_nthreads_neq_0)
- << ". " << scan_info.Ndata - Ndata_previous_cycle << " new data points. Number of threads: "
- << paused_thread_data.nthreads_total.sum()
- << ". Saturation: " << setprecision(12) << scan_info.sumrule_obtained << endl;
- */
-
- //int tid = omp_get_thread_num();
#pragma omp master
{
if (!in_parallel)
LOG_outfile << "Master cycling. Ndata_conv " << scan_info.Ndata_conv
- << ". Threshold " << paused_thread_data.lowest_il_with_nthreads_neq_0 << " " << setw(9) << setprecision(3) << exp(-paused_thread_data.logscale * paused_thread_data.lowest_il_with_nthreads_neq_0)
+ << ". Threshold " << paused_thread_data.lowest_il_with_nthreads_neq_0 << " "
+ << setw(9) << setprecision(3)
+ << exp(-paused_thread_data.logscale * paused_thread_data.lowest_il_with_nthreads_neq_0)
<< ". " << setw(12) << scan_info.Ndata - Ndata_previous_cycle << " new data. Nr of threads: "
<< setw(14) << paused_thread_data.nthreads_total.sum()
<< ". Saturation: " << setprecision(12) << scan_info.sumrule_obtained << endl;
@@ -1154,30 +767,10 @@ namespace ABACUS {
}
- //stop_time_local = clock();
-
- //current_time = clock();
-
- //scan_info.CPU_ticks += stop_time_local - start_time_local;
-
- //#pragma omp critical
- //scan_info.TT += omp_get_wtime() - start_time_cycle_omp;
-
current_time_omp = omp_get_wtime();
- //int tid = omp_get_thread_num();
- //if (tid == 0) cout << "current_time_omp - start_time_omp = " << current_time_omp - start_time_omp << "\t" << Max_Secs_used << endl;
- //if (current_time_omp - start_time_omp > Max_Secs_used)
- //cout << "tid " << tid << " exiting." << endl;
-
-
- //} while (scan_info.CPU_ticks < ((long long int) Max_Secs_used) * ((long long int) CLOCKS_PER_SEC)
- //} while (current_time - start_time < ((long long int) Max_Secs_used) * ((long long int) CLOCKS_PER_SEC)
} while (current_time_omp - start_time_omp < Max_Secs_used
&& scan_info.sumrule_obtained < target_sumrule
- //&& paused_thread_list.Highest_abs_data_value(0.0, 1.0e+10) > 1.0e-30
- //&& !(all_threads_zero_previous_cycle && all_threads_zero_current_cycle && !at_least_one_new_flag_raised)
- //thresholdremoved && running_scan_threshold > 1.0e-10*MACHINE_EPS
);
// This closes the #pragram omp parallel block
@@ -1186,8 +779,6 @@ namespace ABACUS {
CONV0_outfile.close();
STAT_outfile.close();
-
- //scan_info.CPU_ticks_TOT += scan_info.CPU_ticks;
scan_info.Save(SRC_Cstr);
Scan_Info scan_info_refine = scan_info;
@@ -1199,19 +790,17 @@ namespace ABACUS {
LOG_outfile << endl << "Achieved sumrule saturation of " << scan_info.sumrule_obtained
<< "\t(target was " << target_sumrule << ")." << endl << endl;
- //thresholdremoved
- //if (running_scan_threshold < MACHINE_EPS)
- //LOG_outfile << endl << "Stopping because threshold lower than machine precision. " << endl << endl;
-
- //thresholdremoved if (!refine) LOG_outfile << "Main run info: " << scan_info << endl << "Latest running_scan_threshold = " << running_scan_threshold << endl;
if (!refine) {
LOG_outfile << "Main run info: " << scan_info << endl;
- LOG_outfile << "Latest threshold level " << paused_thread_data.lowest_il_with_nthreads_neq_0 << " " << std::scientific << setprecision(3) << exp(-paused_thread_data.logscale * paused_thread_data.lowest_il_with_nthreads_neq_0) << endl;
+ LOG_outfile << "Latest threshold level " << paused_thread_data.lowest_il_with_nthreads_neq_0
+ << " " << std::scientific << setprecision(3)
+ << exp(-paused_thread_data.logscale * paused_thread_data.lowest_il_with_nthreads_neq_0) << endl;
}
else if (refine) {
- //thresholdremoved LOG_outfile << "Refining info: " << scan_info_refine << endl << "Latest running_scan_threshold = " << running_scan_threshold << endl
LOG_outfile << "Refining info: " << scan_info_refine << endl;
- LOG_outfile << "Latest threshold level " << paused_thread_data.lowest_il_with_nthreads_neq_0 << " " << std::scientific << setprecision(3) << exp(-paused_thread_data.logscale * paused_thread_data.lowest_il_with_nthreads_neq_0) << endl;
+ LOG_outfile << "Latest threshold level " << paused_thread_data.lowest_il_with_nthreads_neq_0
+ << " " << std::scientific << setprecision(3)
+ << exp(-paused_thread_data.logscale * paused_thread_data.lowest_il_with_nthreads_neq_0) << endl;
LOG_outfile << "Resulting info: " << scan_info << endl;
}
LOG_outfile << "Code version " << ABACUS_VERSION << ", copyright J.-S. Caux." << endl << endl;
@@ -1220,45 +809,27 @@ namespace ABACUS {
else { // in_parallel
- //thresholdremoved
- //if (running_scan_threshold < MACHINE_EPS)
- //LOG_outfile << "rank " << rank << " out of " << nr_processors << " processors: "
- // << "Stopping because threshold lower than machine precision. " << endl << endl;
-
LOG_outfile << "rank " << rank << " out of " << nr_processors << " processors: "
- //thresholdremoved << "run info: " << scan_info << endl << "Latest running_scan_threshold = " << running_scan_threshold << endl;
- << "run info: " << scan_info << endl << "Latest threshold = " << exp(-paused_thread_data.logscale * paused_thread_data.lowest_il_with_nthreads_neq_0) << endl;
+ << "run info: " << scan_info << endl << "Latest threshold = "
+ << exp(-paused_thread_data.logscale * paused_thread_data.lowest_il_with_nthreads_neq_0) << endl;
}
- //if (paused_thread_list.dim < 1000000) paused_thread_list.Order_in_abs_data_value();
- //paused_thread_list.Save(THR_Cstr);
- //paused_thread_set.Save(THR_Cstr);
paused_thread_data.Save();
ScanStateList.Order_in_SRC ();
- //cout << "Saving info: " << endl; for (int idef = 0; idef < ScanStateList.ndef; ++idef) cout << ScanStateList.info[idef] << endl;
ScanStateList.Save_Info (SUM_Cstr);
// Evaluate f-sumrule:
- //if (!fixed_iK && !in_parallel) if (whichDSF != 'q') Evaluate_F_Sumrule (whichDSF, AveragingState, Chem_Pot, RAW_Cstr, FSR_Cstr);
- //if (iKmin != iKmax && !in_parallel) if (whichDSF != 'q') Evaluate_F_Sumrule (whichDSF, AveragingState, Chem_Pot, iKmin, iKmax, RAW_Cstr, FSR_Cstr);
- //if (iKmin != iKmax && !in_parallel ) if (whichDSF != 'q') Evaluate_F_Sumrule (prefix_prevparalevel, whichDSF, AveragingState, Chem_Pot, iKmin, iKmax);
- if (!in_parallel ) if (whichDSF != 'q') Evaluate_F_Sumrule (prefix_prevparalevel, whichDSF, AveragingState, Chem_Pot, iKmin, iKmax);
-
- // Produce sorted file
- //if (!in_parallel && whichDSF != 'Z') Sort_RAW_File (RAW_Cstr, 'f', whichDSF);
- //if (!in_parallel && whichDSF == 'Z') Sort_RAW_File (RAW_Cstr, 'e', whichDSF);
+ if (!in_parallel ) if (whichDSF != 'q')
+ Evaluate_F_Sumrule (prefix_prevparalevel, whichDSF, AveragingState, Chem_Pot, iKmin, iKmax);
return(scan_info);
-
-
}
-
//******************************************************
// Functions to initiate scans:
@@ -1267,7 +838,8 @@ namespace ABACUS {
// General version for equilibrium correlators at generic (possibly finite) temperature:
void Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT,
- int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors)
+ int Max_Secs, DP target_sumrule, bool refine,
+ int paralevel, Vect<int> rank, Vect<int> nr_processors)
{
// This function scans the Hilbert space of the LiebLin gas,
@@ -1287,8 +859,6 @@ namespace ABACUS {
// if we refine, read the quantum numbers of the saddle point state (and seed sps) from the sps file:
stringstream SPS_stringstream; string SPS_string;
- //SPS_stringstream << "Tgt0_";
- //Data_File_Name (SPS_stringstream, whichDSF, iKmin, iKmax, kBT, spstate, SeedScanState, "");
Data_File_Name (SPS_stringstream, whichDSF, c_int, L, N, iKmin, iKmax, kBT, 0.0, "");
SPS_stringstream << ".sps";
SPS_string = SPS_stringstream.str(); const char* SPS_Cstr = SPS_string.c_str();
@@ -1331,9 +901,6 @@ namespace ABACUS {
else if (whichDSF == 'o' || whichDSF == 'g') {
if (!refine) {
- //SeedScanState = Canonical_Saddle_Point_State (c_int, L, Nscan, kBT);
- //LiebLin_Bethe_State scanspstate = Canonical_Saddle_Point_State (c_int, L, Nscan, kBT);
- //SeedScanState = scanspstate;
if (whichDSF == 'o') SeedScanState = Remove_Particle_at_Center (spstate);
else SeedScanState = Add_Particle_at_Center (spstate);
}
@@ -1342,8 +909,8 @@ namespace ABACUS {
int Nsspsread;
spsfile >> Nsspsread;
if (Nsspsread != Nscan) {
- cout << Nsspsread << "\t" << Nscan << endl;
- ABACUSerror("Wrong number of Ix2 in scan saddle-point state.");
+ cout << Nsspsread << "\t" << Nscan << endl;
+ ABACUSerror("Wrong number of Ix2 in scan saddle-point state.");
}
SeedScanState = LiebLin_Bethe_State (c_int, L, Nscan);
for (int i = 0; i < Nscan; ++i) spsfile >> SeedScanState.Ix2[i];
@@ -1366,7 +933,6 @@ namespace ABACUS {
spsfile << endl << spstate << endl << endl;
for (int i = 1; i < spstate.N - 2; ++i)
spsfile << 0.5 * (spstate.lambdaoc[i] + spstate.lambdaoc[i+1])
- //<< "\t" << twoPI/(spstate.L * (spstate.lambdaoc[i+1] - spstate.lambdaoc[i])) << endl;
<< "\t" << 1.0/spstate.L * (0.25/(spstate.lambdaoc[i] - spstate.lambdaoc[i-1])
+ 0.5/(spstate.lambdaoc[i+1] - spstate.lambdaoc[i])
+ 0.25/(spstate.lambdaoc[i+2] - spstate.lambdaoc[i+1]))
@@ -1377,27 +943,30 @@ namespace ABACUS {
spsfile.close();
// Perform the scan:
- General_Scan (whichDSF, iKmin, iKmax, 100000000, kBT, spstate, SeedScanState, "", Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
+ General_Scan (whichDSF, iKmin, iKmax, 100000000, kBT, spstate, SeedScanState, "",
+ Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
return;
}
void Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT,
- int Max_Secs, DP target_sumrule, bool refine)
+ int Max_Secs, DP target_sumrule, bool refine)
{
int paralevel = 0;
Vect<int> rank(0,1);
Vect<int> nr_processors(0,1);
- Scan_LiebLin (whichDSF, c_int, L, N, iKmin, iKmax, kBT, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
+ Scan_LiebLin (whichDSF, c_int, L, N, iKmin, iKmax, kBT, Max_Secs, target_sumrule,
+ refine, paralevel, rank, nr_processors);
return;
}
// Scanning on an excited state defined by a set of Ix2:
- void Scan_LiebLin (char whichDSF, LiebLin_Bethe_State AveragingState, string defaultScanStatename, int iKmin, int iKmax,
- int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors)
+ void Scan_LiebLin (char whichDSF, LiebLin_Bethe_State AveragingState, string defaultScanStatename,
+ int iKmin, int iKmax, int Max_Secs, DP target_sumrule, bool refine,
+ int paralevel, Vect<int> rank, Vect<int> nr_processors)
{
// This function is as Scan_LiebLin for generic T defined above, except that the
// averaging is now done on a state defined by AveragingStateIx2
@@ -1409,10 +978,6 @@ namespace ABACUS {
DP L = AveragingState.L;
int N = AveragingState.N;
- //LiebLin_Bethe_State GroundState (c_int, L, N);
- // Make sure the label of AveragingState is properly set to that relative to GS:
- //AveragingState.Set_Label_from_Ix2 (GroundState.Ix2);
-
// The label of the Averaging State is by definition the `empty' label
AveragingState.Set_Label_from_Ix2 (AveragingState.Ix2);
AveragingState.Compute_All(true);
@@ -1423,15 +988,7 @@ namespace ABACUS {
LiebLin_Bethe_State SeedScanState (c_int, L, Nscan);
if (whichDSF == 'd' || whichDSF == 'B') SeedScanState.Ix2 = AveragingState.Ix2;
- // If 'o', remove rightmost and shift quantum numbers by half-integer towards center.
- // if (whichDSF == 'o') for (int i = 0; i < N-1; ++i) SeedScanState.Ix2[i] = AveragingState.Ix2[i] + 1;
- // If 'g', add a new particle at the right, after shifting all towards center.
- //if (whichDSF == 'g') {
- //for (int i = 0; i < N; ++i) SeedScanState.Ix2[i] = AveragingState.Ix2[i] - 1;
- //SeedScanState.Ix2[N] = SeedScanState.Ix2[N-1] + 2;
- //}
// If 'o', remove midmost and shift quantum numbers by half-integer towards removed one:
-
if (whichDSF == 'o') {
for (int i = 0; i < N-1; ++i)
SeedScanState.Ix2[i] = AveragingState.Ix2[i + (i >= N/2)] + 1 - 2*(i >= N/2);
@@ -1447,28 +1004,26 @@ namespace ABACUS {
SeedScanState.Set_Label_from_Ix2 (SeedScanState.Ix2);
- //cout << "which DSF = " << whichDSF << endl;
- //cout << "AveragingState Ix2: " << endl << AveragingState.Ix2 << endl;
- //cout << "SeedScanState Ix2: " << endl << SeedScanState.Ix2 << endl;
-
DP kBT = 0.0;
// Perform the scan:
- General_Scan (whichDSF, iKmin, iKmax, 100000000, kBT, AveragingState, SeedScanState, defaultScanStatename, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
+ General_Scan (whichDSF, iKmin, iKmax, 100000000, kBT, AveragingState, SeedScanState, defaultScanStatename,
+ Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
return;
}
// Simplified function call of the above:
- void Scan_LiebLin (char whichDSF, LiebLin_Bethe_State AveragingState, string defaultScanStatename, int iKmin, int iKmax,
- int Max_Secs, DP target_sumrule, bool refine)
+ void Scan_LiebLin (char whichDSF, LiebLin_Bethe_State AveragingState, string defaultScanStatename,
+ int iKmin, int iKmax, int Max_Secs, DP target_sumrule, bool refine)
{
int paralevel = 0;
Vect<int> rank(0,1);
Vect<int> nr_processors(0,1);
- Scan_LiebLin (whichDSF, AveragingState, defaultScanStatename, iKmin, iKmax, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
+ Scan_LiebLin (whichDSF, AveragingState, defaultScanStatename, iKmin, iKmax, Max_Secs,
+ target_sumrule, refine, paralevel, rank, nr_processors);
return;
}
@@ -1491,10 +1046,9 @@ namespace ABACUS {
else if (whichDSF == 'p') SeedScanState = Add_Particle_at_Center (AveragingState);
else ABACUSerror("Unknown whichDSF in Scan_Heis.");
- //cout << "In General_Scan: SeedScanState = " << SeedScanState << endl;
-
// Now the scan itself
- General_Scan (whichDSF, iKmin, iKmax, AveragingState.chain.Nsites, 0.0, AveragingState, SeedScanState, defaultScanStatename, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
+ General_Scan (whichDSF, iKmin, iKmax, AveragingState.chain.Nsites, 0.0, AveragingState, SeedScanState,
+ defaultScanStatename, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
}
@@ -1517,7 +1071,8 @@ namespace ABACUS {
else ABACUSerror("Unknown whichDSF in Scan_Heis.");
// Now the scan itself
- General_Scan (whichDSF, iKmin, iKmax, AveragingState.chain.Nsites, 0.0, AveragingState, SeedScanState, defaultScanStatename, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
+ General_Scan (whichDSF, iKmin, iKmax, AveragingState.chain.Nsites, 0.0, AveragingState, SeedScanState,
+ defaultScanStatename, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
}
@@ -1540,12 +1095,12 @@ namespace ABACUS {
else ABACUSerror("Unknown whichDSF in Scan_Heis.");
// Now the scan itself
- General_Scan (whichDSF, iKmin, iKmax, AveragingState.chain.Nsites, 0.0, AveragingState, SeedScanState, defaultScanStatename, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
+ General_Scan (whichDSF, iKmin, iKmax, AveragingState.chain.Nsites, 0.0, AveragingState, SeedScanState,
+ defaultScanStatename, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
}
- //void Scan_Heis (char whichDSF, DP Delta, DP N, int M, bool fixed_iK, int iKneeded,
void Scan_Heis (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
int Max_Secs, DP target_sumrule, bool refine, int paralevel, Vect<int> rank, Vect<int> nr_processors)
{
@@ -1582,7 +1137,8 @@ namespace ABACUS {
else ABACUSerror("Unknown whichDSF in Scan_Heis.");
// Now the scan itself
- General_Scan (whichDSF, iKmin, iKmax, N, 0.0, GroundState, SeedScanState, "", Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
+ General_Scan (whichDSF, iKmin, iKmax, N, 0.0, GroundState, SeedScanState, "",
+ Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
}
@@ -1600,7 +1156,8 @@ namespace ABACUS {
else ABACUSerror("Unknown whichDSF in Scan_Heis.");
// Now the scan itself
- General_Scan (whichDSF, iKmin, iKmax, N, 0.0, GroundState, SeedScanState, "", Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
+ General_Scan (whichDSF, iKmin, iKmax, N, 0.0, GroundState, SeedScanState, "",
+ Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
}
else if (Delta > 1.0) {
@@ -1616,7 +1173,8 @@ namespace ABACUS {
else ABACUSerror("Unknown whichDSF in Scan_Heis.");
// Now the scan itself
- General_Scan (whichDSF, iKmin, iKmax, N, 0.0, GroundState, SeedScanState, "", Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
+ General_Scan (whichDSF, iKmin, iKmax, N, 0.0, GroundState, SeedScanState, "",
+ Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
}
else ABACUSerror("Delta out of range in Heis_Structure_Factor");
@@ -1636,180 +1194,5 @@ namespace ABACUS {
return;
}
- /*
- // Simplified calls:
-
- void Scan_Heis (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax, int Max_Secs, bool refine)
- {
- //Scan_Heis (whichDSF, Delta, N, M, false, 0, Max_Secs, refine, 0, 1);
- Scan_Heis (whichDSF, Delta, N, M, iKmin, iKmax, Max_Secs, 1.0e+6, refine, 0, 1);
- }
-
- void Scan_Heis (char whichDSF, DP Delta, int N, int M, int iKneeded, int Max_Secs, bool refine)
- {
- //Scan_Heis (whichDSF, Delta, N, M, true, iKneeded, Max_Secs, refine, 0, 1);
- Scan_Heis (whichDSF, Delta, N, M, iKneeded, iKneeded, Max_Secs, 1.0e+6, refine, 0, 1);
- }
-
- void Scan_Heis (char whichDSF, DP Delta, int N, int M, int Max_Secs, bool refine)
- {
- //Scan_Heis (whichDSF, Delta, N, M, false, 0, Max_Secs, refine, 0, 1);
- Scan_Heis (whichDSF, Delta, N, M, 0, N, Max_Secs, 1.0e+6, refine, 0, 1);
- }
- */
- /*
- void Scan_ODSLF (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
- int Max_Secs, DP target_sumrule, bool refine, int rank, int nr_processors)
- {
- // This function scans the Hilbert space of the spinless fermions related to Heisenberg spin-1/2 chain
- // for the function identified by whichDSF.
-
- // whichDSF == 'Z': canonical partition function
- // whichDSF == 'm': S^{-+}
- // whichDSF == 'z': S^{zz}
- // whichDSF == 'p': S^{+-}
- // whichDSF == 'a': < S^z_j S^_{j+1} S^z_l S^z_{l+1} > for RIXS
-
- Heis_Chain BD1(1.0, Delta, 0.0, N);
-
- Vect_INT Nrapidities_groundstate(0, BD1.Nstrings);
-
- Nrapidities_groundstate[0] = M;
-
- ODSLF_Base baseconfig_groundstate(BD1, Nrapidities_groundstate);
-
- ODSLF_Ix2_Offsets baseoffsets(baseconfig_groundstate, 0ULL);
-
- if ((Delta > 0.0) && (Delta < 1.0)) {
-
- ODSLF_XXZ_Bethe_State GroundState(BD1, baseconfig_groundstate);
- GroundState.Compute_All(true);
-
- // The ground state is now fully defined. Now the scan itself
- //General_Scan (whichDSF, fixed_iK, iKneeded, N, GroundState, GroundState, Max_Secs, refine, rank, nr_processors);
- General_Scan (whichDSF, iKmin, iKmax, N, 0.0, GroundState, GroundState, Max_Secs, target_sumrule, refine, rank, nr_processors);
-
- }
- */
- /*
- else if (Delta == 1.0) {
-
- XXX_Bethe_State GroundState(BD1, baseconfig_groundstate);
- GroundState.Compute_All(true);
-
- // The ground state is now fully defined. Now the scan itself
- //General_Scan (whichDSF, fixed_iK, iKneeded, N, GroundState, GroundState, Max_Secs, refine, rank, nr_processors);
- General_Scan (whichDSF, iKmin, iKmax, N, GroundState, GroundState, Max_Secs, refine, rank, nr_processors);
- }
-
- else if (Delta > 1.0) {
-
- XXZ_gpd_Bethe_State GroundState(BD1, baseconfig_groundstate);
- GroundState.Compute_All(true);
-
- // The ground state is now fully defined. Now the scan itself
- //General_Scan (whichDSF, fixed_iK, iKneeded, N, GroundState, GroundState, Max_Secs, refine, rank, nr_processors);
- General_Scan (whichDSF, iKmin, iKmax, N, GroundState, GroundState, Max_Secs, refine, rank, nr_processors);
- }
- */
- /*
- else ABACUSerror("Delta out of range in ODSLF Structure Factor");
-
- return;
- }
-
- // Simplified calls:
-
- void Scan_ODSLF (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax, int Max_Secs, bool refine)
- {
- //Scan_Heis (whichDSF, Delta, N, M, false, 0, Max_Secs, refine, 0, 1);
- Scan_ODSLF (whichDSF, Delta, N, M, iKmin, iKmax, Max_Secs, 1.0e+6, refine, 0, 1);
- }
-
- void Scan_ODSLF (char whichDSF, DP Delta, int N, int M, int iKneeded, int Max_Secs, bool refine)
- {
- //Scan_Heis (whichDSF, Delta, N, M, true, iKneeded, Max_Secs, refine, 0, 1);
- Scan_ODSLF (whichDSF, Delta, N, M, iKneeded, iKneeded, Max_Secs, 1.0e+6, refine, 0, 1);
- }
-
- void Scan_ODSLF (char whichDSF, DP Delta, int N, int M, int Max_Secs, bool refine)
- {
- //Scan_Heis (whichDSF, Delta, N, M, false, 0, Max_Secs, refine, 0, 1);
- Scan_ODSLF (whichDSF, Delta, N, M, 0, N, Max_Secs, 1.0e+6, refine, 0, 1);
- }
-
-
-
- // Geometric quenches
-
- void Scan_LiebLin_Geometric_Quench (DP c_int, DP L_1, int type_id_1, long long int id_1, DP L_2, int N, int iK_UL,
- int Max_Secs, DP target_sumrule, bool refine)
- {
- // We decompose the wavefunction of state 1 (living on length L_1) into
- // the wavefunctions living on length L_2.
-
- // IMPORTANT ASSUMPTIONS:
-
- LiebLin_Bethe_State lstate(c_int, L_1, N, iK_UL, type_id_1);
- lstate.Set_to_id(id_1);
- lstate.Compute_All(true);
-
- // We now put the rapidities and norm into a state in length L_2,
- // which will serve as basis for the scan.
-
- LiebLin_Bethe_State lstate2(c_int, L_2, N, iK_UL, type_id_1);
- lstate2.Set_to_id (0LL);
- lstate2.Compute_All(true);
-
- char whichDSF = 'q';
-
- //General_Scan (whichDSF, false, 0, 100000000, lstate, lstate2, Max_Secs, refine, 0, 1);
- General_Scan (whichDSF, -iK_UL, iK_UL, 100000000, 0.0, lstate, lstate2, Max_Secs, target_sumrule, refine, 0, 1);
-
- return;
- }
-
-
- void Scan_Heis_Geometric_Quench (DP Delta, int N_1, int M, long long int base_id_1, long long int type_id_1, long long int id_1,
- int N_2, int iKmin, int iKmax, int Max_Secs, DP target_sumrule, bool refine)
- {
- // We decompose the wavefunction of state 1 (living on length L_1) into
- // the wavefunctions living on length L_2.
-
- Heis_Chain BD_1(1.0, Delta, 0.0, N_1);
- Heis_Chain BD_2(1.0, Delta, 0.0, N_2);
-
-
- if ((Delta > 0.0) && (Delta < 1.0)) {
- ABACUSerror("Geometric quench not yet implemented for XXZ.");
- }
-
- else if (Delta == 1.0) {
-
- XXX_Bethe_State BasicState_1(BD_1, base_id_1, type_id_1);
- BasicState_1.Set_to_id (id_1);
- BasicState_1.Compute_All(true);
-
- // Ref state for scanning:
- XXX_Bethe_State BasicState_2(BD_2, M);
- BasicState_2.Set_to_id (0LL);
- BasicState_2.Compute_All(true);
-
- char whichDSF = 'q';
-
- // The ground state is now fully defined. Now the scan itself
- //General_Scan (whichDSF, fixed_iK, iKneeded, N, GroundState, GroundState, Max_Secs, refine, rank, nr_processors);
- General_Scan (whichDSF, iKmin, iKmax, N_2, 0.0, BasicState_1, BasicState_2, Max_Secs, target_sumrule, refine, 0, 1);
- }
-
- else if (Delta > 1.0) {
- ABACUSerror("Geometric quench not yet implemented for XXZ_gpd.");
- }
-
- else ABACUSerror("Delta out of range in Heis_Structure_Factor");
-
- return;
- }
- */
} // namespace ABACUS
diff --git a/src/SCAN/General_Scan_Parallel.cc b/src/SCAN/General_Scan_Parallel.cc
index 62bad54..f71e539 100644
--- a/src/SCAN/General_Scan_Parallel.cc
+++ b/src/SCAN/General_Scan_Parallel.cc
@@ -52,7 +52,8 @@ namespace ABACUS {
Vect<Scan_Thread_Data> thr_data_par(nr_processors_at_newlevel);
for (int rank = 0; rank < nr_processors_at_newlevel; ++rank)
- thr_data_par[rank] = Scan_Thread_Data (THRDIRS_stringstream[rank].str(), false); // put refine == false here to avoid loading any deprecated data
+ thr_data_par[rank] = Scan_Thread_Data (THRDIRS_stringstream[rank].str(), false);
+ // put refine == false here to avoid loading any deprecated data
// Transfer all the existing threads into the new ones:
int rankindex = 0;
@@ -83,59 +84,12 @@ namespace ABACUS {
return;
}
- /*
- void Create_Empty_Files (string prefix, char whichDSF, int nr_processors_at_newlevel)
- {
- // This function creates, for convenience, a set of 'empty' files, so a full set of files is available at all paralevels.
- for (int rank = 0; rank < nr_processors_at_newlevel; ++rank) {
- stringstream RAW_stringstream; string RAW_string;
- stringstream INADM_stringstream; string INADM_string;
- stringstream CONV0_stringstream; string CONV0_string;
- stringstream LOG_stringstream; string LOG_string;
- //stringstream THR_stringstream; string THR_string;
- stringstream SRC_stringstream; string SRC_string;
- stringstream FSR_stringstream; string FSR_string;
- stringstream SUM_stringstream; string SUM_string;
-
- RAW_stringstream << prefix << "_" << rank << "_" << nr_processors_at_newlevel << ".raw";
- INADM_stringstream << prefix << "_" << rank << "_" << nr_processors_at_newlevel << ".inadm";
- CONV0_stringstream << prefix << "_" << rank << "_" << nr_processors_at_newlevel << ".conv0";
- LOG_stringstream << prefix << "_" << rank << "_" << nr_processors_at_newlevel << ".log";
- //THR_stringstream << prefix << "_" << rank << "_" << nr_processors_at_newlevel << ".thr";
- SRC_stringstream << prefix << "_" << rank << "_" << nr_processors_at_newlevel << ".src";
- FSR_stringstream << prefix << "_" << rank << "_" << nr_processors_at_newlevel << ".fsr";
- SUM_stringstream << prefix << "_" << rank << "_" << nr_processors_at_newlevel << ".sum";
-
- RAW_string = RAW_stringstream.str(); const char* RAW_Cstr = RAW_string.c_str();
- INADM_string = INADM_stringstream.str(); const char* INADM_Cstr = INADM_string.c_str();
- CONV0_string = CONV0_stringstream.str(); const char* CONV0_Cstr = CONV0_string.c_str();
- LOG_string = LOG_stringstream.str(); const char* LOG_Cstr = LOG_string.c_str();
- //THR_string = THR_stringstream.str(); const char* THR_Cstr = THR_string.c_str();
- SRC_string = SRC_stringstream.str(); const char* SRC_Cstr = SRC_string.c_str();
- FSR_string = FSR_stringstream.str(); const char* FSR_Cstr = FSR_string.c_str();
- SUM_string = SUM_stringstream.str(); const char* SUM_Cstr = SUM_string.c_str();
-
- // We open and close these files (except for SUM, which we fill with a zero-valued scan_info
- fstream RAW_file; RAW_file.open(RAW_Cstr); RAW_file.close();
- fstream INADM_file; INADM_file.open(INADM_Cstr); INADM_file.close();
- fstream CONV0_file; CONV0_file.open(CONV0_Cstr); CONV0_file.close();
- fstream LOG_file; LOG_file.open(LOG_Cstr); LOG_file.close();
- Scan_Info emptyinfo; emptyinfo.Save(SRC_Cstr);
- fstream FSR_file; FSR_file.open(FSR_Cstr); FSR_file.close();
- fstream SUM_file; SUM_file.open(SUM_Cstr); SUM_file.close();
-
- }
- }
- */
void Merge_raw_Files (string prefix, char whichDSF, int nr_processors_at_newlevel)
{
// Open the original raw file:
stringstream RAW_stringstream; string RAW_string;
- //RAW_stringstream << prefix;
- //if (whichDSF == 'Z') RAW_stringstream << ".dat";
- //else RAW_stringstream << ".raw";
RAW_stringstream << prefix << ".raw";
RAW_string = RAW_stringstream.str(); const char* RAW_Cstr = RAW_string.c_str();
@@ -153,23 +107,18 @@ namespace ABACUS {
ifstream RAW_infile;
RAW_infile.open(RAW_in_Cstr);
if (RAW_infile.fail()) {
- //cout << RAW_in_Cstr << endl;
- //ABACUSerror ("Could not open file.");
continue; // if file isn't there, just continue...
}
DP omega;
int iK;
DP FF;
- //int conv;
DP dev;
string label;
int nr, nl;
while (RAW_infile.peek() != EOF) {
- //RAW_infile >> omega >> iK >> FF >> conv >> label;
RAW_infile >> omega >> iK >> FF >> dev >> label;
if (whichDSF == '1') RAW_infile >> nr >> nl;
- //RAW_outfile << endl << omega << "\t" << iK << "\t" << FF << "\t" << conv << "\t" << label;
RAW_outfile << endl << omega << "\t" << iK << "\t" << FF << "\t" << dev << "\t" << label;
if (whichDSF == '1') RAW_outfile << "\t" << nr << "\t" << nl;
}
@@ -244,7 +193,6 @@ namespace ABACUS {
SUM_string = SUM_stringstream.str(); const char* SUM_Cstr = SUM_string.c_str();
// Load the original info:
- //ScanStateList.Load_Info (SUM_Cstr); // Not needed anymore: rank 0 has loaded the original info
if (file_exists(SUM_Cstr)) ScanStateList.Load_Info (SUM_Cstr); // Needed again!
// Load all other info:
@@ -470,12 +418,9 @@ namespace ABACUS {
//****************************************************************************//
// Model-specific functions:
- //void Prepare_Parallel_Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iK_UL, bool fixed_iK, int iKneeded,
void Prepare_Parallel_Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT,
- string defaultScanStatename,
- //int Max_Secs, bool refine, int rank,
- int paralevel, Vect<int> rank_lower_paralevels, Vect<int> nr_processors_lower_paralevels,
- int nr_processors_at_newlevel)
+ string defaultScanStatename, int paralevel, Vect<int> rank_lower_paralevels,
+ Vect<int> nr_processors_lower_paralevels, int nr_processors_at_newlevel)
{
// From an existing scan, this function splits the threads into
// nr_processors_at_newlevel separate files, from which the parallel process
@@ -485,35 +430,21 @@ namespace ABACUS {
// Define file name
stringstream filenameprefix;
- //Data_File_Name (filenameprefix, whichDSF, fixed_iK, iKneeded, GroundState, GroundState);
Data_File_Name (filenameprefix, whichDSF, iKmin, iKmax, kBT, GroundState, GroundState, defaultScanStatename);
for (int i = 0; i < paralevel - 1; ++i) filenameprefix << "_" << rank_lower_paralevels[i] << "_" << nr_processors_lower_paralevels[i];
string prefix = filenameprefix.str();
Split_thr_Files (prefix, whichDSF, nr_processors_at_newlevel);
- //Create_Empty_Files (prefix, whichDSF, nr_processors_at_newlevel);
-
return;
}
- //void Wrapup_Parallel_Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iK_UL, bool fixed_iK, int iKneeded,
void Wrapup_Parallel_Scan_LiebLin (char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT,
- string defaultScanStatename,
- //int Max_Secs, bool refine, int rank,
- int paralevel, Vect<int> rank_lower_paralevels, Vect<int> nr_processors_lower_paralevels,
- int nr_processors_at_newlevel)
+ string defaultScanStatename, int paralevel, Vect<int> rank_lower_paralevels,
+ Vect<int> nr_processors_lower_paralevels, int nr_processors_at_newlevel)
{
- //DP epsilon = log(L)/L;
-
- //LiebLin_Bethe_State GroundState (c_int, L, N);
- //LiebLin_Bethe_State spstate = Canonical_Saddle_Point_State (c_int, L, N, kBT, epsilon);
- //LiebLin_Bethe_State spstate = Canonical_Saddle_Point_State (c_int, L, N, kBT);
-
// Read the saddle-point state from the sps file:
stringstream SPS_stringstream; string SPS_string;
- //SPS_stringstream << "Tgt0_";
- //Data_File_Name (SPS_stringstream, whichDSF, iKmin, iKmax, kBT, spstate, SeedScanState, "");
Data_File_Name (SPS_stringstream, whichDSF, c_int, L, N, iKmin, iKmax, kBT, 0.0, "");
SPS_stringstream << ".sps";
SPS_string = SPS_stringstream.str(); const char* SPS_Cstr = SPS_string.c_str();
@@ -546,14 +477,13 @@ namespace ABACUS {
if (whichDSF == 'g') Nscan = N + 1;
LiebLin_Bethe_State SeedScanState = spstate;
- //if (whichDSF == 'o' || whichDSF == 'g') SeedScanState = Canonical_Saddle_Point_State (c_int, L, Nscan, kBT, epsilon);
if (whichDSF == 'o' || whichDSF == 'g') SeedScanState = Canonical_Saddle_Point_State (c_int, L, Nscan, kBT);
// Define file name
stringstream filenameprefix;
- //Data_File_Name (filenameprefix, whichDSF, fixed_iK, iKneeded, GroundState, GroundState);
Data_File_Name (filenameprefix, whichDSF, iKmin, iKmax, kBT, spstate, SeedScanState, defaultScanStatename);
- for (int i = 0; i < paralevel - 1; ++i) filenameprefix << "_" << rank_lower_paralevels[i] << "_" << nr_processors_lower_paralevels[i];
+ for (int i = 0; i < paralevel - 1; ++i)
+ filenameprefix << "_" << rank_lower_paralevels[i] << "_" << nr_processors_lower_paralevels[i];
string prefix = filenameprefix.str();
@@ -570,19 +500,7 @@ namespace ABACUS {
Merge_inadm_conv0_src_stat_log_Files (prefix, whichDSF, nr_processors_at_newlevel);
// This also puts some digested info in log file.
- // Evaluate f-sumrule:
- /*
- stringstream RAW_stringstream; string RAW_string;
- RAW_stringstream << prefix << ".raw";
- RAW_string = RAW_stringstream.str(); const char* RAW_Cstr = RAW_string.c_str();
-
- stringstream FSR_stringstream; string FSR_string;
- FSR_stringstream << prefix << ".fsr";
- FSR_string = FSR_stringstream.str(); const char* FSR_Cstr = FSR_string.c_str();
- */
DP Chem_Pot = Chemical_Potential (spstate);
- //if (!fixed_iK) if (whichDSF != 'q') Evaluate_F_Sumrule (whichDSF, GroundState, Chem_Pot, RAW_Cstr, FSR_Cstr);
- //if (iKmin != iKmax) if (whichDSF != 'q') Evaluate_F_Sumrule (whichDSF, GroundState, Chem_Pot, iKmin, iKmax, RAW_Cstr, FSR_Cstr);
if (iKmin != iKmax) if (whichDSF != 'q') Evaluate_F_Sumrule (prefix, whichDSF, spstate, Chem_Pot, iKmin, iKmax);
// ... and we're done.
@@ -595,7 +513,6 @@ namespace ABACUS {
// Heisenberg:
void Prepare_Parallel_Scan_Heis (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
- //int Max_Secs, bool refine, int rank,
int paralevel, Vect<int> rank_lower_paralevels, Vect<int> nr_processors_lower_paralevels,
int nr_processors_at_newlevel)
{
@@ -611,8 +528,6 @@ namespace ABACUS {
Heis_Base baseconfig_groundstate(BD1, Nrapidities_groundstate);
- //Ix2_Offsets baseoffsets(baseconfig_groundstate, 0ULL);
-
// Define file name
stringstream filenameprefix;
@@ -639,7 +554,8 @@ namespace ABACUS {
else ABACUSerror("Delta out of range in Prepare_Parallel_Scan_Heis");
- for (int i = 0; i < paralevel - 1; ++i) filenameprefix << "_" << rank_lower_paralevels[i] << "_" << nr_processors_lower_paralevels[i];
+ for (int i = 0; i < paralevel - 1; ++i)
+ filenameprefix << "_" << rank_lower_paralevels[i] << "_" << nr_processors_lower_paralevels[i];
string prefix = filenameprefix.str();
Split_thr_Files (prefix, whichDSF, nr_processors_at_newlevel);
@@ -664,8 +580,6 @@ namespace ABACUS {
Heis_Base baseconfig_groundstate(BD1, Nrapidities_groundstate);
- //Ix2_Offsets baseoffsets(baseconfig_groundstate, 0ULL);
-
// Define file name
stringstream filenameprefix;
string prefix;
@@ -681,7 +595,8 @@ namespace ABACUS {
else ABACUSerror("Unknown whichDSF in Scan_Heis.");
Data_File_Name (filenameprefix, whichDSF, iKmin, iKmax, 0.0, GroundState, SeedScanState, "");
- for (int i = 0; i < paralevel - 1; ++i) filenameprefix << "_" << rank_lower_paralevels[i] << "_" << nr_processors_lower_paralevels[i];
+ for (int i = 0; i < paralevel - 1; ++i)
+ filenameprefix << "_" << rank_lower_paralevels[i] << "_" << nr_processors_lower_paralevels[i];
prefix = filenameprefix.str();
// Merge sum files
@@ -715,7 +630,8 @@ namespace ABACUS {
else ABACUSerror("Unknown whichDSF in Scan_Heis.");
Data_File_Name (filenameprefix, whichDSF, iKmin, iKmax, 0.0, GroundState, SeedScanState, "");
- for (int i = 0; i < paralevel - 1; ++i) filenameprefix << "_" << rank_lower_paralevels[i] << "_" << nr_processors_lower_paralevels[i];
+ for (int i = 0; i < paralevel - 1; ++i)
+ filenameprefix << "_" << rank_lower_paralevels[i] << "_" << nr_processors_lower_paralevels[i];
prefix = filenameprefix.str();
// Merge sum files
@@ -748,7 +664,8 @@ namespace ABACUS {
else ABACUSerror("Unknown whichDSF in Scan_Heis.");
Data_File_Name (filenameprefix, whichDSF, iKmin, iKmax, 0.0, GroundState, SeedScanState, "");
- for (int i = 0; i < paralevel - 1; ++i) filenameprefix << "_" << rank_lower_paralevels[i] << "_" << nr_processors_lower_paralevels[i];
+ for (int i = 0; i < paralevel - 1; ++i)
+ filenameprefix << "_" << rank_lower_paralevels[i] << "_" << nr_processors_lower_paralevels[i];
prefix = filenameprefix.str();
// Merge sum files
@@ -773,7 +690,7 @@ namespace ABACUS {
else ABACUSerror("Delta out of range in Prepare_Parallel_Scan_Heis");
- // ... and we're done.
+ // ... and we're done.
return;
}
diff --git a/src/SCAN/Particle_Hole_Excitation_Cost.cc b/src/SCAN/Particle_Hole_Excitation_Cost.cc
index 38fe964..5c9b39f 100644
--- a/src/SCAN/Particle_Hole_Excitation_Cost.cc
+++ b/src/SCAN/Particle_Hole_Excitation_Cost.cc
@@ -24,10 +24,7 @@ namespace ABACUS {
// Estimates the cost of adding a particle-hole excitation to an intermediate state
DP ph_cost = 1.0;
- //if (whichDSF == 'd') ph_cost = ABACUS::min(0.1, 1.0/sqrt(AveragingState.c_int));
- //if (whichDSF == 'd') ph_cost = ABACUS::min(0.1, 1.0/AveragingState.c_int);
if (whichDSF == 'd') ph_cost = ABACUS::min(0.01, 0.1/AveragingState.c_int);
- //if (whichDSF == 'd') ph_cost = ABACUS::min(0.001, 0.01/AveragingState.c_int);
else if (whichDSF == 'o') ph_cost = 0.01;
else if (whichDSF == 'g') ph_cost = 0.01;
else if (whichDSF == 'Z') ph_cost = 1.0;
diff --git a/src/SCAN/Scan_Info.cc b/src/SCAN/Scan_Info.cc
index 49fdaea..a554eb1 100644
--- a/src/SCAN/Scan_Info.cc
+++ b/src/SCAN/Scan_Info.cc
@@ -20,13 +20,9 @@ using namespace ABACUS;
namespace ABACUS {
Scan_Info::Scan_Info() :
- //sumrule_obtained(0.0), Nfull(0LL), Ninadm(0LL), Ndata(0LL), Ndata_conv(0LL), Ndata_conv0(0LL), CPU_ticks(0LL), CPU_ticks_TOT(0LL) {}
- //sumrule_obtained(0.0), Nfull(0.0), Ninadm(0LL), Ndata(0LL), Ndata_conv(0LL), Ndata_conv0(0LL), CPU_ticks(0LL), CPU_ticks_TOT(0LL) {}
sumrule_obtained(0.0), Nfull(0.0), Ninadm(0LL), Ndata(0LL), Ndata_conv(0LL), Ndata_conv0(0LL), TT(0.0) {}
- //Scan_Info::Scan_Info (DP sr, long long int Nf, long long int Ni, long long int Nd, long long int Ndc, long long int Ndc0, long long int t) :
Scan_Info::Scan_Info (DP sr, DP Nf, long long int Ni, long long int Nd, long long int Ndc, long long int Ndc0, double t) :
- //sumrule_obtained(sr), Nfull(Nf), Ninadm(Ni), Ndata(Nd), Ndata_conv(Ndc), Ndata_conv0(Ndc0), CPU_ticks(t), CPU_ticks_TOT(t) {}
sumrule_obtained(sr), Nfull(Nf), Ninadm(Ni), Ndata(Nd), Ndata_conv(Ndc), Ndata_conv0(Ndc0), TT(t) {}
void Scan_Info::Save (const char* outfile_Cstr)
@@ -36,19 +32,17 @@ namespace ABACUS {
outfile.open(outfile_Cstr);
if (outfile.fail()) ABACUSerror("Could not open outfile... ");
- //outfile.setf(ios::fixed);
- //outfile.setf(ios::showpoint);
outfile.precision(16);
int TT_hr = int(TT/3600);
int TT_min = int((TT - 3600.0*TT_hr)/60);
- outfile << setw(25) << setprecision(16) << sumrule_obtained << setw(25) << Nfull << setw(16) << Ninadm << setw(16) << Ndata << setw(16) << Ndata_conv << setw(16) << Ndata_conv0
- //<< "\t" << CPU_ticks/CLOCKS_PER_SEC << "\t" << CPU_ticks_TOT/CLOCKS_PER_SEC << endl;
- //<< setw(16) << std::fixed << setprecision(3) << TT << endl;
- << "\t" << TT_hr << " h " << TT_min << " m " << std::fixed << setprecision(3) << TT - 3600*TT_hr - 60*TT_min << " s" << endl;
- //outfile << "sumrule_obtained \t Nfull \t Ninadm \t Ndata \t Ndata_conv \t Ndata_conv0 \t T \t TT.";
- outfile << setw(25) << "sumrule_obtained" << setw(25) << "Nfull" << setw(16) << "Ninadm" << setw(16) << "Ndata" << setw(16) << "Ndata_conv" << setw(16) << "Ndata_conv0" << setw(16) << "TT." << endl;
+ outfile << setw(25) << setprecision(16) << sumrule_obtained << setw(25) << Nfull
+ << setw(16) << Ninadm << setw(16) << Ndata << setw(16) << Ndata_conv << setw(16) << Ndata_conv0
+ << "\t" << TT_hr << " h " << TT_min << " m "
+ << std::fixed << setprecision(3) << TT - 3600*TT_hr - 60*TT_min << " s" << endl;
+ outfile << setw(25) << "sumrule_obtained" << setw(25) << "Nfull" << setw(16) << "Ninadm"
+ << setw(16) << "Ndata" << setw(16) << "Ndata_conv" << setw(16) << "Ndata_conv0" << setw(16) << "TT." << endl;
outfile.close();
return;
@@ -67,13 +61,10 @@ namespace ABACUS {
DP TT_sec;
char a;
- //infile >> sumrule_obtained >> Nfull >> Ninadm >> Ndata >> Ndata_conv >> Ndata_conv0 >> CPU_ticks >> CPU_ticks_TOT;
- //infile >> sumrule_obtained >> Nfull >> Ninadm >> Ndata >> Ndata_conv >> Ndata_conv0 >> TT;
- infile >> sumrule_obtained >> Nfull >> Ninadm >> Ndata >> Ndata_conv >> Ndata_conv0 >> TT_hr >> a >> TT_min >> a >> TT_sec >> a;
+ infile >> sumrule_obtained >> Nfull >> Ninadm >> Ndata >> Ndata_conv >> Ndata_conv0
+ >> TT_hr >> a >> TT_min >> a >> TT_sec >> a;
TT = 3600.0 * TT_hr + 60.0* TT_min + TT_sec;
- //CPU_ticks_TOT *= CLOCKS_PER_SEC; // correct for factor in Save function
- //CPU_ticks = 0; // reset CPU ticks.
infile.close();
@@ -84,12 +75,12 @@ namespace ABACUS {
{
s.ios::unsetf(ios::scientific);
return s << " sr " << setprecision(14) << info.sumrule_obtained
- << "\tNfull " << std::fixed << setprecision(0) << info.Nfull << "\t Ninadm " << info.Ninadm << " Ndata " << info.Ndata
+ << "\tNfull " << std::fixed << setprecision(0) << info.Nfull
+ << "\t Ninadm " << info.Ninadm << " Ndata " << info.Ndata
<< "\t_conv " << info.Ndata_conv << " _conv0 " << info.Ndata_conv0
- //<< " t " << info.CPU_ticks/CLOCKS_PER_SEC << "s"
- //<< " TT " << info.CPU_ticks_TOT/CLOCKS_PER_SEC;
- //<< "\tTT " << std::fixed << setprecision(3) << info.TT;
- << "\tTT " << int(info.TT/3600) << " h " << int((info.TT - 3600.0 * int(info.TT/3600))/60) << " m " << std::fixed << setprecision(3) << info.TT - 3600.0 * int(info.TT/3600) - 60.0 * int((info.TT - 3600.0 * int(info.TT/3600))/60) << " s";
+ << "\tTT " << int(info.TT/3600) << " h " << int((info.TT - 3600.0 * int(info.TT/3600))/60)
+ << " m " << std::fixed << setprecision(3)
+ << info.TT - 3600.0 * int(info.TT/3600) - 60.0 * int((info.TT - 3600.0 * int(info.TT/3600))/60) << " s";
}
diff --git a/src/SCAN/Scan_Thread_Data.cc b/src/SCAN/Scan_Thread_Data.cc
index ca4d9c2..f75fbcb 100644
--- a/src/SCAN/Scan_Thread_Data.cc
+++ b/src/SCAN/Scan_Thread_Data.cc
@@ -57,15 +57,13 @@ namespace ABACUS {
}
filename = Vect<string> (nlists);
- //file = Vect<fstream*> (nlists);
- //file_is_open = Vect<bool> (nlists);
for (int il = 0; il < nlists; ++il) {
stringstream filename_strstream;
filename_strstream << thrdir_name << "/" << il << ".thr";
filename[il] = filename_strstream.str();
- if (!refine) remove(filename[il].c_str()); // the file is deleted to make sure we don't interfere with a previous (failed) computation
- //file_is_open[il] = false;
+ if (!refine) remove(filename[il].c_str());
+ // the file is deleted to make sure we don't interfere with a previous (failed) computation
}
if (!refine) {
// remove the nthreads.dat file
@@ -79,11 +77,6 @@ namespace ABACUS {
Scan_Thread_Data::~Scan_Thread_Data()
{
- //for (int il = 0; il < nlists; ++il)
- //if (file_is_open[il]) {
- // (*file[il]).close();
- // delete file[il];
- //}
}
bool Scan_Thread_Data::Increase_Memory_Size (int il, int nr_to_add)
@@ -118,21 +111,11 @@ namespace ABACUS {
void Scan_Thread_Data::Include_Thread (int il, string label_ref, int type_ref)
{
- //cout << "Calling Include_Threads..." << endl;
-
- if (il < 0 || il > nlists - 1) ABACUSerror("il out of range in Scan_Thread_Data::Include_Thread.");
-
- //cout << "\t\tIncluding thread " << label_ref << "\t" << type_ref << " in list with il = " << il << endl;
+ if (il < 0 || il > nlists - 1)
+ ABACUSerror("il out of range in Scan_Thread_Data::Include_Thread.");
if (il < lowest_il_with_nthreads_neq_0) lowest_il_with_nthreads_neq_0 = il;
- // append to file
- //if (!file_is_open[il]) {
- //file[il] = new fstream(filename[il].c_str(), fstream::out);
- //file_is_open[il] = true;
- //}
- //*file[il] << label_ref << "\t" << type_ref << endl;
-
// Keep in memory for now:
if (nthreads_in_memory[il] > dim[il] - 10) {
(*this).Increase_Memory_Size (il, dim[il]);
@@ -158,23 +141,13 @@ namespace ABACUS {
label[il] = Vect<string> (dim[il]);
type[il] = Vect<int> (dim[il]);
}
-
- //cout << "\t\tDone including thread." << endl;
- //char a;
- //cin >> a;
- //cout << "OK for Include_Threads..." << endl;
-
}
Vect<Scan_Thread> Scan_Thread_Data::Extract_Next_Scan_Threads ()
{
- //cout << "Calling Extract_Next_Scan_Threads..." << endl;
-
// Returns a vector of threads which are next in line for scanning.
- //cout << "Here 1" << endl;
-
int il_used = lowest_il_with_nthreads_neq_0;
Vect<Scan_Thread> next_in_line(nthreads_total[il_used]);
@@ -206,25 +179,6 @@ namespace ABACUS {
type[il_used] = Vect<int> (dim[il_used]);
remove(filename[il_used].c_str());
- /* Moved to Include_Thread
- // We save the higher-index in-memory threads to files if they are big enough:
- for (int il = il_used + 1; il < nlists; ++il)
- //if (nthreads_in_memory[il] > 0) {
- if (nthreads_in_memory[il] > 1000) {
- fstream outfile;
- outfile.open(filename[il].c_str(), fstream::out | fstream::app);
- for (int it = 0; it < nthreads_in_memory[il]; ++it)
- outfile << label[il][it] << "\t" << type[il][it] << endl;
- outfile.close();
- nthreads_on_disk[il] += nthreads_in_memory[il];
-
- // We then reset these memory buffers
- dim[il] = 100;
- nthreads_in_memory[il] = 0;
- label[il] = Vect<string> (dim[il]);
- type[il] = Vect<int> (dim[il]);
- }
- */
// Find the next non-empty list:
do {
lowest_il_with_nthreads_neq_0 += 1;
@@ -234,11 +188,6 @@ namespace ABACUS {
}
} while (nthreads_total[lowest_il_with_nthreads_neq_0] == 0);
- //cout << "Set lowest_il_with_nthreads_neq_0 to " << lowest_il_with_nthreads_neq_0 << endl;
- //cin >> a;
-
- //cout << "OK for Extract_Next_Scan_Threads." << endl;
-
return(next_in_line);
}
@@ -258,7 +207,8 @@ namespace ABACUS {
void Scan_Thread_Data::Flush_to_Disk (int il)
{
- if (il < 0 || il > nlists - 1) ABACUSerror("il out of range in Scan_Thread_Data::Flush_to_Disk.");
+ if (il < 0 || il > nlists - 1)
+ ABACUSerror("il out of range in Scan_Thread_Data::Flush_to_Disk.");
if (nthreads_in_memory[il] > 0) {
fstream outfile;
@@ -288,7 +238,8 @@ namespace ABACUS {
string nthreads_outfile_str = nthreads_outfile_strstream.str();
nthreads_outfile.open(nthreads_outfile_str.c_str());
- if (nthreads_outfile.fail()) ABACUSerror("Could not open outfile in Scan_Thread_Data::Save... ");
+ if (nthreads_outfile.fail())
+ ABACUSerror("Could not open outfile in Scan_Thread_Data::Save... ");
//cout << "Saving threads: nthreads_tot vector is" << endl;
for (int il = 0; il < nlists; ++il) {
diff --git a/src/TBA/Root_Density.cc b/src/TBA/Root_Density.cc
index 7aa1625..68c424c 100644
--- a/src/TBA/Root_Density.cc
+++ b/src/TBA/Root_Density.cc
@@ -19,439 +19,347 @@ using namespace ABACUS;
namespace ABACUS {
-/************************************/
-/*
-struct Root_Density {
- int Npts; // how many points are used to describe each function
- DP lambdamax; // what the largest rapidity is
- Vect_DP lambda; // rapidity vector
- Vect_DP dlambda; // differential element
- Vect_DP value; // the root density itself
- Vect_DP prev_value; // results of previous iteration
- DP diff; // relative differences with previous iteration
- bool value_infty_set; // boolean, true if asymptotic value set
- DP value_infty; // asymptotic value, computed analytically
-
- Root_Density ();
- Root_Density (int Npts_ref, DP lambdamax_ref);
-
- Root_Density& operator= (const Root_Density& RefDensity);
-
- DP Return_Value (DP lambda_ref); // evaluates the function for any argument using linear interpolation
- DP Set_Asymptotics (DP value_infty_ref); // sets value for lambda >= lambdamax
-
- Root_Density Compress_and_Match_Densities (DP comp_factor); // returns a Root_Density with fewer points
-};
-*/
-
-Root_Density::Root_Density ()
- : Npts(1), lambdamax(0.0), lambda(Vect_DP(0.0, Npts)), dlambda(Vect_DP(0.0, Npts)), value(Vect_DP(0.0, Npts)),
- prev_value(Vect_DP(0.0, Npts)), diff(1.0e+6), value_infty_set(false), value_infty(0.0)
-{
-}
-
-Root_Density::Root_Density (int Npts_ref, DP lambdamax_ref)
- : Npts(Npts_ref), lambdamax(lambdamax_ref), lambda(Vect_DP(Npts)), dlambda(Vect_DP(0.0, Npts)), value(Vect_DP(0.0, Npts)),
- prev_value(Vect_DP(0.0, Npts)), diff(1.0e+6), value_infty_set(false), value_infty(0.0)
-{
- for (int i = 0; i < value.size(); ++i) {
- lambda[i] = lambdamax * (-(Npts - 1.0) + 2*i)/Npts;
- dlambda[i] = 2.0 * lambdamax/Npts;
- }
-}
-
-Root_Density& Root_Density::operator= (const Root_Density& RefDensity)
-{
- if (this != &RefDensity) {
- Npts = RefDensity.Npts;
- lambdamax = RefDensity.lambdamax;
- lambda = RefDensity.lambda;
- dlambda = RefDensity.dlambda;
- value = RefDensity.value;
- prev_value = RefDensity.prev_value;
- diff = RefDensity.diff;
- value_infty_set = RefDensity.value_infty_set;
- value_infty = RefDensity.value_infty;
-
- }
- return(*this);
-}
-
-DP Root_Density::Return_Value (DP lambda_ref)
-{
- // This function returns a value for epsilon at any real lambda
- // using simple linear interpolation.
- // Degree 3 polynomical also programmed in, but commented out: no improvement.
-
- DP answer = 0.0;
- if (fabs(lambda_ref) >= fabs(lambda[0])) {
- if (value_infty_set) answer = value_infty;
- else ABACUSerror("Need to set asymptotics of Root_Density !");
+ Root_Density::Root_Density ()
+ : Npts(1), lambdamax(0.0), lambda(Vect_DP(0.0, Npts)), dlambda(Vect_DP(0.0, Npts)), value(Vect_DP(0.0, Npts)),
+ prev_value(Vect_DP(0.0, Npts)), diff(1.0e+6), value_infty_set(false), value_infty(0.0)
+ {
}
- else { // try to find the i such that lambda[i] <= lambda_ref < lambda[i+1]
+ Root_Density::Root_Density (int Npts_ref, DP lambdamax_ref)
+ : Npts(Npts_ref), lambdamax(lambdamax_ref), lambda(Vect_DP(Npts)), dlambda(Vect_DP(0.0, Npts)), value(Vect_DP(0.0, Npts)),
+ prev_value(Vect_DP(0.0, Npts)), diff(1.0e+6), value_infty_set(false), value_infty(0.0)
+ {
+ for (int i = 0; i < value.size(); ++i) {
+ lambda[i] = lambdamax * (-(Npts - 1.0) + 2*i)/Npts;
+ dlambda[i] = 2.0 * lambdamax/Npts;
+ }
+ }
- int index = (Npts - 1)/2;
- int indexstep = (Npts - 1)/4 + 1;
+ Root_Density& Root_Density::operator= (const Root_Density& RefDensity)
+ {
+ if (this != &RefDensity) {
+ Npts = RefDensity.Npts;
+ lambdamax = RefDensity.lambdamax;
+ lambda = RefDensity.lambda;
+ dlambda = RefDensity.dlambda;
+ value = RefDensity.value;
+ prev_value = RefDensity.prev_value;
+ diff = RefDensity.diff;
+ value_infty_set = RefDensity.value_infty_set;
+ value_infty = RefDensity.value_infty;
- while (indexstep >= 1) {
+ }
+ return(*this);
+ }
- if ( // if is "lower": we go up
- lambda_ref >= lambda[index + 1]) {
- index += indexstep;
- }
+ DP Root_Density::Return_Value (DP lambda_ref)
+ {
+ // This function returns a value for epsilon at any real lambda
+ // using simple linear interpolation.
+ // Degree 3 polynomical also programmed in, but commented out: no improvement.
- else if ( // if is "higher" or equal: we go down
- lambda[index] > lambda_ref) {
- index -= indexstep;
- }
-
- index = ABACUS::max(0, index);
- index = ABACUS::min(Npts - 2, index);
-
- if (indexstep == 1) indexstep--;
- else indexstep = (indexstep + 1)/2;
-
- } // while ...
-
- if (index < 0 || index >= Npts || lambda[index] > lambda_ref || lambda[index + 1] < lambda_ref) {
- cout << "Seeking index: " << index << "\t" << lambda[index] << "\t <=? " << lambda_ref << "\t<? " << lambda[index + 1] << endl;
- ABACUSerror("Calculating index wrong in Root_Density::Evaluate.");
+ DP answer = 0.0;
+ if (fabs(lambda_ref) >= fabs(lambda[0])) {
+ if (value_infty_set) answer = value_infty;
+ else ABACUSerror("Need to set asymptotics of Root_Density !");
}
- //if (index < 1 || index > Npts - 3)
- answer = ((value[index] * (lambda[index+1] - lambda_ref)
- + value[index + 1] * (lambda_ref - lambda[index]))/(lambda[index+1] - lambda[index]));
- /*
- else {
- // Better: if possible, fit to polynomial going through 4 closest points
- Vect_DP xa (4);
- Vect_DP ya (4);
- DP dy;
- xa[0] = lambda[index - 1]; xa[1] = lambda[index]; xa[2] = lambda[index + 1]; xa[3] = lambda[index + 2];
- ya[0] = value[index - 1]; ya[1] = value[index]; ya[2] = value[index + 1]; ya[3] = value[index + 2];
- polint (xa, ya, lambda_ref, answer, dy); // sets answer to value at lambda_ref
+ else { // try to find the i such that lambda[i] <= lambda_ref < lambda[i+1]
+
+ int index = (Npts - 1)/2;
+ int indexstep = (Npts - 1)/4 + 1;
+
+ while (indexstep >= 1) {
+
+ if ( // if is "lower": we go up
+ lambda_ref >= lambda[index + 1]) {
+ index += indexstep;
+ }
+
+ else if ( // if is "higher" or equal: we go down
+ lambda[index] > lambda_ref) {
+ index -= indexstep;
+ }
+
+ index = ABACUS::max(0, index);
+ index = ABACUS::min(Npts - 2, index);
+
+ if (indexstep == 1) indexstep--;
+ else indexstep = (indexstep + 1)/2;
+
+ } // while ...
+
+ if (index < 0 || index >= Npts || lambda[index] > lambda_ref || lambda[index + 1] < lambda_ref) {
+ cout << "Seeking index: " << index << "\t" << lambda[index] << "\t <=? " << lambda_ref
+ << "\t<? " << lambda[index + 1] << endl;
+ ABACUSerror("Calculating index wrong in Root_Density::Evaluate.");
+ }
+
+ answer = ((value[index] * (lambda[index+1] - lambda_ref)
+ + value[index + 1] * (lambda_ref - lambda[index]))/(lambda[index+1] - lambda[index]));
}
- */
+
+ return(answer);
}
- return(answer);
-}
-
-void Root_Density::Set_Asymptotics (DP value_infty_ref)
-{
- value_infty = value_infty_ref;
- value_infty_set = true;
-}
-
-Root_Density Root_Density::Compress_and_Match_Densities (DP comp_factor)
-{
- // Returns a 'compressed' version of the density, using 1/comp_factor as many points.
-
- // PROBLEM: this implementation can lead to numerical instabilities.
-
- //Root_Density compressed_density(Npts/comp_factor, lambdamax);
-
- // Rather: use this implementation:
- int Npts_used = int(2.0 * lambdamax/(dlambda[0] * comp_factor));
-
- Root_Density compressed_density(Npts_used, lambdamax);
-
- compressed_density.Set_Asymptotics (value_infty);
-
- for (int i = 0; i < compressed_density.Npts; ++i)
- compressed_density.value[i] = (*this).Return_Value (compressed_density.lambda[i]);
-
- return(compressed_density);
-}
-
-void Root_Density::Save (const char* outfile_Cstr)
-{
- ofstream outfile;
- outfile.open(outfile_Cstr);
- outfile.precision(16);
-
- for (int i = 0; i < Npts; ++i) {
- if (i > 0) outfile << endl;
- outfile << setw(20) << lambda[i] << "\t" << setw(20) << value[i];
+ void Root_Density::Set_Asymptotics (DP value_infty_ref)
+ {
+ value_infty = value_infty_ref;
+ value_infty_set = true;
}
- outfile.close();
-}
+ Root_Density Root_Density::Compress_and_Match_Densities (DP comp_factor)
+ {
+ // Returns a 'compressed' version of the density, using 1/comp_factor as many points.
+ int Npts_used = int(2.0 * lambdamax/(dlambda[0] * comp_factor));
-/************************************/
-/*
-struct Root_Density_Set {
+ Root_Density compressed_density(Npts_used, lambdamax);
- int ntypes;
- Vect<Root_Density> epsilon;
- int Npts_total; // sum of all Npts of epsilon's
- DP diff; // sum of diff's of the epsilon's
+ compressed_density.Set_Asymptotics (value_infty);
- Root_Density_Set ();
- Root_Density_Set (int ntypes_ref, int Npts_ref, DP lambdamax_ref);
- Root_Density_Set (int ntypes_ref, Vect_INT Npts_ref, Vect_DP lambdamax_ref);
+ for (int i = 0; i < compressed_density.Npts; ++i)
+ compressed_density.value[i] = (*this).Return_Value (compressed_density.lambda[i]);
- Root_Density_Set& operator= (const Root_Density_Set& RefSet);
-
- void Insert_new_function (DP asymptotic_value);
- void Extend_limits (Vect<bool> need_to_extend_limit);
- void Insert_new_points (Vect<Vect<bool> > need_new_point_around);
-
- DP Return_Value (int n_ref, DP lambda_ref); // returns a value, no matter what.
-
- Root_Density_Set Return_Compressed_and_Matched_Set (DP comp_factor);
- void Match_Densities (Root_Density_Set& RefSet);
-
- void Save (const char* outfile_Cstr);
-};
-*/
-Root_Density_Set::Root_Density_Set () : ntypes(1), epsilon(Vect<Root_Density> (ntypes)), Npts_total(0), diff(1.0e+6)
-{
-}
-
-Root_Density_Set::Root_Density_Set (int ntypes_ref, int Npts_ref, DP lambdamax_ref)
- : ntypes(ntypes_ref), epsilon(Vect<Root_Density> (ntypes_ref)), Npts_total(ntypes_ref * Npts_ref), diff(1.0e+6)
-{
- for (int n = 0; n < ntypes; ++n) epsilon[n] = Root_Density(Npts_ref, lambdamax_ref);
-}
-
-Root_Density_Set::Root_Density_Set (int ntypes_ref, Vect_INT Npts_ref, Vect_DP lambdamax_ref)
- : ntypes(ntypes_ref), epsilon(Vect<Root_Density> (ntypes_ref)), Npts_total(Npts_ref.sum()), diff(1.0e+6)
-{
- if (Npts_ref.size() != ntypes_ref || lambdamax_ref.size() != ntypes_ref) ABACUSerror("Wrong vector sizes in Root_Density_Set.");
- for (int n = 0; n < ntypes; ++n) epsilon[n] = Root_Density(Npts_ref[n], lambdamax_ref[n]);
-}
-
-Root_Density_Set& Root_Density_Set::operator= (const Root_Density_Set& RefSet)
-{
- if (this != &RefSet) {
- ntypes = RefSet.ntypes;
- epsilon = RefSet.epsilon;
- Npts_total = RefSet.Npts_total;
- diff = RefSet.diff;
+ return(compressed_density);
}
- return(*this);
-}
-void Root_Density_Set::Insert_new_function (DP asymptotic_value)
-{
- // This function extends a set by adding one epsilon_n function on top
+ void Root_Density::Save (const char* outfile_Cstr)
+ {
+ ofstream outfile;
+ outfile.open(outfile_Cstr);
+ outfile.precision(16);
- Root_Density_Set Updated_Set (ntypes + 1, 10, 10.0); // last two parameters are meaningless
- for (int n = 0; n < ntypes; ++n) Updated_Set.epsilon[n] = epsilon[n];
+ for (int i = 0; i < Npts; ++i) {
+ if (i > 0) outfile << endl;
+ outfile << setw(20) << lambda[i] << "\t" << setw(20) << value[i];
+ }
- //Updated_Set.epsilon[ntypes] = Root_Density (epsilon[ntypes - 1].Npts, epsilon[ntypes - 1].lambdamax);
- Updated_Set.epsilon[ntypes] = Root_Density (50, epsilon[ntypes - 1].lambdamax);
- Updated_Set.epsilon[ntypes].Set_Asymptotics (asymptotic_value);
+ outfile.close();
+ }
- for (int i = 0; i < Updated_Set.epsilon[ntypes].Npts; ++i)
- Updated_Set.epsilon[ntypes].value[i] = Updated_Set.epsilon[ntypes].value_infty;
- ntypes = Updated_Set.ntypes;
- epsilon = Updated_Set.epsilon;
- Npts_total+= Updated_Set.epsilon[ntypes - 1].Npts;
-}
+ Root_Density_Set::Root_Density_Set () : ntypes(1), epsilon(Vect<Root_Density> (ntypes)), Npts_total(0), diff(1.0e+6)
+ {
+ }
-void Root_Density_Set::Extend_limits (Vect<bool> need_to_extend_limit)
-{
- // Extend the limits of integration at each level, according to boolean
+ Root_Density_Set::Root_Density_Set (int ntypes_ref, int Npts_ref, DP lambdamax_ref)
+ : ntypes(ntypes_ref), epsilon(Vect<Root_Density> (ntypes_ref)), Npts_total(ntypes_ref * Npts_ref), diff(1.0e+6)
+ {
+ for (int n = 0; n < ntypes; ++n) epsilon[n] = Root_Density(Npts_ref, lambdamax_ref);
+ }
- // The function extends the limits by 10% on both sides, putting the
- // extra values to value_infty.
+ Root_Density_Set::Root_Density_Set (int ntypes_ref, Vect_INT Npts_ref, Vect_DP lambdamax_ref)
+ : ntypes(ntypes_ref), epsilon(Vect<Root_Density> (ntypes_ref)), Npts_total(Npts_ref.sum()), diff(1.0e+6)
+ {
+ if (Npts_ref.size() != ntypes_ref || lambdamax_ref.size() != ntypes_ref)
+ ABACUSerror("Wrong vector sizes in Root_Density_Set.");
+ for (int n = 0; n < ntypes; ++n) epsilon[n] = Root_Density(Npts_ref[n], lambdamax_ref[n]);
+ }
- if (need_to_extend_limit.size() != epsilon.size()) ABACUSerror("Wrong size need_to_extend_limit boolean in Extend_limits.");
+ Root_Density_Set& Root_Density_Set::operator= (const Root_Density_Set& RefSet)
+ {
+ if (this != &RefSet) {
+ ntypes = RefSet.ntypes;
+ epsilon = RefSet.epsilon;
+ Npts_total = RefSet.Npts_total;
+ diff = RefSet.diff;
+ }
+ return(*this);
+ }
- Vect_INT nr_new_points_needed(0, ntypes);
- int total_nr_new_points_added = 0;
- DP dlambda_used = 0.0;
- for (int n = 0; n < ntypes; ++n) {
- if (need_to_extend_limit[n]) {
+ void Root_Density_Set::Insert_new_function (DP asymptotic_value)
+ {
+ // This function extends a set by adding one epsilon_n function on top
+ Root_Density_Set Updated_Set (ntypes + 1, 10, 10.0); // last two parameters are meaningless
+ for (int n = 0; n < ntypes; ++n) Updated_Set.epsilon[n] = epsilon[n];
+
+ Updated_Set.epsilon[ntypes] = Root_Density (50, epsilon[ntypes - 1].lambdamax);
+ Updated_Set.epsilon[ntypes].Set_Asymptotics (asymptotic_value);
+
+ for (int i = 0; i < Updated_Set.epsilon[ntypes].Npts; ++i)
+ Updated_Set.epsilon[ntypes].value[i] = Updated_Set.epsilon[ntypes].value_infty;
+
+ ntypes = Updated_Set.ntypes;
+ epsilon = Updated_Set.epsilon;
+ Npts_total+= Updated_Set.epsilon[ntypes - 1].Npts;
+ }
+
+ void Root_Density_Set::Extend_limits (Vect<bool> need_to_extend_limit)
+ {
+ // Extend the limits of integration at each level, according to boolean
+
+ // The function extends the limits by 10% on both sides, putting the
+ // extra values to value_infty.
+
+ if (need_to_extend_limit.size() != epsilon.size())
+ ABACUSerror("Wrong size need_to_extend_limit boolean in Extend_limits.");
+
+ Vect_INT nr_new_points_needed(0, ntypes);
+ int total_nr_new_points_added = 0;
+ DP dlambda_used = 0.0;
+ for (int n = 0; n < ntypes; ++n) {
+ if (need_to_extend_limit[n]) {
+
+ Root_Density epsilon_n_before_update = epsilon[n];
+
+ // Determine the dlambda to be used:
+ dlambda_used = epsilon[n].dlambda[0];
+
+ // How many new points do we add ? Say 5\% on each side:
+ nr_new_points_needed[n] = ABACUS::max(1, epsilon[n].Npts/20);
+
+ epsilon[n] = Root_Density(epsilon_n_before_update.Npts + 2* nr_new_points_needed[n],
+ epsilon_n_before_update.lambdamax + nr_new_points_needed[n] * dlambda_used);
+ epsilon[n].Set_Asymptotics(epsilon_n_before_update.value_infty);
+
+ for (int i = 0; i < nr_new_points_needed[n]; ++i) {
+ epsilon[n].lambda[i] = epsilon_n_before_update.lambda[0] - (nr_new_points_needed[n] - i) * dlambda_used;
+ epsilon[n].dlambda[i] = dlambda_used;
+ epsilon[n].value[i] = epsilon_n_before_update.value_infty;
+ }
+
+ for (int i = 0; i < epsilon_n_before_update.Npts; ++i) {
+ epsilon[n].lambda[i + nr_new_points_needed[n] ] = epsilon_n_before_update.lambda[i];
+ epsilon[n].dlambda[i + nr_new_points_needed[n] ] = epsilon_n_before_update.dlambda[i];
+ epsilon[n].value[i + nr_new_points_needed[n] ] = epsilon_n_before_update.value[i];
+ }
+
+ for (int i = 0; i < nr_new_points_needed[n]; ++i) {
+ epsilon[n].lambda[i + epsilon_n_before_update.Npts + nr_new_points_needed[n] ]
+ = epsilon_n_before_update.lambda[epsilon_n_before_update.Npts - 1] + (i+1.0) * dlambda_used;
+ epsilon[n].dlambda[i + epsilon_n_before_update.Npts + nr_new_points_needed[n] ] = dlambda_used;
+ epsilon[n].value[i + epsilon_n_before_update.Npts + nr_new_points_needed[n] ] = epsilon_n_before_update.value_infty;
+ }
+
+ total_nr_new_points_added += 2 * nr_new_points_needed[n];
+
+ } // if (need
+ } // for n
+
+ Npts_total += total_nr_new_points_added;
+
+ // Done !
+
+ return;
+
+ }
+
+ void Root_Density_Set::Insert_new_points (Vect<Vect<bool> > need_new_point_around)
+ {
+ // need_new_point_around specifies whether a new point needs to be inserted around existing points.
+
+ // Count the number of new points needed per type:
+ Vect_INT nr_new_points_needed(0, ntypes);
+ int total_nr_new_points_needed = 0;
+ for (int n = 0; n < ntypes; ++n) {
+ if (need_new_point_around[n].size() != epsilon[n].Npts)
+ ABACUSerror("Wrong size need_new_point_around boolean in Insert_new_points.");
+ for (int i = 0; i < epsilon[n].Npts; ++i)
+ if (need_new_point_around[n][i]) nr_new_points_needed[n]++;
+ total_nr_new_points_needed += nr_new_points_needed[n];
+ }
+
+ // Working version using non-equispaced points
+ // Now update all data via interpolation:
+ for (int n = 0; n < ntypes; ++n) {
Root_Density epsilon_n_before_update = epsilon[n];
-
- // Determine the dlambda to be used:
- dlambda_used = epsilon[n].dlambda[0];
-
- // How many new points do we add ? Say 5\% on each side:
- nr_new_points_needed[n] = ABACUS::max(1, epsilon[n].Npts/20);
-
- epsilon[n] = Root_Density(epsilon_n_before_update.Npts + 2* nr_new_points_needed[n], epsilon_n_before_update.lambdamax + nr_new_points_needed[n] * dlambda_used);
+ epsilon[n] = Root_Density(epsilon_n_before_update.Npts + nr_new_points_needed[n], epsilon_n_before_update.lambdamax);
epsilon[n].Set_Asymptotics(epsilon_n_before_update.value_infty);
-
- for (int i = 0; i < nr_new_points_needed[n]; ++i) {
- epsilon[n].lambda[i] = epsilon_n_before_update.lambda[0] - (nr_new_points_needed[n] - i) * dlambda_used;
- epsilon[n].dlambda[i] = dlambda_used;
- epsilon[n].value[i] = epsilon_n_before_update.value_infty;
- }
-
+ int nr_pts_added_n = 0;
for (int i = 0; i < epsilon_n_before_update.Npts; ++i) {
- epsilon[n].lambda[i + nr_new_points_needed[n] ] = epsilon_n_before_update.lambda[i];
- epsilon[n].dlambda[i + nr_new_points_needed[n] ] = epsilon_n_before_update.dlambda[i];
- epsilon[n].value[i + nr_new_points_needed[n] ] = epsilon_n_before_update.value[i];
+ if (!need_new_point_around[n][i]) {
+ epsilon[n].lambda[i + nr_pts_added_n] = epsilon_n_before_update.lambda[i];
+ epsilon[n].dlambda[i + nr_pts_added_n] = epsilon_n_before_update.dlambda[i];
+ epsilon[n].value[i + nr_pts_added_n] = epsilon_n_before_update.value[i];
+ }
+ else if (need_new_point_around[n][i]) {
+ epsilon[n].lambda[i + nr_pts_added_n] = epsilon_n_before_update.lambda[i] - 0.25 * epsilon_n_before_update.dlambda[i];
+ epsilon[n].dlambda[i + nr_pts_added_n] = 0.5 * epsilon_n_before_update.dlambda[i];
+ epsilon[n].value[i + nr_pts_added_n] = epsilon_n_before_update.Return_Value(epsilon[n].lambda[i + nr_pts_added_n]);
+ nr_pts_added_n++;
+ epsilon[n].lambda[i + nr_pts_added_n] = epsilon_n_before_update.lambda[i] + 0.25 * epsilon_n_before_update.dlambda[i];
+ epsilon[n].dlambda[i + nr_pts_added_n] = 0.5 * epsilon_n_before_update.dlambda[i];
+ epsilon[n].value[i + nr_pts_added_n] = epsilon_n_before_update.Return_Value(epsilon[n].lambda[i + nr_pts_added_n]);
+ }
+ }
+ if (nr_pts_added_n != nr_new_points_needed[n]) {
+ cout << nr_pts_added_n << "\t" << nr_new_points_needed[n] << endl;
+ ABACUSerror("Wrong counting of new points in Insert_new_points.");
}
- for (int i = 0; i < nr_new_points_needed[n]; ++i) {
- epsilon[n].lambda[i + epsilon_n_before_update.Npts + nr_new_points_needed[n] ]
- = epsilon_n_before_update.lambda[epsilon_n_before_update.Npts - 1] + (i+1.0) * dlambda_used;
- epsilon[n].dlambda[i + epsilon_n_before_update.Npts + nr_new_points_needed[n] ] = dlambda_used;
- epsilon[n].value[i + epsilon_n_before_update.Npts + nr_new_points_needed[n] ] = epsilon_n_before_update.value_infty;
- }
+ } // for n
- total_nr_new_points_added += 2 * nr_new_points_needed[n];
+ Npts_total += total_nr_new_points_needed;
- //cout << "Extending limits at level " << n << " with " << nr_new_points_needed[n] << " points on each side to " << epsilon[n].lambdamax << endl;
+ // Done !
- } // if (need
- } // for n
-
- Npts_total += total_nr_new_points_added;
-
- // Done !
-
- return;
-
-}
-
-void Root_Density_Set::Insert_new_points (Vect<Vect<bool> > need_new_point_around)
-{
- // need_new_point_around specifies whether a new point needs to be inserted around existing points.
-
- // Count the number of new points needed per type:
- Vect_INT nr_new_points_needed(0, ntypes);
- int total_nr_new_points_needed = 0;
- for (int n = 0; n < ntypes; ++n) {
- if (need_new_point_around[n].size() != epsilon[n].Npts) ABACUSerror("Wrong size need_new_point_around boolean in Insert_new_points.");
- for (int i = 0; i < epsilon[n].Npts; ++i)
- if (need_new_point_around[n][i]) nr_new_points_needed[n]++;
- total_nr_new_points_needed += nr_new_points_needed[n];
+ return;
}
- /*
- // Simplistic version: always keep equidistant points
- for (int n = 0; n < ntypes; ++n) {
- Root_Density epsilon_n_before_update = epsilon[n];
- epsilon[n] = Root_Density(epsilon_n_before_update.Npts + nr_new_points_needed[n], epsilon_n_before_update.lambdamax);
- epsilon[n].Set_Asymptotics(epsilon_n_before_update.value_infty);
- for (int i = 0; i < epsilon[n].Npts; ++i)
- epsilon[n].value[i] = epsilon_n_before_update.Return_Value(epsilon[n].lambda[i]);
- }
- */
- // Working version using non-equispaced points
- // Now update all data via interpolation:
- for (int n = 0; n < ntypes; ++n) {
- Root_Density epsilon_n_before_update = epsilon[n];
- epsilon[n] = Root_Density(epsilon_n_before_update.Npts + nr_new_points_needed[n], epsilon_n_before_update.lambdamax);
- epsilon[n].Set_Asymptotics(epsilon_n_before_update.value_infty);
- //cout << "Check: " << epsilon[n].Npts << " " << epsilon_n_before_update.Npts << endl;
- int nr_pts_added_n = 0;
- for (int i = 0; i < epsilon_n_before_update.Npts; ++i) {
- if (!need_new_point_around[n][i]) {
- epsilon[n].lambda[i + nr_pts_added_n] = epsilon_n_before_update.lambda[i];
- epsilon[n].dlambda[i + nr_pts_added_n] = epsilon_n_before_update.dlambda[i];
- epsilon[n].value[i + nr_pts_added_n] = epsilon_n_before_update.value[i];
- }
- else if (need_new_point_around[n][i]) {
- epsilon[n].lambda[i + nr_pts_added_n] = epsilon_n_before_update.lambda[i] - 0.25 * epsilon_n_before_update.dlambda[i];
- epsilon[n].dlambda[i + nr_pts_added_n] = 0.5 * epsilon_n_before_update.dlambda[i];
- epsilon[n].value[i + nr_pts_added_n] = epsilon_n_before_update.Return_Value(epsilon[n].lambda[i + nr_pts_added_n]);
- nr_pts_added_n++;
- epsilon[n].lambda[i + nr_pts_added_n] = epsilon_n_before_update.lambda[i] + 0.25 * epsilon_n_before_update.dlambda[i];
- epsilon[n].dlambda[i + nr_pts_added_n] = 0.5 * epsilon_n_before_update.dlambda[i];
- epsilon[n].value[i + nr_pts_added_n] = epsilon_n_before_update.Return_Value(epsilon[n].lambda[i + nr_pts_added_n]);
- }
- }
- if (nr_pts_added_n != nr_new_points_needed[n]) {
- cout << nr_pts_added_n << "\t" << nr_new_points_needed[n] << endl;
- ABACUSerror("Wrong counting of new points in Insert_new_points.");
+ DP Root_Density_Set::Return_Value (int n_ref, DP lambda_ref)
+ {
+ // Returns a value, no matter what !
+
+ if (n_ref < ntypes) return(epsilon[n_ref].Return_Value(lambda_ref));
+
+ else // assume asymptotic form of epsilon, proportional to n
+ return(epsilon[ntypes - 1].Return_Value(lambda_ref) * n_ref/(ntypes - 1.0));
+
+ }
+
+ Root_Density_Set Root_Density_Set::Return_Compressed_and_Matched_Set (DP comp_factor)
+ {
+ // Returns a set with 1/comp_factor as many points at each level
+
+ if (comp_factor >= 2.0)
+ ABACUSerror("Compression factor too large in Return_Compressed_and_Matched_Set, numerical instability will occur.");
+
+ Vect_INT nrpts_comp (ntypes);
+ Vect_DP lambdamax_comp (ntypes);
+ for (int n = 0; n < ntypes; ++n) {
+ nrpts_comp[n] = int(2.0 * epsilon[n].lambdamax/(epsilon[n].dlambda[0] * comp_factor));
+ lambdamax_comp[n] = epsilon[n].lambdamax;
}
- // Check:
- //for (int i = 0; i < epsilon[n].Npts - 1; ++i)
- //if (fabs(epsilon[n].lambda[i] + 0.5 *(epsilon[n].dlambda[i] + epsilon[n].dlambda[i+1]) - epsilon[n].lambda[i+1]) > 1.0e-13)
- //{
- // cout << "Error at level " << n << "\ti " << i << "\t" << epsilon[n].lambda[i] << "\t" << epsilon[n].dlambda[i]
- // << "\t" << epsilon[n].lambda[i+1] << "\t" << epsilon[n].dlambda[i+1]
- // << "\t" << epsilon[n].lambda[i] + 0.5 *(epsilon[n].dlambda[i] + epsilon[n].dlambda[i+1]) - epsilon[n].lambda[i+1] << endl;
- // ABACUSerror("...");
- //}
+ Root_Density_Set Compressed_and_Matched_Set (ntypes, nrpts_comp, lambdamax_comp);
- } // for n
+ for (int n = 0; n < ntypes; ++n)
+ Compressed_and_Matched_Set.epsilon[n] = (*this).epsilon[n].Compress_and_Match_Densities (comp_factor);
-
- //cout << "need_new_pt_above " << need_new_point_above[0] << endl << endl;
- //cout << "epsilon[0].lambda = " << epsilon[0].lambda << endl << endl;
- //cout << "epsilon[0].dlambda = " << epsilon[0].dlambda << endl << endl;
- //cout << "epsilon[0].value = " << epsilon[0].value << endl << endl;
-
- Npts_total += total_nr_new_points_needed;
-
- // Done !
-
- return;
-}
-
-DP Root_Density_Set::Return_Value (int n_ref, DP lambda_ref)
-{
- // Returns a value, no matter what !
-
- if (n_ref < ntypes) return(epsilon[n_ref].Return_Value(lambda_ref));
-
- else // assume asymptotic form of epsilon, proportional to n
- return(epsilon[ntypes - 1].Return_Value(lambda_ref) * n_ref/(ntypes - 1.0));
-
-}
-
-Root_Density_Set Root_Density_Set::Return_Compressed_and_Matched_Set (DP comp_factor)
-{ // Returns a set with 1/comp_factor as many points at each level
-
- if (comp_factor >= 2.0)
- ABACUSerror("Compression factor too large in Return_Compressed_and_Matched_Set, numerical instability will occur.");
-
- Vect_INT nrpts_comp (ntypes);
- Vect_DP lambdamax_comp (ntypes);
- for (int n = 0; n < ntypes; ++n) {
- nrpts_comp[n] = int(2.0 * epsilon[n].lambdamax/(epsilon[n].dlambda[0] * comp_factor));
- lambdamax_comp[n] = epsilon[n].lambdamax;
+ return(Compressed_and_Matched_Set);
}
- Root_Density_Set Compressed_and_Matched_Set (ntypes, nrpts_comp, lambdamax_comp);
+ void Root_Density_Set::Match_Densities (Root_Density_Set& RefSet)
+ {
+ // matched densities to those in RefSet
- for (int n = 0; n < ntypes; ++n)
- Compressed_and_Matched_Set.epsilon[n] = (*this).epsilon[n].Compress_and_Match_Densities (comp_factor);
-
- return(Compressed_and_Matched_Set);
-}
-
-void Root_Density_Set::Match_Densities (Root_Density_Set& RefSet)
-{ // matched densities to those in RefSet
-
- for (int n = 0; n < ntypes; ++n)
- for (int i = 0; i < epsilon[n].Npts; ++i)
- epsilon[n].value[i] = RefSet.epsilon[n].Return_Value(epsilon[n].lambda[i]);
-}
-
-void Root_Density_Set::Save (const char* outfile_Cstr)
-{
- ofstream outfile;
- outfile.open(outfile_Cstr);
- outfile.precision(16);
-
- // Determine what the maximal nr of pts is:
- int Npts_n_max = 0;
- for (int n = 0; n < ntypes; ++n) Npts_n_max = ABACUS::max(Npts_n_max, epsilon[n].Npts);
-
- for (int i = 0; i < Npts_n_max; ++i) {
- if (i > 0) outfile << endl;
- for (int n = 0; n < ntypes; ++n) (i < epsilon[n].Npts) ?
- (outfile << epsilon[n].lambda[i] << "\t" << epsilon[n].value[i] << "\t")
- : (outfile << 0 << "\t" << 0 << "\t");
+ for (int n = 0; n < ntypes; ++n)
+ for (int i = 0; i < epsilon[n].Npts; ++i)
+ epsilon[n].value[i] = RefSet.epsilon[n].Return_Value(epsilon[n].lambda[i]);
}
- outfile.close();
-}
+ void Root_Density_Set::Save (const char* outfile_Cstr)
+ {
+ ofstream outfile;
+ outfile.open(outfile_Cstr);
+ outfile.precision(16);
+
+ // Determine what the maximal nr of pts is:
+ int Npts_n_max = 0;
+ for (int n = 0; n < ntypes; ++n) Npts_n_max = ABACUS::max(Npts_n_max, epsilon[n].Npts);
+
+ for (int i = 0; i < Npts_n_max; ++i) {
+ if (i > 0) outfile << endl;
+ for (int n = 0; n < ntypes; ++n) (i < epsilon[n].Npts) ?
+ (outfile << epsilon[n].lambda[i] << "\t" << epsilon[n].value[i] << "\t")
+ : (outfile << 0 << "\t" << 0 << "\t");
+ }
+
+ outfile.close();
+ }
} // namespace ABACUS
diff --git a/src/TBA/TBA_2CBG.cc b/src/TBA/TBA_2CBG.cc
index 09f743a..4aaf64e 100644
--- a/src/TBA/TBA_2CBG.cc
+++ b/src/TBA/TBA_2CBG.cc
@@ -20,1718 +20,1112 @@ using namespace ABACUS;
namespace ABACUS {
-/********************* 2CBG specific *******************/
+ /********************* 2CBG specific *******************/
-DP Asymptotic_2CBG_epsilon (int n, DP Omega, DP kBT)
-{
- return(2.0 * Omega * n + kBT * log(pow((1.0 - exp(-2.0 * (n + 1.0) * Omega/kBT))
- /(1.0 - exp(-2.0 * Omega/kBT)), 2.0) - exp(-2.0 * n * Omega/kBT)));
-}
-
-void Set_2CBG_Asymptotics (Root_Density_Set& TBA_Set, DP mu, DP Omega, DP kBT)
-{
- //DP epsilon_infty = 0.0;
- TBA_Set.epsilon[0].Set_Asymptotics (pow(TBA_Set.epsilon[0].lambdamax, 2.0) - mu - Omega);
- for (int n = 1; n < TBA_Set.ntypes; ++n) {
- //epsilon_infty = 2.0 * Omega * n + kBT *
- //log(pow((1.0 - exp(-2.0 * (n + 1.0) * Omega/kBT))/(1.0 - exp(-2.0 * Omega/kBT)), 2.0) - exp(-2.0 * n * Omega/kBT));
- //TBA_Set.epsilon[n].Set_Asymptotics (epsilon_infty);
- TBA_Set.epsilon[n].Set_Asymptotics (Asymptotic_2CBG_epsilon(n, Omega, kBT));
- //cout << "Set asymptotics of " << n << " to " << setprecision(16) << TBA_Set.epsilon[n].value_infty
- // << "\t" << 2.0 * Omega * n + 2.0 * kBT * log((1.0 - exp(-2.0 * (n + 1) * Omega/kBT))/(1.0 - exp(-2.0 * Omega/kBT))) - TBA_Set.epsilon[n].value_infty << endl;
+ DP Asymptotic_2CBG_epsilon (int n, DP Omega, DP kBT)
+ {
+ return(2.0 * Omega * n + kBT * log(pow((1.0 - exp(-2.0 * (n + 1.0) * Omega/kBT))
+ /(1.0 - exp(-2.0 * Omega/kBT)), 2.0) - exp(-2.0 * n * Omega/kBT)));
}
-}
-void Set_2CBG_deps_dchempot_Asymptotics (int option, const Root_Density_Set& Set, Root_Density_Set& DSet, DP mu, DP Omega, DP kBT)
-{
- // option == 0: deps/dmu
- // option == 1: deps/dOmega
-
- //DSet.epsilon[0].Set_Asymptotics (-1.0);
- DP zeroasymptote = -1.0;
- DP em2OoT = exp(-2.0 * Omega/kBT);
- for (int n = 1; n < DSet.ntypes; ++n) {
- if (option == 0) DSet.epsilon[n].Set_Asymptotics (0.0);
- else if (option == 1)
- DSet.epsilon[n].Set_Asymptotics (2.0 * (1.0 - pow(em2OoT, n+1.0))
- * (n * (1.0 - pow(em2OoT, n+2.0)) - (n + 2.0) * em2OoT * (1.0 - pow(em2OoT, DP(n))))
- /((1.0 - em2OoT) * (1.0 - pow(em2OoT, DP(n))) * (1.0 - pow(em2OoT, n + 2.0))));
- //cout << "Set asymptotics for option " << option << " at level " << n << " to " << DSet.epsilon[n].value_infty << endl;
- zeroasymptote += DSet.epsilon[n].value_infty * exp(-Set.epsilon[n].value_infty/kBT)/(1.0 + exp(-Set.epsilon[n].value_infty/kBT));
- }
- // For n > nmax sum in RHS of BE for epsilon, assuming epsilon_n = epsilon_n^\infty in those cases:
- // Remember: nmax in notes is Set.ntypes - 1.
- zeroasymptote -= option == 0 ? 0.0 : 2.0 * ((Set.ntypes + 1.0) * exp(-2.0 * (Set.ntypes + 1.0) * Omega/kBT)/(1.0 - exp(-2.0 * (Set.ntypes + 1.0) * Omega/kBT))
- - Set.ntypes * exp(-2.0 * Set.ntypes * Omega/kBT)/(1.0 - exp(-2.0 * Set.ntypes * Omega/kBT)));
-
- //cout << "Set asymptotics for option " << option << " at level 0 to " << zeroasymptote << endl;
-
- DSet.epsilon[0].Set_Asymptotics (zeroasymptote);
-
- return;
-}
-
-void Initiate_2CBG_TBA_Functions (Root_Density_Set& TBA_Set, DP mu, DP Omega)
-{
- for (int i = 0; i < TBA_Set.epsilon[0].Npts; ++i) {
- TBA_Set.epsilon[0].value[i] = TBA_Set.epsilon[0].lambda[i] * TBA_Set.epsilon[0].lambda[i] - mu - Omega;
- TBA_Set.epsilon[0].prev_value[i] = TBA_Set.epsilon[0].value[i];
- }
- for (int n = 1; n < TBA_Set.ntypes; ++n) {
- for (int i = 0; i < TBA_Set.epsilon[n].Npts; ++i)
- TBA_Set.epsilon[n].value[i] = TBA_Set.epsilon[n].value_infty;
- }
-}
-
-void Initiate_2CBG_deps_dchempot_Functions (Root_Density_Set& DSet)
-{
- for (int n = 0; n < DSet.ntypes; ++n) {
- for (int i = 0; i < DSet.epsilon[n].Npts; ++i)
- DSet.epsilon[n].value[i] = DSet.epsilon[n].value_infty;
- }
-}
-
-void Iterate_2CBG_TBAE (Root_Density_Set& Set, Vect<Vect<Vect_DP> >& a_n_dlambda, Vect<Vect<Vect_DP> >& fmin_dlambda,
- Vect<Vect<Vect_DP> >& fplus_dlambda, DP c_int, DP mu, DP Omega, DP kBT)
-{
- // Produces a new Root_Density_Set from a previous iteration.
- // Does NOT add types or change Npts, lambdamax values.
-
- //DP oneoverc = 1.0/c_int;
- //DP twoovernc = 2.0/c_int;
-
- // First define some useful functions:
- Vect<Vect_DP> Tln1plusemineps(Set.ntypes);
- Vect_DP Tln1pluseminepsinfty(Set.ntypes);
-
- for (int n = 0; n < Set.ntypes; ++n) {
-
- Tln1plusemineps[n] = Vect_DP (0.0, Set.epsilon[n].Npts);
-
- for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
- Tln1plusemineps[n][i] = Set.epsilon[n].value[i] > 0.0 ?
- kBT * (Set.epsilon[n].value[i] < 24.0 * kBT ? log(1.0 + exp(-Set.epsilon[n].value[i]/kBT)) : exp(-Set.epsilon[n].value[i]/kBT))
- :
- -Set.epsilon[n].value[i] + kBT * (-Set.epsilon[n].value[i] < 24.0 * kBT ? log (1.0 + exp(Set.epsilon[n].value[i]/kBT)) : exp(Set.epsilon[n].value[i]/kBT));
- // Keep previous rapidities:
- Set.epsilon[n].prev_value[i] = Set.epsilon[n].value[i];
+ void Set_2CBG_Asymptotics (Root_Density_Set& TBA_Set, DP mu, DP Omega, DP kBT)
+ {
+ TBA_Set.epsilon[0].Set_Asymptotics (pow(TBA_Set.epsilon[0].lambdamax, 2.0) - mu - Omega);
+ for (int n = 1; n < TBA_Set.ntypes; ++n) {
+ TBA_Set.epsilon[n].Set_Asymptotics (Asymptotic_2CBG_epsilon(n, Omega, kBT));
}
- Tln1pluseminepsinfty[n] = kBT * (Set.epsilon[n].value_infty < 24.0 * kBT ? log(1.0 + exp(-Set.epsilon[n].value_infty/kBT)) : exp(-Set.epsilon[n].value_infty/kBT));
- //Tln1pluseminepsinfty[n] = kBT * log(1.0 + exp(-Set.epsilon[n].value_infty/kBT));
- //cout << "Check Tln1pluseminepsinfty: n " << n << " " << Tln1pluseminepsinfty[n] << " " << -kBT * log(1.0 - pow(sinh(Omega/kBT)/sinh((n + 1) * Omega/kBT), 2.0)) << endl;
}
- // Now do the necessary convolutions for epsilon == epsilon[0].
- // For each value of lambda, do the convolutions:
- // Careful: the lambda's used for lambda (index i) are those of epsilon[0], the lambda' (index j) are for epsilon[n] !!
- Vect<Vect_DP> a_n_Tln_conv(Set.ntypes);
- for (int n = 0; n < Set.ntypes; ++n) {
- a_n_Tln_conv[n] = Vect_DP (0.0, Set.epsilon[0].Npts);
- Vect_DP f(0.0, Set.epsilon[n].Npts);
+ void Set_2CBG_deps_dchempot_Asymptotics (int option, const Root_Density_Set& Set, Root_Density_Set& DSet,
+ DP mu, DP Omega, DP kBT)
+ {
+ // option == 0: deps/dmu
+ // option == 1: deps/dOmega
- for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
- a_n_Tln_conv[n][i] = 0.0;
+ DP zeroasymptote = -1.0;
+ DP em2OoT = exp(-2.0 * Omega/kBT);
+ for (int n = 1; n < DSet.ntypes; ++n) {
+ if (option == 0) DSet.epsilon[n].Set_Asymptotics (0.0);
+ else if (option == 1)
+ DSet.epsilon[n].Set_Asymptotics (2.0 * (1.0 - pow(em2OoT, n+1.0))
+ * (n * (1.0 - pow(em2OoT, n+2.0)) - (n + 2.0) * em2OoT * (1.0 - pow(em2OoT, DP(n))))
+ /((1.0 - em2OoT) * (1.0 - pow(em2OoT, DP(n))) * (1.0 - pow(em2OoT, n + 2.0))));
+ zeroasymptote += DSet.epsilon[n].value_infty
+ * exp(-Set.epsilon[n].value_infty/kBT)/(1.0 + exp(-Set.epsilon[n].value_infty/kBT));
+ }
+ // For n > nmax sum in RHS of BE for epsilon, assuming epsilon_n = epsilon_n^\infty in those cases:
+ // Remember: nmax in notes is Set.ntypes - 1.
+ zeroasymptote -= option == 0 ? 0.0
+ : 2.0 * ((Set.ntypes + 1.0) * exp(-2.0 * (Set.ntypes + 1.0) * Omega/kBT)
+ /(1.0 - exp(-2.0 * (Set.ntypes + 1.0) * Omega/kBT))
+ - Set.ntypes * exp(-2.0 * Set.ntypes * Omega/kBT)/(1.0 - exp(-2.0 * Set.ntypes * Omega/kBT)));
- for (int j = 0; j < Set.epsilon[n].Npts; ++j) a_n_Tln_conv[n][i] += Tln1plusemineps[n][j] * a_n_dlambda[i][n][j];
- // Add alpha curvature terms: VERY COSTLY
- /*
- for (int j = 1; j < Set.epsilon[n].Npts - 1; ++j)
- a_n_Tln_conv[n][i] += (1.0/12.0) * pow(Set.epsilon[n].dlambda[j], 3.0)
- * ((Tln1plusemineps[n][j+1] * a_n_dlambda[i][n][j+1] - Tln1plusemineps[n][j] * a_n_dlambda[i][n][j])/(Set.epsilon[n].lambda[j+1] - Set.epsilon[n].lambda[j])
- - (Tln1plusemineps[n][j] * a_n_dlambda[i][n][j] - Tln1plusemineps[n][j-1] * a_n_dlambda[i][n][j-1])/(Set.epsilon[n].lambda[j] - Set.epsilon[n].lambda[j-1]))
+ DSet.epsilon[0].Set_Asymptotics (zeroasymptote);
+
+ return;
+ }
+
+ void Initiate_2CBG_TBA_Functions (Root_Density_Set& TBA_Set, DP mu, DP Omega)
+ {
+ for (int i = 0; i < TBA_Set.epsilon[0].Npts; ++i) {
+ TBA_Set.epsilon[0].value[i] = TBA_Set.epsilon[0].lambda[i] * TBA_Set.epsilon[0].lambda[i] - mu - Omega;
+ TBA_Set.epsilon[0].prev_value[i] = TBA_Set.epsilon[0].value[i];
+ }
+ for (int n = 1; n < TBA_Set.ntypes; ++n) {
+ for (int i = 0; i < TBA_Set.epsilon[n].Npts; ++i)
+ TBA_Set.epsilon[n].value[i] = TBA_Set.epsilon[n].value_infty;
+ }
+ }
+
+ void Initiate_2CBG_deps_dchempot_Functions (Root_Density_Set& DSet)
+ {
+ for (int n = 0; n < DSet.ntypes; ++n) {
+ for (int i = 0; i < DSet.epsilon[n].Npts; ++i)
+ DSet.epsilon[n].value[i] = DSet.epsilon[n].value_infty;
+ }
+ }
+
+ void Iterate_2CBG_TBAE (Root_Density_Set& Set, Vect<Vect<Vect_DP> >& a_n_dlambda, Vect<Vect<Vect_DP> >& fmin_dlambda,
+ Vect<Vect<Vect_DP> >& fplus_dlambda, DP c_int, DP mu, DP Omega, DP kBT)
+ {
+ // Produces a new Root_Density_Set from a previous iteration.
+ // Does NOT add types or change Npts, lambdamax values.
+
+ // First define some useful functions:
+ Vect<Vect_DP> Tln1plusemineps(Set.ntypes);
+ Vect_DP Tln1pluseminepsinfty(Set.ntypes);
+
+ for (int n = 0; n < Set.ntypes; ++n) {
+
+ Tln1plusemineps[n] = Vect_DP (0.0, Set.epsilon[n].Npts);
+
+ for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
+ Tln1plusemineps[n][i] = Set.epsilon[n].value[i] > 0.0 ?
+ kBT * (Set.epsilon[n].value[i] < 24.0 * kBT ? log(1.0 + exp(-Set.epsilon[n].value[i]/kBT))
+ : exp(-Set.epsilon[n].value[i]/kBT))
+ :
+ -Set.epsilon[n].value[i] + kBT * (-Set.epsilon[n].value[i] < 24.0 * kBT
+ ? log (1.0 + exp(Set.epsilon[n].value[i]/kBT)) : exp(Set.epsilon[n].value[i]/kBT));
+ // Keep previous rapidities:
+ Set.epsilon[n].prev_value[i] = Set.epsilon[n].value[i];
+ }
+ Tln1pluseminepsinfty[n] = kBT * (Set.epsilon[n].value_infty < 24.0 * kBT
+ ? log(1.0 + exp(-Set.epsilon[n].value_infty/kBT)) : exp(-Set.epsilon[n].value_infty/kBT));
+ }
+
+ // Now do the necessary convolutions for epsilon == epsilon[0].
+ // For each value of lambda, do the convolutions:
+ // Careful: the lambda's used for lambda (index i) are those of epsilon[0], the lambda' (index j) are for epsilon[n] !!
+ Vect<Vect_DP> a_n_Tln_conv(Set.ntypes);
+ for (int n = 0; n < Set.ntypes; ++n) {
+ a_n_Tln_conv[n] = Vect_DP (0.0, Set.epsilon[0].Npts);
+ Vect_DP f(0.0, Set.epsilon[n].Npts);
+
+ for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
+ a_n_Tln_conv[n][i] = 0.0;
+
+ for (int j = 0; j < Set.epsilon[n].Npts; ++j) a_n_Tln_conv[n][i] += Tln1plusemineps[n][j] * a_n_dlambda[i][n][j];
+ // Add alpha curvature terms: VERY COSTLY, remove for now
+ /*
+ for (int j = 1; j < Set.epsilon[n].Npts - 1; ++j)
+ a_n_Tln_conv[n][i] += (1.0/12.0) * pow(Set.epsilon[n].dlambda[j], 3.0)
+ * ((Tln1plusemineps[n][j+1] * a_n_dlambda[i][n][j+1]
+ - Tln1plusemineps[n][j] * a_n_dlambda[i][n][j])/(Set.epsilon[n].lambda[j+1] - Set.epsilon[n].lambda[j])
+ - (Tln1plusemineps[n][j] * a_n_dlambda[i][n][j]
+ - Tln1plusemineps[n][j-1] * a_n_dlambda[i][n][j-1])/(Set.epsilon[n].lambda[j] - Set.epsilon[n].lambda[j-1]))
/(Set.epsilon[n].lambda[j+1] - Set.epsilon[n].lambda[j-1]);
- */
- } // for (int i ...
+ */
+ } // for (int i ...
- } // for (int n... We now have all the a_n * Tln... at our disposal.
+ } // for (int n... We now have all the a_n * Tln... at our disposal.
- // For n > nmax sum in RHS of BE for epsilon, assuming epsilon_n = epsilon_n^\infty in those cases:
- // Remember: nmax = Set.ntypes - 1
- DP Smaxsum = kBT * log((1.0 - exp(-2.0 * (Set.ntypes + 1.0) * Omega/kBT))/(1.0 - exp(-2.0 * Set.ntypes * Omega/kBT)));
- /*
- // Check of convolutions, for lambda around 0:
- Vect_DP a_n_Tln_conv_0_integ (0.0, Set.ntypes);
- Vect_DP integ_target(0.0, Set.ntypes);
- //for (int n = 1; n < Set.ntypes; ++n) {
- for (int n = Set.ntypes - 1; n < Set.ntypes; ++n) {
- for (int j = 0; j < Set.epsilon[n].Npts; ++j) a_n_Tln_conv_0_integ[n] += Tln1plusemineps[n][j] * a_n_dlambda[Set.epsilon[0].Npts/2][n][j];
- // Add asymptotic parts: not necessary
- a_n_Tln_conv_0_integ[n] += Tln1pluseminepsinfty[n]
- * (1.0 - (atan((Set.epsilon[n].lambdamax - Set.epsilon[0].lambda[Set.epsilon[0].Npts/2])/(0.5 * n * c_int))
- + atan((Set.epsilon[n].lambdamax + Set.epsilon[0].lambda[Set.epsilon[0].Npts/2])/(0.5 * n * c_int)))/PI);
- // Prediction based on value_infty:
- integ_target[n] = -kBT * log(1.0 - pow(sinh(Omega/kBT)/sinh((n + 1.0) * Omega/kBT), 2.0));
- integ_target[n] = -kBT * log(1.0 - pow((1.0 - exp(-2.0*Omega/kBT))/(1.0 - exp(-2.0*(n + 1.0)*Omega/kBT)), 2.0) * exp(-2.0 * n * Omega/kBT));
- cout << n << " " << Set.epsilon[n].value[0] << " " << Set.epsilon[n].value_infty << " " << " " << Set.epsilon[n].value[Set.epsilon[n].Npts/2]
- << " " << Tln1plusemineps[n][0] << " " << Tln1plusemineps[n][Set.epsilon[n].Npts/2] << " " << Tln1pluseminepsinfty[n]
- << " " << a_n_Tln_conv_0_integ[n] << " " << integ_target[n] << "\t";
- }
- cout << endl;
- //ABACUSerror("Stop...");
- */
- // Reconstruct the epsilon[0] function:
- for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
- Set.epsilon[0].value[i] = pow(Set.epsilon[0].lambda[i], 2.0) - mu - Omega;
+ // For n > nmax sum in RHS of BE for epsilon, assuming epsilon_n = epsilon_n^\infty in those cases:
+ // Remember: nmax = Set.ntypes - 1
+ DP Smaxsum = kBT * log((1.0 - exp(-2.0 * (Set.ntypes + 1.0) * Omega/kBT))/(1.0 - exp(-2.0 * Set.ntypes * Omega/kBT)));
- // Add the convolutions:
- for (int n = 0; n < Set.ntypes; ++n)
- //if (n <= 1) // REMOVE
+ // Reconstruct the epsilon[0] function:
+ for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
+ Set.epsilon[0].value[i] = pow(Set.epsilon[0].lambda[i], 2.0) - mu - Omega;
+
+ // Add the convolutions:
+ for (int n = 0; n < Set.ntypes; ++n)
Set.epsilon[0].value[i] -= a_n_Tln_conv[n][i];
- // Add the asymptotic parts of convolutions:
- for (int n = 1; n < Set.ntypes; ++n)
- //if (n <= 1) // REMOVE
- Set.epsilon[0].value[i] -= Tln1pluseminepsinfty[n]
- * (1.0 - (atan((Set.epsilon[n].lambdamax - Set.epsilon[0].lambda[i])/(0.5 * n * c_int))
- + atan((Set.epsilon[n].lambdamax + Set.epsilon[0].lambda[i])/(0.5 * n * c_int)))/PI);
+ // Add the asymptotic parts of convolutions:
+ for (int n = 1; n < Set.ntypes; ++n)
+ Set.epsilon[0].value[i] -= Tln1pluseminepsinfty[n]
+ * (1.0 - (atan((Set.epsilon[n].lambdamax - Set.epsilon[0].lambda[i])/(0.5 * n * c_int))
+ + atan((Set.epsilon[n].lambdamax + Set.epsilon[0].lambda[i])/(0.5 * n * c_int)))/PI);
- // Add the leftover summation for species n > nmax, assuming epsilon_n = epsilon_n^\infty in those cases:
- Set.epsilon[0].value[i] -= Smaxsum;
+ // Add the leftover summation for species n > nmax, assuming epsilon_n = epsilon_n^\infty in those cases:
+ Set.epsilon[0].value[i] -= Smaxsum;
- //cout << "i " << i << "\tlambda " << Set.epsilon[0].lambda[i] << "\te[0][i] " << Set.epsilon[0].value[i] << "\tprev " << Set.epsilon[0].prev_value[i]
- // << "\tlambda^2 " << pow(Set.epsilon[0].lambda[i], 2.0) << "\ta_n_Tln_conv[0] " << a_n_Tln_conv[0][i] << "\ta_n_Tln_conv[1] " << a_n_Tln_conv[1][i]
- // << endl;
- //cout << a_n_dlambda[i][1] << endl << endl;
+ // Include some damping:
+ Set.epsilon[0].value[i] = 0.1 * Set.epsilon[0].prev_value[i] + 0.9 * Set.epsilon[0].value[i];
+ // No need to force boundaries here, epsilon[0] is inherently stable.
+ }
+ // epsilon[0] is now fully iterated.
- // Include some damping:
- Set.epsilon[0].value[i] = 0.1 * Set.epsilon[0].prev_value[i] + 0.9 * Set.epsilon[0].value[i];
- // No need to force boundaries here, epsilon[0] is inherently stable.
+
+ // Now do the remaining epsilons:
+
+ for (int n = 1; n < Set.ntypes; ++n) {
+
+ Vect_DP f_Tln_conv_min (0.0, Set.epsilon[n].Npts); // 'down' convolution
+ Vect_DP f_Tln_conv_plus (0.0, Set.epsilon[n].Npts); // 'up' convolution
+
+ Vect_DP fmin(0.0, Set.epsilon[n-1].Npts);
+ Vect_DP fplus(0.0, Set.epsilon[ABACUS::min(n+1, Set.ntypes - 1)].Npts);
+
+ for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
+ f_Tln_conv_min[i] = 0.0;
+ f_Tln_conv_plus[i] = 0.0;
+
+ // 'down' convolutions
+ if (n == 1)
+ for (int j = 0; j < Set.epsilon[0].Npts; ++j)
+ f_Tln_conv_min[i] += Tln1plusemineps[0][j] * fmin_dlambda[n][i][j];
+
+ else for (int j = 0; j < Set.epsilon[n - 1].Npts; ++j)
+ f_Tln_conv_min[i] += (Set.epsilon[n-1].prev_value[j] - Set.epsilon[n-1].value_infty
+ + Tln1plusemineps[n-1][j] - Tln1pluseminepsinfty[n-1])
+ * fmin_dlambda[n][i][j];
+
+ // 'up' convolutions
+ if (n < Set.ntypes - 1)
+ for (int j = 0; j < Set.epsilon[n+1].Npts; ++j)
+ f_Tln_conv_plus[i] += (Set.epsilon[n+1].prev_value[j] - Set.epsilon[n+1].value_infty
+ + Tln1plusemineps[n+1][j] - Tln1pluseminepsinfty[n+1])
+ * fplus_dlambda[n][i][j];
+
+ else f_Tln_conv_plus[i] = 0.0;
+
+ // Do some damping:
+ Set.epsilon[n].value[i] = 0.1 * Set.epsilon[n].prev_value[i]
+ + 0.9 * (Set.epsilon[n].value_infty + f_Tln_conv_min[i] + f_Tln_conv_plus[i]);
+ // Force boundary values to asymptotes: force boundary 10 points on each side
+ if (i < 10)
+ Set.epsilon[n].value[i] = (1.0 - 0.1 * i) * Set.epsilon[n].value_infty + 0.1 * i * Set.epsilon[n].value[i];
+ if (i > Set.epsilon[n].Npts - 11)
+ Set.epsilon[n].value[i] = (1.0 - 0.1 * (Set.epsilon[n].Npts-1 - i)) * Set.epsilon[n].value_infty
+ + 0.1 * (Set.epsilon[n].Npts-1 - i) * Set.epsilon[n].value[i];
+
+ } // for (int i = 0...
+
+ } // for (int n = 1...
+
+ // All functions have now been iterated.
+
+ // Now calculate diff:
+
+ DP eps0i = 0.0;
+ DP eps1i = 0.0;
+
+ Set.diff = 0.0;
+
+ for (int n = 0; n < Set.ntypes; ++n) {
+ Set.epsilon[n].diff = 0.0;
+ for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
+ // Measure based on delta f/delta epsilon:
+ if (n == 0)
+ Set.epsilon[n].diff += Set.epsilon[n].dlambda[i] *
+ (Set.epsilon[0].value[i] > 0.0 ?
+ exp(-Set.epsilon[0].value[i]/kBT)/(1.0 + exp(-Set.epsilon[0].value[i]/kBT)) : 1.0/(1.0 + exp(Set.epsilon[0].value[i]/kBT)))
+ * fabs(Set.epsilon[n].value[i] - Set.epsilon[n].prev_value[i]);
+ else {
+ eps0i = Set.epsilon[0].Return_Value(Set.epsilon[n].lambda[i]);
+ eps1i = Set.epsilon[1].Return_Value(Set.epsilon[n].lambda[i]);
+
+ Set.epsilon[n].diff += Set.epsilon[n].dlambda[i] *
+ // Logic: simple 1/2 cascade
+ (eps0i > 0.0 ? exp(-eps0i/kBT)/(1.0 + exp(-eps0i/kBT)) : 1.0/(1.0 + exp(eps0i/kBT)))
+ * pow(0.5, n) //* (exp(-eps1i/kBT)/(1.0 + exp(-eps1i/kBT)))
+ * fabs(Set.epsilon[n].value[i] - Set.epsilon[n].prev_value[i]);
+ }
+ }
+ Set.diff += Set.epsilon[n].diff;
+ }
+
+ return;
}
- // epsilon[0] is now fully iterated.
- //cout << "Here 1" << endl;
+ void Iterate_and_Extrapolate_2CBG_TBAE (Root_Density_Set& Set, Vect<Root_Density_Set>& IterSet,
+ Vect<Vect<Vect_DP> >& a_n_dlambda, Vect<Vect<Vect_DP> >& fmin_dlambda,
+ Vect<Vect<Vect_DP> >& fplus_dlambda, DP c_int, DP mu, DP Omega, DP kBT)
+ {
+ int nfit = IterSet.size();
- // Now do the remaining epsilons:
+ for (int ifit = 0; ifit < nfit; ++ifit) {
+ Iterate_2CBG_TBAE (Set, a_n_dlambda, fmin_dlambda, fplus_dlambda, c_int, mu, Omega, kBT);
+ IterSet[ifit] = Set;
+ }
- for (int n = 1; n < Set.ntypes; ++n) {
+ // Now extrapolate each value to infinite nr of iterations:
+ Vect_DP density(nfit);
+ Vect_DP oneoverP(nfit);
+ DP deltalambda = 0.0;
+ for (int ifit = 0; ifit < nfit; ++ifit) oneoverP[ifit] = 1.0/(1.0 + ifit*ifit);
+ for (int n = 0; n < Set.ntypes; ++n)
+ for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
+ for (int ifit = 0; ifit < nfit; ++ifit) density[ifit] = IterSet[ifit].epsilon[n].value[i];
+ polint (oneoverP, density, 0.0, Set.epsilon[n].value[i], deltalambda);
+ }
- Vect_DP f_Tln_conv_min (0.0, Set.epsilon[n].Npts); // 'down' convolution
- Vect_DP f_Tln_conv_plus (0.0, Set.epsilon[n].Npts); // 'up' convolution
+ // Now iterate a few times to stabilize:
+ for (int iint = 0; iint < 2; ++iint)
+ Iterate_2CBG_TBAE(Set, a_n_dlambda, fmin_dlambda, fplus_dlambda, c_int, mu, Omega, kBT);
- // For n = ntypes, need:
- //DP Tln1pluseepsntypesinfty = 2.0 * Omega * Set.ntypes
- //+ 2.0 * kBT *
- //((Set.ntypes * Omega/kBT < 24.0 ? log(1.0 - exp(-2.0 * (Set.ntypes + 1) * Omega/kBT)) : - exp(-2.0 * (Set.ntypes + 1) * Omega/kBT))
- // - (2.0 * Omega/kBT < 24.0 ? log(1.0 - exp(-2.0 * Omega/kBT)) : - exp(-2.0 * Omega/kBT)));
+ return;
+ }
- Vect_DP fmin(0.0, Set.epsilon[n-1].Npts);
- Vect_DP fplus(0.0, Set.epsilon[ABACUS::min(n+1, Set.ntypes - 1)].Npts);
+ DP Refine_2CBG_Set (Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT, DP refine_fraction)
+ {
+ // This function replaces Set by a new set with more points, where
+ // Tln(...) needs to be evaluated more precisely.
- for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
- f_Tln_conv_min[i] = 0.0;
- f_Tln_conv_plus[i] = 0.0;
+ // The return value is the max of delta_tni found.
- // 'down' convolutions
- if (n == 1)
- for (int j = 0; j < Set.epsilon[0].Npts; ++j)
- f_Tln_conv_min[i] += Tln1plusemineps[0][j] * fmin_dlambda[n][i][j];
+ // First, calculate the needed Tln...
+ Vect<Vect_DP> Tln1plusemineps(Set.ntypes);
+ Vect_DP Tln1pluseminepsinfty(Set.ntypes);
- else for (int j = 0; j < Set.epsilon[n - 1].Npts; ++j)
- f_Tln_conv_min[i] += (Set.epsilon[n-1].prev_value[j] - Set.epsilon[n-1].value_infty + Tln1plusemineps[n-1][j] - Tln1pluseminepsinfty[n-1])
- * fmin_dlambda[n][i][j];
+ for (int n = 0; n < Set.ntypes; ++n) {
- // 'up' convolutions
- if (n < Set.ntypes - 1)
+ Tln1plusemineps[n] = Vect_DP (0.0, Set.epsilon[n].Npts);
+
+ for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
+ Tln1plusemineps[n][i] = Set.epsilon[n].value[i] > 0.0 ?
+ kBT * (Set.epsilon[n].value[i] < 24.0 * kBT
+ ? log(1.0 + exp(-Set.epsilon[n].value[i]/kBT)) : exp(-Set.epsilon[n].value[i]/kBT))
+ : -Set.epsilon[n].value[i] + kBT * log (1.0 + exp(Set.epsilon[n].value[i]/kBT));
+ }
+ Tln1pluseminepsinfty[n] = kBT * (Set.epsilon[n].value_infty < 24.0 * kBT ?
+ log(1.0 + exp(-Set.epsilon[n].value_infty/kBT)) : exp(-Set.epsilon[n].value_infty/kBT));
+ }
+
+ // Now find the achieved delta_tni
+ DP max_delta_tni_dlambda = 0.0;
+ DP max_delta_tni_dlambda_toplevel = 0.0;
+ DP sum_delta_tni_dlambda = 0.0;
+
+ Vect<Vect_DP> tni(Set.ntypes);
+ Vect<Vect_DP> tni_ex(Set.ntypes);
+
+ DP measure_factor = 0.0;
+ DP eps0i = 0.0;
+ DP eps1i = 0.0;
+
+ for (int n = 0; n < Set.ntypes; ++n) {
+
+ tni[n] = Vect_DP (0.0, Set.epsilon[n].Npts);
+ tni_ex[n] = Vect_DP (0.0, Set.epsilon[n].Npts); // extrapolation from adjacent points, to compare to obtained value
+
+ for (int i = 1; i < Set.epsilon[n].Npts - 1; ++i) {
+ if (n == 0) {
+ // Measure based on delta f/delta epsilon:
+ measure_factor = (Set.epsilon[0].value[i] > 0.0
+ ? exp(-Set.epsilon[0].value[i]/kBT)/(1.0 + exp(-Set.epsilon[0].value[i]/kBT))
+ : 1.0/(1.0 + exp(Set.epsilon[0].value[i]/kBT)));
+ }
+ else {
+ // Measure based on delta f/delta epsilon:
+ eps0i = Set.epsilon[0].Return_Value(Set.epsilon[n].lambda[i]);
+ eps1i = Set.epsilon[1].Return_Value(Set.epsilon[n].lambda[i]);
+
+ measure_factor = (eps0i > 0.0 ? exp(-eps0i/kBT)/(1.0 + exp(-eps0i/kBT)) : 1.0/(1.0 + exp(eps0i/kBT)))
+ // Logic: simple 1/2 per level cascade down
+ * pow(0.5, n);
+
+ }
+
+ tni[n][i] = measure_factor * Set.epsilon[n].value[i];
+ tni_ex[n][i] = measure_factor * (Set.epsilon[n].value[i-1] * (Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i])
+ + Set.epsilon[n].value[i+1] * (Set.epsilon[n].lambda[i] - Set.epsilon[n].lambda[i-1]))
+ /(Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i-1]);
+
+ max_delta_tni_dlambda = ABACUS::max(max_delta_tni_dlambda, fabs(tni[n][i] - tni_ex[n][i]) * Set.epsilon[n].dlambda[i]);
+ if (n == Set.ntypes - 1)
+ max_delta_tni_dlambda_toplevel = ABACUS::max(max_delta_tni_dlambda_toplevel, fabs(tni[n][i] - tni_ex[n][i]) * Set.epsilon[n].dlambda[i]);
+ sum_delta_tni_dlambda += fabs(tni[n][i] - tni_ex[n][i]) * Set.epsilon[n].dlambda[i];
+ }
+ }
+
+
+ // We now determine the locations where we need to add points
+ Vect<Vect<bool> > need_new_point_around(Set.ntypes);
+ Vect<bool> need_to_extend_limit(false, Set.ntypes);
+
+ for (int n = 0; n < Set.ntypes; ++n) {
+
+ need_new_point_around[n] = Vect<bool> (false, Set.epsilon[n].Npts);
+
+ for (int i = 1; i < Set.epsilon[n].Npts - 1; ++i) {
+ if (fabs(tni[n][i] - tni_ex[n][i]) * Set.epsilon[n].dlambda[i] > (1.0 - refine_fraction) * max_delta_tni_dlambda) {
+ need_new_point_around[n][i] = true;
+ // Do also the symmetric ones... Require need...[n][i] = need...[n][Npts - 1 - i]
+ need_new_point_around[n][Set.epsilon[n].Npts - 1 - i] = true;
+ }
+ }
+
+ // Check boundary values; if too different from value_infty, extend limits
+ if (n == 0) {
+ // Measure based on delta f/delta epsilon:
+ if (exp(-Set.epsilon[0].value[0]/kBT) > 0.001 * max_delta_tni_dlambda)
+ need_to_extend_limit[0] = true;
+ }
+ else
+ // Measure deviation from asymptote for 10th element, since we smoothly put the i<10 ones to the asymptote when damping:
+ if (fabs(Set.epsilon[n].value[10] - Set.epsilon[n].value_infty) * Set.epsilon[0].dlambda[10] > max_delta_tni_dlambda)
+ need_to_extend_limit[n] = true;
+ }
+
+ // Check if we need to add a level
+ bool need_new_epsilon_n_function = false;
+
+ // We add new levels if the integral a_n * Tln1plusemineps at the highest level differs too much from
+ // the asymptotic value. Since such integrals appear for each point of the epsilon[0] function, these
+ // errors should be compared to the individual delta_tni factors.
+ DP a_2_Tln_conv_0_integ = 0.0;
+ DP oneoverpi = 1.0/PI;
+ DP twoovernc = 2.0/((Set.ntypes - 1) * c_int);
+ int i0 = Set.epsilon[0].Npts/2;
+ for (int j = 0; j < Set.epsilon[Set.ntypes - 1].Npts; ++j)
+ a_2_Tln_conv_0_integ += (Tln1plusemineps[Set.ntypes - 1][j] - Tln1pluseminepsinfty[Set.ntypes - 1])
+ * oneoverpi * (atan(twoovernc * (Set.epsilon[0].lambda[i0] - Set.epsilon[Set.ntypes - 1].lambda[j]
+ + 0.5 * Set.epsilon[Set.ntypes - 1].dlambda[j]))
+ - atan(twoovernc * (Set.epsilon[0].lambda[i0] - Set.epsilon[Set.ntypes - 1].lambda[j]
+ - 0.5 * Set.epsilon[Set.ntypes - 1].dlambda[j])));
+
+ // Compare to prediction for this integral based on value_infty, which is simply 0.
+ // Count this difference Set.ntypes times over, since it cascades down all levels
+ if (fabs(a_2_Tln_conv_0_integ) * Set.ntypes > max_delta_tni_dlambda) need_new_epsilon_n_function = true;
+
+ // Additionally, if the highest level needs updating, we automatically add new functions:
+ for (int i = 0; i < Set.epsilon[Set.ntypes - 1].Npts; ++i)
+ if (need_new_point_around[Set.ntypes - 1][i] || need_to_extend_limit[Set.ntypes - 1]) need_new_epsilon_n_function = true;
+
+
+ // Now insert the new points between existing points:
+ Set.Insert_new_points (need_new_point_around);
+
+ // Now extend the integration limits if needed:
+ Set.Extend_limits (need_to_extend_limit);
+
+ // If we add a level, we do it here:
+ if (need_new_epsilon_n_function) {
+ // Insert more than one function per cycle...
+ Set.Insert_new_function(Asymptotic_2CBG_epsilon(Set.ntypes, Omega, kBT));
+ Set.Insert_new_function(Asymptotic_2CBG_epsilon(Set.ntypes, Omega, kBT)); // CAREFUL !! ntypes is already updated
+ Set.Insert_new_function(Asymptotic_2CBG_epsilon(Set.ntypes, Omega, kBT)); // CAREFUL !! ntypes is already updated
+ Set.Insert_new_function(Asymptotic_2CBG_epsilon(Set.ntypes, Omega, kBT)); // CAREFUL !! ntypes is already updated;
+ Set.Insert_new_function(Asymptotic_2CBG_epsilon(Set.ntypes, Omega, kBT)); // CAREFUL !! ntypes is already updated
+ }
+
+ //return(max_delta_tni_dlambda);
+ return(sum_delta_tni_dlambda);
+ }
+
+ DP Calculate_Gibbs_Free_Energy (const Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT)
+ {
+ // Computes the Gibbs free energy, assuming that epsilon[0] is symmetric.
+
+ // WORKING VERSION
+ DP sum_f = 0.0;
+ Vect_DP f(0.0, Set.epsilon[0].Npts);
+ DP sum_f_check = 0.0;
+ Vect_DP fcheck(0.0, Set.epsilon[0].Npts);
+ DP sum_g_check = 0.0;
+ Vect_DP gcheck(0.0, Set.epsilon[0].Npts);
+ for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
+ f[i] = (Set.epsilon[0].value[i] > 0.0 ? kBT* log(1.0 + exp(-Set.epsilon[0].value[i]/kBT))
+ : -Set.epsilon[0].value[i] + kBT * log(1.0 + exp(Set.epsilon[0].value[i]/kBT)));
+ sum_f += Set.epsilon[0].dlambda[i] * f[i];
+ fcheck[i] = kBT * log(1.0 + exp(-(Set.epsilon[0].lambda[i] * Set.epsilon[0].lambda[i] - mu - Omega)/kBT));
+ sum_f_check += Set.epsilon[0].dlambda[i] * fcheck[i];
+ gcheck[i] = exp(-(Set.epsilon[0].lambda[i] * Set.epsilon[0].lambda[i])/kBT);
+ sum_g_check += Set.epsilon[0].dlambda[i] * gcheck[i];
+ }
+
+ // Now add alpha curvature terms:
+ for (int i = 1; i < Set.epsilon[0].Npts - 1; ++i)
+ sum_f += pow(Set.epsilon[0].dlambda[i], 3.0) * ((f[i+1] - f[i])/(Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i])
+ - (f[i] - f[i-1])/(Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[i-1]))
+ /(12.0 * (Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i-1]));
+
+ // Now add alpha curvature terms:
+ DP sum_gcorralphacheck = 0.0;
+ Vect_DP gcorr_alpha_check(0.0, Set.epsilon[0].Npts);
+ for (int i = 1; i < Set.epsilon[0].Npts - 1; ++i) {
+ gcorr_alpha_check[i] = (1.0/12.0) * pow(Set.epsilon[0].dlambda[i], 3.0)
+ * ((gcheck[i+1] - gcheck[i]) * (Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[i-1])
+ - (gcheck[i] - gcheck[i-1]) * (Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i]))
+ /((Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i-1]) * (Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i])
+ * (Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[i-1]));
+ sum_gcorralphacheck += gcorr_alpha_check[i];
+ }
+
+ // Testing:
+ int Npts_test = Set.epsilon[0].Npts;
+ DP lambdamax_test = Set.epsilon[0].lambdamax;
+ DP testsum = 0.0;
+ DP testgauss = 0.0;
+ DP lambda;
+ DP dlambda;
+ for (int i = 0; i < Npts_test; ++i) {
+ lambda = lambdamax_test * (-Npts_test + 1.0 + 2*i)/Npts_test;
+ dlambda = lambdamax_test * 2.0/Npts_test;
+ testsum += kBT * log(1.0 + exp(-(lambda*lambda - mu - Omega)/kBT)) * dlambda;
+ testgauss += exp(-lambda*lambda/kBT) * dlambda;
+ }
+
+ return(-sum_f/twoPI);
+ }
+
+ DP Calculate_dGibbs_dchempot (const Root_Density_Set& DSet, const Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT)
+ {
+ // This calculates the derivative of the Gibbs free energy with respect to either of the two chemical potential,
+ // given the fundametal set Set for eps and DSet for either deps_du or deps_dOmega.
+
+ DP sum_f = 0.0;
+ Vect_DP f(0.0, Set.epsilon[0].Npts);
+
+ for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
+ f[i] = DSet.epsilon[0].value[i] * (Set.epsilon[0].value[i] > 0.0
+ ? exp(-Set.epsilon[0].value[i]/kBT)/(1.0 + exp(-Set.epsilon[0].value[i]/kBT))
+ : 1.0/(1.0 + exp(Set.epsilon[0].value[i]/kBT)));
+ sum_f += DSet.epsilon[0].dlambda[i] * f[i];
+ }
+
+ // Now add alpha curvature terms:
+ for (int i = 1; i < DSet.epsilon[0].Npts - 1; ++i)
+ sum_f += pow(DSet.epsilon[0].dlambda[i], 3.0)
+ * ((f[i+1] - f[i])/(DSet.epsilon[0].lambda[i+1] - DSet.epsilon[0].lambda[i])
+ - (f[i] - f[i-1])/(DSet.epsilon[0].lambda[i] - DSet.epsilon[0].lambda[i-1]))
+ /(12.0 * (DSet.epsilon[0].lambda[i+1] - DSet.epsilon[0].lambda[i-1]));
+
+ return(sum_f/twoPI);
+ }
+
+ Vect<Vect<Vect_DP> > Build_a_n_dlambda (const Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT)
+ {
+ DP oneoverpi = 1.0/PI;
+ DP oneoverc = 1.0/c_int;
+ DP twoovernc = 2.0/c_int;
+
+ Vect<Vect<Vect_DP> > a_n_dlambda(Set.epsilon[0].Npts);
+ for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
+ a_n_dlambda[i] = Vect<Vect_DP>(Set.ntypes);
+ for (int n = 0; n < Set.ntypes; ++n) {
+ a_n_dlambda[i][n] = Vect_DP(0.0, Set.epsilon[n].Npts);
+ }
+ }
+
+ for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
+
+ // Do n == 0 separately:
+ for (int j = 0; j < Set.epsilon[0].Npts; ++j)
+ a_n_dlambda[i][0][j] = oneoverpi
+ * (atan(oneoverc * (Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[j] + 0.5 * Set.epsilon[0].dlambda[j]))
+ - atan(oneoverc * (Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[j] - 0.5 * Set.epsilon[0].dlambda[j])));
+
+ // Now do n > 0:
+ for (int n = 1; n < Set.ntypes; ++n) {
+ twoovernc = 2.0/(n * c_int);
+ for (int j = 0; j < Set.epsilon[n].Npts; ++j) {
+ a_n_dlambda[i][n][j] = oneoverpi
+ * (atan(twoovernc * (Set.epsilon[0].lambda[i] - Set.epsilon[n].lambda[j] + 0.5 * Set.epsilon[n].dlambda[j]))
+ - atan(twoovernc * (Set.epsilon[0].lambda[i] - Set.epsilon[n].lambda[j] - 0.5 * Set.epsilon[n].dlambda[j])));
+ }
+ } // for (int n
+ } // for (int i
+
+ return(a_n_dlambda);
+ }
+
+ Vect<Vect<Vect_DP> > Build_fmin_dlambda (const Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT)
+ {
+ DP oneoverpi = 1.0/PI;
+ DP pioverc = PI/c_int;
+ DP twopioverc = 2.0*PI/c_int;
+ DP piovertwoc = 0.5 * pioverc;
+
+ Vect<Vect<Vect_DP> > fmin_dlambda(Set.ntypes);
+ for (int n = 0; n < Set.ntypes; ++n) {
+ fmin_dlambda[n] = Vect<Vect_DP> (Set.epsilon[n].Npts);
+ for (int i = 0; i < Set.epsilon[n].Npts; ++i)
+ fmin_dlambda[n][i] = Vect_DP (0.0, Set.epsilon[ABACUS::max(n-1, 0)].Npts);
+ }
+
+ for (int n = 1; n < Set.ntypes; ++n) {
+ for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
+
+ for (int j = 0; j < Set.epsilon[n-1].Npts; ++j)
+ fmin_dlambda[n][i][j] = oneoverpi
+ * atan(exp(-pioverc * fabs(Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[j]))
+ * 2.0 * sinh(piovertwoc * Set.epsilon[n-1].dlambda[j])
+ /(1.0 + exp(-twopioverc * fabs(Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[j]))));
+ } // for i
+ } // for n
+
+ return(fmin_dlambda);
+ }
+
+ Vect<Vect<Vect_DP> > Build_fplus_dlambda (const Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT)
+ {
+ DP oneoverpi = 1.0/PI;
+ DP pioverc = PI/c_int;
+ DP twopioverc = 2.0*PI/c_int;
+ DP piovertwoc = 0.5 * pioverc;
+
+ Vect<Vect<Vect_DP> > fplus_dlambda(Set.ntypes);
+ for (int n = 0; n < Set.ntypes; ++n) {
+ fplus_dlambda[n] = Vect<Vect_DP> (Set.epsilon[n].Npts);
+ for (int i = 0; i < Set.epsilon[n].Npts; ++i)
+ fplus_dlambda[n][i] = Vect_DP (0.0, Set.epsilon[ABACUS::min(n+1, Set.ntypes - 1)].Npts);
+ }
+
+ for (int n = 0; n < Set.ntypes - 1; ++n) {
+ for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
for (int j = 0; j < Set.epsilon[n+1].Npts; ++j)
- f_Tln_conv_plus[i] += (Set.epsilon[n+1].prev_value[j] - Set.epsilon[n+1].value_infty + Tln1plusemineps[n+1][j] - Tln1pluseminepsinfty[n+1])
- * fplus_dlambda[n][i][j];
+ fplus_dlambda[n][i][j] = oneoverpi
+ * atan(exp(-pioverc * fabs(Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[j]))
+ * 2.0 * sinh(piovertwoc * Set.epsilon[n+1].dlambda[j])
+ /(1.0 + exp(-twopioverc * fabs(Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[j]))));
+ }
+ }
- else f_Tln_conv_plus[i] = 0.0;
+ return(fplus_dlambda);
+ }
- // Do some damping:
- Set.epsilon[n].value[i] = 0.1 * Set.epsilon[n].prev_value[i]
- + 0.9 * (Set.epsilon[n].value_infty + f_Tln_conv_min[i] + f_Tln_conv_plus[i]);
+
+ Root_Density_Set Solve_2CBG_TBAE_via_refinements (DP c_int, DP mu, DP Omega, DP kBT, int Max_Secs,
+ ofstream& LOG_outfile, bool Save_data)
+ {
+ // This solves the 2CBG TBAE as best as possible given the time constraint.
+
+ clock_t StartTime = clock();
+
+ int Max_CPU_ticks = 98 * (Max_Secs - 0) * CLOCKS_PER_SEC/100; // give 30 seconds to wrap up, assume we time to 2% accuracy.
+
+ // Set basic precision needed:
+ DP running_prec = 1.0;
+
+ DP refine_fraction = 0.5; // value fraction of points to be refined
+
+ // Set basic number of types needed:
+ int ntypes_needed = int(kBT * log(kBT/1.0e-14)/Omega);
+ int ntypes = ABACUS::max(ntypes_needed, 1);
+ ntypes = ABACUS::min(ntypes, 10);
+
+ if (Save_data)
+ if (ntypes >= 10) LOG_outfile << "WARNING: ntypes needs to be quite high for c_int = " << c_int
+ << " mu = " << mu << " Omega = " << Omega
+ << " kBT = " << kBT << ". Set to " << ntypes << ", ideally needed: "
+ << ntypes_needed << ". Accuracy might be incorrectly evaluated." << endl;
+
+ DP lambdamax = 10.0 + sqrt(ABACUS::max(1.0, kBT * 36.0 + mu + Omega));
+ // such that exp(-(lambdamax^2 - mu - Omega)/T) <~ machine_eps
+ int Npts = 50;
+ Vect_INT Npts_init(Npts, ntypes);
+ if (Save_data) LOG_outfile << "Npts (basic) set to " << Npts_init << endl;
+
+ Vect_DP lambdamax_init(lambdamax, ntypes); // such that exp(-pi *lambdamax/c) <~ machine_eps
+ Npts_init[0] = 1 * Npts; // give more precision to lowest level
+ lambdamax_init[0] = 10.0 + sqrt(ABACUS::max(1.0, kBT * 36.0 + mu + Omega));
+ // such that exp(-(lambdamax^2 - mu - Omega)/T) <~ machine_eps
+ Root_Density_Set TBA_Set (ntypes, Npts_init, lambdamax_init);
+
+ // Set the asymptotics of the TBA_fns:
+ Set_2CBG_Asymptotics (TBA_Set, mu, Omega, kBT);
+
+ // Initiate the functions:
+ Initiate_2CBG_TBA_Functions (TBA_Set, mu, Omega);
+
+ clock_t StopTime = clock();
+ clock_t Cycle_StartTime, Cycle_StopTime;
+
+ int CPU_ticks = StopTime - StartTime;
+
+ int ncycles = 0;
+ int niter_tot = 0;
+
+ do {
+
+ StartTime = clock();
+
+ Cycle_StartTime = clock();
+
+ // The running precision is an estimate of the accuracy of the free energy integral.
+ // Refine... returns sum_delta_tni_dlambda, so running prec is estimated as...
+ running_prec = Refine_2CBG_Set (TBA_Set, c_int, mu, Omega, kBT, refine_fraction);
+
+ Vect<Vect<Vect_DP> > a_n_dlambda = Build_a_n_dlambda (TBA_Set, c_int, mu, Omega, kBT);
+ Vect<Vect<Vect_DP> > fmin_dlambda = Build_fmin_dlambda (TBA_Set, c_int, mu, Omega, kBT);
+ Vect<Vect<Vect_DP> > fplus_dlambda = Build_fplus_dlambda (TBA_Set, c_int, mu, Omega, kBT);
+
+ StopTime = clock();
+
+ CPU_ticks += StopTime - StartTime;
+
+ int niter = 0;
+ int niter_max = ncycles == 0 ? 300 : 300;
+
+ // For extrapolations:
+ Vect<Root_Density_Set> IterSet(4);
+
+ do {
+
+ StartTime = clock();
+
+ if (niter <= 10 || niter > 100) {
+ Iterate_2CBG_TBAE (TBA_Set, a_n_dlambda, fmin_dlambda, fplus_dlambda, c_int, mu, Omega, kBT);
+ niter++;
+ }
+ else {
+ Iterate_and_Extrapolate_2CBG_TBAE (TBA_Set, IterSet, a_n_dlambda, fmin_dlambda, fplus_dlambda, c_int, mu, Omega, kBT);
+ niter += 6;
+ }
+
+ StopTime = clock();
+ CPU_ticks += StopTime - StartTime;
+
+ } while (niter < 5 || niter < niter_max && TBA_Set.diff > 0.1 * running_prec && CPU_ticks < Max_CPU_ticks);
+
+ if (Save_data) {
+ LOG_outfile << "ncycles = " << ncycles << "\trunning_prec = " << running_prec << "\t niter = " << niter
+ << "\tntypes = " << TBA_Set.ntypes << "\tNpts ";
+ for (int n = 0; n < TBA_Set.ntypes; ++n) LOG_outfile << TBA_Set.epsilon[n].Npts << " ";
+ LOG_outfile << "\tNpts_total = " << TBA_Set.Npts_total << endl
+ << "\tdiff = " << TBA_Set.diff
+ << "\tGSE = " << Calculate_Gibbs_Free_Energy (TBA_Set, c_int, mu, Omega, kBT) << endl;
+ }
+
+ ncycles++;
+ niter_tot += niter;
+
+ if (niter == niter_max) {
+ if (Save_data) LOG_outfile << "Not able to improve functions enough after " << niter_max << " iterations." << endl;
+ }
+
+ Cycle_StopTime = clock();
+
+ } while (CPU_ticks < Max_CPU_ticks - 2.0*(Cycle_StopTime - Cycle_StartTime));
+ // Allow a new cycle only if there is time, assuming new cycle time < 2* last one
+
+ if (Save_data) {
+ LOG_outfile << "c_int " << c_int << "\tmu " << mu << "\tOmega " << Omega << "\tkBT " << kBT
+ << "\tncycles = " << ncycles << "\trunning_prec = " << running_prec << "\t niter_tot = " << niter_tot
+ << "\tntypes = " << TBA_Set.ntypes << "\tdiff = " << TBA_Set.diff << endl << "\tNpts ";
+ for (int n = 0; n < TBA_Set.ntypes; ++n) LOG_outfile << TBA_Set.epsilon[n].Npts << " ";
+ LOG_outfile << "\tNpts_total = " << TBA_Set.Npts_total << endl;
+ }
+
+ return(TBA_Set);
+ //return;
+ }
+
+
+ // Iterative procedures for deps/dmu or /dOmega:
+ void Iterate_2CBG_deps_dchempot (int option, Root_Density_Set& DSet, const Root_Density_Set& Set,
+ Vect<Vect<Vect_DP> >& a_n_dlambda, Vect<Vect<Vect_DP> >& fmin_dlambda,
+ Vect<Vect<Vect_DP> >& fplus_dlambda, DP c_int, DP mu, DP Omega, DP kBT)
+ {
+ // Produces a new Root_Density_Set for depsilon/dmu (option == 0) or depsilon/dOmega (option == 1) from a previous iteration.
+ // Does NOT add types or change Npts, lambdamax values.
+
+ // First define some useful functions:
+ Vect<Vect_DP> depsover1plusemineps(Set.ntypes);
+ Vect<Vect_DP> depsover1plusepluseps(Set.ntypes);
+ Vect_DP depsover1pluseminepsinfty(Set.ntypes);
+ Vect_DP depsover1pluseplusepsinfty(Set.ntypes);
+
+ for (int n = 0; n < Set.ntypes; ++n) {
+
+ depsover1plusemineps[n] = Vect_DP (0.0, Set.epsilon[n].Npts);
+ depsover1plusepluseps[n] = Vect_DP (0.0, Set.epsilon[n].Npts);
+
+ for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
+ depsover1plusemineps[n][i] = Set.epsilon[n].value[i] > 0.0 ?
+ DSet.epsilon[n].value[i]/(1.0 + exp(-Set.epsilon[n].value[i]/kBT)) :
+ DSet.epsilon[n].value[i] * exp(Set.epsilon[n].value[i]/kBT)/(1.0 + exp(Set.epsilon[n].value[i]/kBT));
+ depsover1plusepluseps[n][i] = Set.epsilon[n].value[i] > 0.0 ?
+ DSet.epsilon[n].value[i] * exp(-Set.epsilon[n].value[i]/kBT)/(1.0 + exp(-Set.epsilon[n].value[i]/kBT)) :
+ DSet.epsilon[n].value[i]/(1.0 + exp(Set.epsilon[n].value[i]/kBT));
+
+ // Keep previous rapidities:
+ DSet.epsilon[n].prev_value[i] = DSet.epsilon[n].value[i];
+
+ }
+ depsover1pluseminepsinfty[n] = DSet.epsilon[n].value_infty/(1.0 + exp(-Set.epsilon[n].value_infty/kBT));
+ depsover1pluseplusepsinfty[n] = DSet.epsilon[n].value_infty * exp(-Set.epsilon[n].value_infty/kBT)
+ /(1.0 + exp(-Set.epsilon[n].value_infty/kBT));
+ }
+
+
+ // Now do the necessary convolutions for epsilon == epsilon[0].
+ // For each value of lambda, do the convolutions:
+ // Careful: the lambda's used for lambda (index i) are those of epsilon[0], the lambda' (index j) are for epsilon[n] !!
+ Vect<Vect_DP> a_n_depsover_conv(Set.ntypes);
+ for (int n = 0; n < Set.ntypes; ++n) {
+ a_n_depsover_conv[n] = Vect_DP (0.0, Set.epsilon[0].Npts);
+ Vect_DP f(0.0, Set.epsilon[n].Npts);
+
+ for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
+ a_n_depsover_conv[n][i] = 0.0;
+
+ for (int j = 0; j < Set.epsilon[n].Npts; ++j) {
+ f[j] = depsover1plusepluseps[n][j] * a_n_dlambda[i][n][j];
+ a_n_depsover_conv[n][i] += f[j];
+ }
+ }
+ } // for (int n... We now have all the a_n * deps... at our disposal.
+
+ // For n > nmax sum in RHS of BE for epsilon, assuming epsilon_n = epsilon_n^\infty in those cases:
+ // Remember: nmax = Set.ntypes - 1
+ DP Smaxsum = option == 0 ? 0.0 : 2.0 * ((Set.ntypes + 1.0) * exp(-2.0 * (Set.ntypes + 1.0) * Omega/kBT)
+ /(1.0 - exp(-2.0 * (Set.ntypes + 1.0) * Omega/kBT))
+ - Set.ntypes * exp(-2.0 * Set.ntypes * Omega/kBT)
+ /(1.0 - exp(-2.0 * Set.ntypes * Omega/kBT)));
+
+ // Reconstruct the epsilon[0] function:
+ for (int i = 0; i < DSet.epsilon[0].Npts; ++i) {
+ DSet.epsilon[0].value[i] = -1.0;
+
+ // Add the convolutions:
+ for (int n = 0; n < Set.ntypes; ++n)
+ DSet.epsilon[0].value[i] += a_n_depsover_conv[n][i];
+ // Add the asymptotic parts of convolutions: n == 0 part is zero because of 1 + exp[epsilon[0] ] in denominator
+ for (int n = 1; n < Set.ntypes; ++n)
+ DSet.epsilon[0].value[i] += depsover1pluseplusepsinfty[n]
+ * (1.0 - (atan((DSet.epsilon[n].lambdamax - DSet.epsilon[0].lambda[i])/(0.5 * n * c_int))
+ + atan((DSet.epsilon[n].lambdamax + DSet.epsilon[0].lambda[i])/(0.5 * n * c_int)))/PI);
+
+ // Add the leftover summation for species n > nmax, assuming epsilon_n = epsilon_n^\infty in those cases:
+ DSet.epsilon[0].value[i] -= Smaxsum;
+ // Include some damping:
+ DSet.epsilon[0].value[i] = 0.1 * DSet.epsilon[0].prev_value[i] + 0.9 * DSet.epsilon[0].value[i];
// Force boundary values to asymptotes: force boundary 10 points on each side
if (i < 10)
- Set.epsilon[n].value[i] = (1.0 - 0.1 * i) * Set.epsilon[n].value_infty + 0.1 * i * Set.epsilon[n].value[i];
- if (i > Set.epsilon[n].Npts - 11)
- Set.epsilon[n].value[i] = (1.0 - 0.1 * (Set.epsilon[n].Npts-1 - i)) * Set.epsilon[n].value_infty + 0.1 * (Set.epsilon[n].Npts-1 - i) * Set.epsilon[n].value[i];
- /*
- if (i == 0 && n < 2) {
- cout << "epsilon[" << n << "][0]: " << Set.epsilon[n].value[i] << "\t" << Set.epsilon[n].prev_value[i] << "\t"
- << Set.epsilon[n].value_infty << "\t" << f_Tln_conv_min[i] << "\t" << f_Tln_conv_plus[i]
- //<< "\tepsilon[" << n << "][1]: " << Set.epsilon[n].value[1] << "\t" << Set.epsilon[n].prev_value[1] << "\t"
- // << Set.epsilon[n].value_infty << "\t" << f_Tln_conv_min[1] << "\t" << f_Tln_conv_plus[1]
- << "\tepsilon[" << n << "][10]: " << Set.epsilon[n].value[10] << "\t" << Set.epsilon[n].prev_value[10] << "\t"
- << Set.epsilon[n].value_infty << "\t" << f_Tln_conv_min[10] << "\t" << f_Tln_conv_plus[10]
- << endl;
- }
- */
- /*
- if (n == 1) cout << setprecision(8) << Set.epsilon[n].lambda[i] << "\t" << Set.epsilon[n].prev_value[i] << "\t" << Set.epsilon[n].value[i] << "\t"
- << setprecision(16) << f_Tln_conv_min[i] << "\t" << f_Tln_conv_plus[i] << "\t"
- << fplus_dlambda[n][i][Set.epsilon[n+1].Npts - 1]
- << endl;
- */
- /*
- if (fabs(1.0 - Set.epsilon[n].value[i]/Set.epsilon[n].prev_value[i]) > 0.1) {
- cout << n << "\t" << i << "\t" << setprecision(8) << Set.epsilon[n].lambda[i] << "\t" << Set.epsilon[n].prev_value[i] << "\t" << Set.epsilon[n].value[i] << "\t"
- << Set.epsilon[n].value_infty << "\t" << setprecision(16) << f_Tln_conv_min[i] << "\t" << f_Tln_conv_plus[i]
- << endl;
- cout << Set.epsilon[n+1].prev_value << endl << endl << Tln1plusemineps[n+1] << endl << endl;
- cout << "dlambda: " << Set.epsilon[n+1].dlambda << endl << endl;
- for (int j = 0; j < Set.epsilon[n+1].Npts; ++j)
- cout << fplus_dlambda[n][i][j]/Set.epsilon[n+1].dlambda[j] << " ";
- cout << endl << endl;
- for (int j = 0; j < Set.epsilon[n+1].Npts; ++j)
- cout << Set.epsilon[n+1].prev_value[j] - Set.epsilon[n+1].value_infty + Tln1plusemineps[n+1][j] - Tln1pluseminepsinfty[n+1] << " ";
- cout << endl << endl;
- }
- */
+ DSet.epsilon[0].value[i] = (1.0 - 0.1 * i) * DSet.epsilon[0].value_infty + 0.1 * i * DSet.epsilon[0].value[i];
+ if (i > DSet.epsilon[0].Npts - 11)
+ DSet.epsilon[0].value[i] = (1.0 - 0.1 * (DSet.epsilon[0].Npts-1 - i)) * DSet.epsilon[0].value_infty
+ + 0.1 * (DSet.epsilon[0].Npts-1 - i) * DSet.epsilon[0].value[i];
- } // for (int i = 0...
-
- } // for (int n = 1...
-
- // All functions have now been iterated.
-
- // Now calculate diff:
-
- DP eps0i = 0.0;
- DP eps1i = 0.0;
-
- Set.diff = 0.0;
-
- for (int n = 0; n < Set.ntypes; ++n) {
- Set.epsilon[n].diff = 0.0;
- //sum_N += Set.epsilon[n].Npts;
- for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
- //Set.epsilon[n].diff += pow((Set.epsilon[n].value[i] - Set.epsilon[n].prev_value[i])
- // /ABACUS::max(1.0, fabs(Set.epsilon[n].value[i] + Set.epsilon[n].prev_value[i])), 2.0);
- //Set.epsilon[n].diff += fabs((Set.epsilon[n].value[i] - Set.epsilon[n].prev_value[i])
- // /ABACUS::max(1.0, fabs(Set.epsilon[n].value[i] + Set.epsilon[n].prev_value[i])));
- //Set.epsilon[n].diff += fabs(kBT * log((1.0 + exp(-fabs(Set.epsilon[n].value[i])/kBT))/(1.0 + exp(-fabs(Set.epsilon[n].prev_value[i])/kBT))));
- /*
- // This one was used in working version before delta f measure:
- Set.epsilon[n].diff += Set.epsilon[n].dlambda[i] *
- fabs(Set.epsilon[n].value[i] > 0.0 ? kBT * log((1.0 + exp(-Set.epsilon[n].value[i]/kBT))/(1.0 + exp(-Set.epsilon[n].prev_value[i]/kBT)))
- : (-Set.epsilon[n].value[i] + kBT * log(1.0 + exp(Set.epsilon[n].value[i]/kBT)))
- - (-Set.epsilon[n].prev_value[i] + kBT * log(1.0 + exp(Set.epsilon[n].prev_value[i]/kBT))));
- */
- // Measure based on delta f/delta epsilon:
- if (n == 0)
- Set.epsilon[n].diff += Set.epsilon[n].dlambda[i] *
- //(Set.epsilon[0].value[i] > 0.0 ? exp(-Set.epsilon[0].value[i]/kBT)/(1.0 + exp(-Set.epsilon[0].value[i]/kBT))
- // : 1.0/(1.0 + exp(Set.epsilon[0].value[i]/kBT)))
- //pow(Set.epsilon[0].value[i] > 0.0 ?
- // exp(-Set.epsilon[0].value[i]/kBT)/(1.0 + exp(-Set.epsilon[0].value[i]/kBT)) : 1.0/(1.0 + exp(Set.epsilon[0].value[i]/kBT)), 2.0)
- //* fabs(Set.epsilon[n].value[i] - Set.epsilon[n].prev_value[i]);
- (Set.epsilon[0].value[i] > 0.0 ?
- exp(-Set.epsilon[0].value[i]/kBT)/(1.0 + exp(-Set.epsilon[0].value[i]/kBT)) : 1.0/(1.0 + exp(Set.epsilon[0].value[i]/kBT)))
- * fabs(Set.epsilon[n].value[i] - Set.epsilon[n].prev_value[i]);
- else {
- eps0i = Set.epsilon[0].Return_Value(Set.epsilon[n].lambda[i]);
- eps1i = Set.epsilon[1].Return_Value(Set.epsilon[n].lambda[i]);
-
- Set.epsilon[n].diff += Set.epsilon[n].dlambda[i] *
- // Logic: simple 1/2 cascade
- (eps0i > 0.0 ? exp(-eps0i/kBT)/(1.0 + exp(-eps0i/kBT)) : 1.0/(1.0 + exp(eps0i/kBT)))
- * pow(0.5, n) //* (exp(-eps1i/kBT)/(1.0 + exp(-eps1i/kBT)))
- * fabs(Set.epsilon[n].value[i] - Set.epsilon[n].prev_value[i]);
- }
- //if (n == 0) cout << i << "\t" << Set.epsilon[n].value[i] << "\t" << Set.epsilon[n].prev_value[i]
- // << "\t" << Set.epsilon[n].value[i] - Set.epsilon[n].prev_value[i] << "\t";
- //if (n == 0 && i == Set.epsilon[n].Npts - 1) cout << endl;
- /*
- fabs(kBT * ((Set.epsilon[n].value[i] < 24.0 * kBT ? log(1.0 + exp(-Set.epsilon[n].value[i]/kBT))
- : exp(-fabs(Set.epsilon[n].value[i])/kBT))
- - (fabs(Set.epsilon[n].prev_value[i]) < 24.0 * kBT ? log(1.0 + exp(-fabs(Set.epsilon[n].prev_value[i])/kBT))
- : exp(-fabs(Set.epsilon[n].prev_value[i])/kBT))));
- */
}
- //Set.epsilon[n].diff /= Set.epsilon[n].Npts;
- Set.diff += Set.epsilon[n].diff;
- //cout << n << " " << Set.epsilon[n].diff << "\t";
- }
- //Set.diff /= Set.ntypes;
- //cout << endl;
+ // epsilon[0] is now fully iterated.
- return;
-}
+ // Now do the remaining epsilons:
-void Iterate_and_Extrapolate_2CBG_TBAE (Root_Density_Set& Set, Vect<Root_Density_Set>& IterSet, Vect<Vect<Vect_DP> >& a_n_dlambda,
- Vect<Vect<Vect_DP> >& fmin_dlambda, Vect<Vect<Vect_DP> >& fplus_dlambda, DP c_int, DP mu, DP Omega, DP kBT)
-{
- //
-
- int nfit = IterSet.size();
-
- for (int ifit = 0; ifit < nfit; ++ifit) {
- Iterate_2CBG_TBAE (Set, a_n_dlambda, fmin_dlambda, fplus_dlambda, c_int, mu, Omega, kBT);
- IterSet[ifit] = Set;
- }
-
- // Now extrapolate each value to infinite nr of iterations:
- Vect_DP density(nfit);
- Vect_DP oneoverP(nfit);
- DP deltalambda = 0.0;
- for (int ifit = 0; ifit < nfit; ++ifit) oneoverP[ifit] = 1.0/(1.0 + ifit*ifit);
- for (int n = 0; n < Set.ntypes; ++n)
- for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
- for (int ifit = 0; ifit < nfit; ++ifit) density[ifit] = IterSet[ifit].epsilon[n].value[i];
- polint (oneoverP, density, 0.0, Set.epsilon[n].value[i], deltalambda);
- }
-
- // Now iterate a few times to stabilize:
- for (int iint = 0; iint < 2; ++iint) Iterate_2CBG_TBAE(Set, a_n_dlambda, fmin_dlambda, fplus_dlambda, c_int, mu, Omega, kBT);
-
- return;
-}
-
-DP Refine_2CBG_Set (Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT, DP refine_fraction)
-{
- // This function replaces Set by a new set with more points, where
- // Tln(...) needs to be evaluated more precisely.
-
- // The return value is the max of delta_tni found.
-
- // First, calculate the needed Tln...
- Vect<Vect_DP> Tln1plusemineps(Set.ntypes);
- Vect_DP Tln1pluseminepsinfty(Set.ntypes);
-
- for (int n = 0; n < Set.ntypes; ++n) {
-
- Tln1plusemineps[n] = Vect_DP (0.0, Set.epsilon[n].Npts);
-
- for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
- Tln1plusemineps[n][i] = Set.epsilon[n].value[i] > 0.0 ?
- kBT * (Set.epsilon[n].value[i] < 24.0 * kBT ? log(1.0 + exp(-Set.epsilon[n].value[i]/kBT)) : exp(-Set.epsilon[n].value[i]/kBT))
- : -Set.epsilon[n].value[i] + kBT * log (1.0 + exp(Set.epsilon[n].value[i]/kBT));
- }
- Tln1pluseminepsinfty[n] = kBT * (Set.epsilon[n].value_infty < 24.0 * kBT ?
- log(1.0 + exp(-Set.epsilon[n].value_infty/kBT)) : exp(-Set.epsilon[n].value_infty/kBT));
- }
-
- // Now find the achieved delta_tni
- DP max_delta_tni_dlambda = 0.0;
- DP max_delta_tni_dlambda_toplevel = 0.0;
- DP sum_delta_tni_dlambda = 0.0;
- //DP tni = 0.0;
-
- Vect<Vect_DP> tni(Set.ntypes);
- Vect<Vect_DP> tni_ex(Set.ntypes);
-
- //Vect_DP delta_tni_dlambda(0.0, Set.Npts_total);
- //int delta_tni_counter = 0;
-
- DP measure_factor = 0.0;
- DP eps0i = 0.0;
- DP eps1i = 0.0;
-
- for (int n = 0; n < Set.ntypes; ++n) {
-
- tni[n] = Vect_DP (0.0, Set.epsilon[n].Npts);
- tni_ex[n] = Vect_DP (0.0, Set.epsilon[n].Npts); // extrapolation from adjacent points, to compare to obtained value
-
- for (int i = 1; i < Set.epsilon[n].Npts - 1; ++i) {
- //tni[n][i] = Tln1plusemineps[n][i] - Tln1pluseminepsinfty[n];
- //tni_ex[n][i] = ((Tln1plusemineps[n][i-1] - Tln1pluseminepsinfty[n]) * (Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i])
- // + (Tln1plusemineps[n][i+1] - Tln1pluseminepsinfty[n]) * (Set.epsilon[n].lambda[i] - Set.epsilon[n].lambda[i-1]))
- ///(Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i-1]);
- if (n == 0) {
- /*
- tni[n][i] = Set.epsilon[n].value[i] - pow(Set.epsilon[n].lambda[i], 2.0) + mu + Omega + Tln1plusemineps[n][i] - Tln1pluseminepsinfty[n];
- tni_ex[n][i] = ((Set.epsilon[n].value[i-1] - pow(Set.epsilon[n].lambda[i-1], 2.0) + mu + Omega +
- Tln1plusemineps[n][i-1] - Tln1pluseminepsinfty[n]) * (Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i])
- + (Set.epsilon[n].value[i+1] - pow(Set.epsilon[n].lambda[i+1], 2.0) + mu + Omega +
- Tln1plusemineps[n][i+1] - Tln1pluseminepsinfty[n]) * (Set.epsilon[n].lambda[i] - Set.epsilon[n].lambda[i-1]))
- /(Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i-1]);
- */
- /*
- // Working version:
- tni[n][i] = Tln1plusemineps[n][i];
- tni_ex[n][i] = (Tln1plusemineps[n][i-1] * (Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i])
- + Tln1plusemineps[n][i+1] * (Set.epsilon[n].lambda[i] - Set.epsilon[n].lambda[i-1]))
- /(Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i-1]);
- */
- // Measure based on delta f/delta epsilon:
- //measure_factor = Set.epsilon[0].value[i] > 0.0 ?
- //exp(-Set.epsilon[0].value[i]/kBT)/(1.0 + exp(-Set.epsilon[0].value[i]/kBT)) : 1.0/(1.0 + exp(Set.epsilon[0].value[i]/kBT));
- //measure_factor = pow(Set.epsilon[0].value[i] > 0.0 ? exp(-Set.epsilon[0].value[i]/kBT)/(1.0 + exp(-Set.epsilon[0].value[i]/kBT))
- // : 1.0/(1.0 + exp(Set.epsilon[0].value[i]/kBT)), 2.0);
- measure_factor = (Set.epsilon[0].value[i] > 0.0 ? exp(-Set.epsilon[0].value[i]/kBT)/(1.0 + exp(-Set.epsilon[0].value[i]/kBT))
- : 1.0/(1.0 + exp(Set.epsilon[0].value[i]/kBT)));
- }
- else {
- /*
- // This is the more natural choice, since delta(epsilon[n]) gets transferred more or less linearly to delta(epsilon[0]):
- tni[n][i] = Set.epsilon[n].value[i] - Set.epsilon[n].value_infty + Tln1plusemineps[n][i] - Tln1pluseminepsinfty[n];
- tni_ex[n][i] = ((Set.epsilon[n].value[i-1] - Set.epsilon[n].value_infty + Tln1plusemineps[n][i-1] - Tln1pluseminepsinfty[n])
- * (Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i])
- + (Set.epsilon[n].value[i+1] - Set.epsilon[n].value_infty + Tln1plusemineps[n][i+1] - Tln1pluseminepsinfty[n])
- * (Set.epsilon[n].lambda[i] - Set.epsilon[n].lambda[i-1]))
- /(Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i-1]);
- */
- /*
- tni[n][i] = Tln1plusemineps[n][i] - Tln1pluseminepsinfty[n];
- tni_ex[n][i] = ((Tln1plusemineps[n][i-1] - Tln1pluseminepsinfty[n]) * (Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i])
- + (Tln1plusemineps[n][i+1] - Tln1pluseminepsinfty[n]) * (Set.epsilon[n].lambda[i] - Set.epsilon[n].lambda[i-1]))
- /(Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i-1]);
- */
- // Measure based on delta f/delta epsilon:
- eps0i = Set.epsilon[0].Return_Value(Set.epsilon[n].lambda[i]);
- eps1i = Set.epsilon[1].Return_Value(Set.epsilon[n].lambda[i]);
-
- measure_factor = (eps0i > 0.0 ? exp(-eps0i/kBT)/(1.0 + exp(-eps0i/kBT)) : 1.0/(1.0 + exp(eps0i/kBT)))
- // Logic: simple 1/2 per level cascade down
- //* (exp(-eps1i/kBT)/(1.0 + exp(-eps1i/kBT)))
- * pow(0.5, n);
-
- }
-
- tni[n][i] = measure_factor * Set.epsilon[n].value[i];
- tni_ex[n][i] = measure_factor * (Set.epsilon[n].value[i-1] * (Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i])
- + Set.epsilon[n].value[i+1] * (Set.epsilon[n].lambda[i] - Set.epsilon[n].lambda[i-1]))
- /(Set.epsilon[n].lambda[i+1] - Set.epsilon[n].lambda[i-1]);
-
- max_delta_tni_dlambda = ABACUS::max(max_delta_tni_dlambda, fabs(tni[n][i] - tni_ex[n][i]) * Set.epsilon[n].dlambda[i]);
- if (n == Set.ntypes - 1)
- max_delta_tni_dlambda_toplevel = ABACUS::max(max_delta_tni_dlambda_toplevel, fabs(tni[n][i] - tni_ex[n][i]) * Set.epsilon[n].dlambda[i]);
- sum_delta_tni_dlambda += fabs(tni[n][i] - tni_ex[n][i]) * Set.epsilon[n].dlambda[i];
- }
- }
-
- //cout << "Before sort: " << endl << delta_tni_dlambda << endl;
- //delta_tni_dlambda.QuickSort();
- //cout << "After sort: " << endl << delta_tni_dlambda << endl;
- //max_delta_tni_dlambda = delta_tni_dlambda[int(delta_tni_dlambda.size() * (1.0 - refine_fraction))];
- //cout << "max_delta_tni_dlambda = " << max_delta_tni_dlambda << endl;//"\tindex = " << int(delta_tni_dlambda.size() * (1.0 - refine_fraction)) << endl;
-
- // We now determine the locations where we need to add points
- Vect<Vect<bool> > need_new_point_around(Set.ntypes);
- Vect<bool> need_to_extend_limit(false, Set.ntypes);
-
- for (int n = 0; n < Set.ntypes; ++n) {
-
- need_new_point_around[n] = Vect<bool> (false, Set.epsilon[n].Npts);
-
- for (int i = 1; i < Set.epsilon[n].Npts - 1; ++i) {
- if (fabs(tni[n][i] - tni_ex[n][i]) * Set.epsilon[n].dlambda[i] > (1.0 - refine_fraction) * max_delta_tni_dlambda) {
- need_new_point_around[n][i] = true;
- // Do also the symmetric ones... Require need...[n][i] = need...[n][Npts - 1 - i]
- need_new_point_around[n][Set.epsilon[n].Npts - 1 - i] = true;
- }
- }
-
- // Check boundary values; if too different from value_infty, extend limits
- if (n == 0) {
- //if (fabs(Tln1plusemineps[0][0]/Tln1pluseminepsinfty[n] - 1.0) * Set.epsilon[0].dlambda[0] > (1.0 - refine_fraction) * max_delta_tni_dlambda)
- //if (fabs(Tln1plusemineps[0][0]/Tln1pluseminepsinfty[n] - 1.0) > (1.0 - refine_fraction) * max_delta_tni_dlambda)
- //if (Tln1plusemineps[0][0] > (1.0 - refine_fraction) * max_delta_tni_dlambda)
- // Used in working version:
- //if (10000.0 * Tln1plusemineps[0][0] > max_delta_tni_dlambda/Set.epsilon[0].Npts)
- //need_to_extend_limit[0] = true;
- // Measure based on delta f/delta epsilon:
- if (exp(-Set.epsilon[0].value[0]/kBT) > 0.001 * max_delta_tni_dlambda)
- need_to_extend_limit[0] = true;
- }
- else
- //if (fabs(Set.epsilon[n].value[0]/Set.epsilon[n].value_infty - 1.0) * Set.epsilon[n].dlambda[0] > (1.0 - refine_fraction) * max_delta_tni_dlambda)
- //if (fabs(Set.epsilon[n].value[0]/Set.epsilon[n].value_infty - 1.0) > (1.0 - refine_fraction) * max_delta_tni_dlambda)
- // Used in working version:
- //if (10000.0 * fabs(Tln1plusemineps[n][0] - Tln1pluseminepsinfty[n]) > max_delta_tni_dlambda/Set.epsilon[n].Npts)
- // Measure deviation from asymptote for 10th element, since we smoothly put the i < 10 ones to the asymptote when damping:
- if (fabs(Set.epsilon[n].value[10] - Set.epsilon[n].value_infty) * Set.epsilon[0].dlambda[10] > max_delta_tni_dlambda)
- need_to_extend_limit[n] = true;
- }
-
- // Check if we need to add a level
- bool need_new_epsilon_n_function = false;
-
- // We add new levels if the integral a_n * Tln1plusemineps at the highest level differs too much from
- // the asymptotic value. Since such integrals appear for each point of the epsilon[0] function, these
- // errors should be compared to the individual delta_tni factors.
- DP a_2_Tln_conv_0_integ = 0.0;
- DP oneoverpi = 1.0/PI;
- DP twoovernc = 2.0/((Set.ntypes - 1) * c_int);
- int i0 = Set.epsilon[0].Npts/2;
- for (int j = 0; j < Set.epsilon[Set.ntypes - 1].Npts; ++j)
- a_2_Tln_conv_0_integ += (Tln1plusemineps[Set.ntypes - 1][j] - Tln1pluseminepsinfty[Set.ntypes - 1])
- * oneoverpi * (atan(twoovernc * (Set.epsilon[0].lambda[i0] - Set.epsilon[Set.ntypes - 1].lambda[j] + 0.5 * Set.epsilon[Set.ntypes - 1].dlambda[j]))
- - atan(twoovernc * (Set.epsilon[0].lambda[i0] - Set.epsilon[Set.ntypes - 1].lambda[j] - 0.5 * Set.epsilon[Set.ntypes - 1].dlambda[j])));
- // Add asymptotic parts: not necessary, identically 0
- //a_2_Tln_conv_0_integ += Tln1pluseminepsinfty[Set.ntypes - 1]
- //* (1.0 - (atan((Set.epsilon[Set.ntypes - 1].lambdamax - Set.epsilon[0].lambda[i0])/(0.5 * (Set.ntypes - 1) * c_int))
- // + atan((Set.epsilon[Set.ntypes - 1].lambdamax + Set.epsilon[0].lambda[i0])/(0.5 * (Set.ntypes - 1) * c_int)))/PI);
-
- // Compare to prediction for this integral based on value_infty, which is simply 0.
- // Count this difference Set.ntypes times over, since it cascades down all levels
- if (fabs(a_2_Tln_conv_0_integ) * Set.ntypes > max_delta_tni_dlambda) need_new_epsilon_n_function = true;
-
- //cout << "Toplevel check: fabs(integ)* ntypes = " << fabs(a_2_Tln_conv_0_integ) * Set.ntypes
- // << "\tmax tni = " << max_delta_tni_dlambda << "\tbool: " << (fabs(a_2_Tln_conv_0_integ) * Set.ntypes > max_delta_tni_dlambda) << endl;
-
- // Additionally, if the highest level needs updating, we automatically add new functions:
- for (int i = 0; i < Set.epsilon[Set.ntypes - 1].Npts; ++i)
- if (need_new_point_around[Set.ntypes - 1][i] || need_to_extend_limit[Set.ntypes - 1]) need_new_epsilon_n_function = true;
-
- // Finally, we also add functions if epsilon[n] itself is too different from epsilon[n](infty),
- // based on delta f/delta epsilon_n measure:
- //if (fabs(Set.epsilon[Set.ntypes - 1].value[Set.epsilon[Set.ntypes - 1].Npts/2] - Set.epsilon[Set.ntypes - 1].value_infty)
- // Next expression: replaced by following one
- //* exp(-(Set.epsilon[0].value[Set.epsilon[0].Npts/2] + Set.epsilon[Set.ntypes - 1].value[Set.epsilon[Set.ntypes - 1].Npts/2])/kBT)
- ///(1.0 + exp(-Set.epsilon[Set.ntypes - 1].value[Set.epsilon[Set.ntypes - 1].Npts/2]/kBT))
- //* exp(-Set.epsilon[Set.ntypes - 1].value[Set.epsilon[Set.ntypes - 1].Npts/2]/kBT)
- // /((1.0 + exp(Set.epsilon[0].value[Set.epsilon[0].Npts/2]/kBT)) * (1.0 + exp(-Set.epsilon[Set.ntypes - 1].value[Set.epsilon[Set.ntypes - 1].Npts/2]/kBT)))
- // Logic: simple 1/2 factor cascade
- //* pow(0.5, Set.ntypes)
- //* exp(-Set.epsilon[1].value[Set.epsilon[1].Npts/2]/kBT)
- ///((1.0 + exp(Set.epsilon[0].value[Set.epsilon[0].Npts/2]/kBT)) * (1.0 + exp(-Set.epsilon[1].value[Set.epsilon[1].Npts/2]/kBT)))
- // > max_delta_tni_dlambda) need_new_epsilon_n_function = true;
- /*
- cout << "New level ? " << fabs(Set.epsilon[Set.ntypes - 1].value[Set.epsilon[Set.ntypes - 1].Npts/2] - Set.epsilon[Set.ntypes - 1].value_infty)
- << "\t" << pow(0.5, Set.ntypes) << "\t" << fabs(Set.epsilon[Set.ntypes - 1].value[Set.epsilon[Set.ntypes - 1].Npts/2] - Set.epsilon[Set.ntypes - 1].value_infty)
- * pow(0.5, Set.ntypes) << "\t" << max_delta_tni_dlambda
- << "\t" << (fabs(Set.epsilon[Set.ntypes - 1].value[Set.epsilon[Set.ntypes - 1].Npts/2] - Set.epsilon[Set.ntypes - 1].value_infty)
- * pow(0.5, Set.ntypes) > max_delta_tni_dlambda)
- << "\t" << need_new_epsilon_n_function
- << "\t"
- //<< endl;
- ;
- */
- //if (max_delta_tni_dlambda_toplevel > pow(0.5, Set.ntypes) * max_delta_tni_dlambda && Set.ntypes < 100) need_new_epsilon_n_function = true;
- //cout << "New level above top level ? " << max_delta_tni_dlambda_toplevel << "\t" << max_delta_tni_dlambda << "\t"
- // << (max_delta_tni_dlambda_toplevel > 0.01 * max_delta_tni_dlambda) << endl;
-
- // Now insert the new points between existing points:
- Set.Insert_new_points (need_new_point_around);
-
- // Now extend the integration limits if needed:
- Set.Extend_limits (need_to_extend_limit);
-
- // If we add a level, we do it here:
- if (need_new_epsilon_n_function) {
- // Insert more than one function per cycle...
- Set.Insert_new_function(Asymptotic_2CBG_epsilon(Set.ntypes, Omega, kBT));
- Set.Insert_new_function(Asymptotic_2CBG_epsilon(Set.ntypes, Omega, kBT)); // CAREFUL !! ntypes is already updated
- Set.Insert_new_function(Asymptotic_2CBG_epsilon(Set.ntypes, Omega, kBT)); // CAREFUL !! ntypes is already updated
- Set.Insert_new_function(Asymptotic_2CBG_epsilon(Set.ntypes, Omega, kBT)); // CAREFUL !! ntypes is already updated;
- Set.Insert_new_function(Asymptotic_2CBG_epsilon(Set.ntypes, Omega, kBT)); // CAREFUL !! ntypes is already updated
- }
-
- //return(max_delta_tni_dlambda);
- return(sum_delta_tni_dlambda);
-}
-
-DP Calculate_Gibbs_Free_Energy (const Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT)
-{
- // Computes the Gibbs free energy, assuming that epsilon[0] is symmetric.
-
- // WORKING VERSION
- DP sum_f = 0.0;
- Vect_DP f(0.0, Set.epsilon[0].Npts);
- DP sum_f_check = 0.0;
- Vect_DP fcheck(0.0, Set.epsilon[0].Npts);
- DP sum_g_check = 0.0;
- Vect_DP gcheck(0.0, Set.epsilon[0].Npts);
- for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
- f[i] = (Set.epsilon[0].value[i] > 0.0 ? kBT* log(1.0 + exp(-Set.epsilon[0].value[i]/kBT))
- : -Set.epsilon[0].value[i] + kBT * log(1.0 + exp(Set.epsilon[0].value[i]/kBT)));
- sum_f += Set.epsilon[0].dlambda[i] * f[i];
- fcheck[i] = kBT * log(1.0 + exp(-(Set.epsilon[0].lambda[i] * Set.epsilon[0].lambda[i] - mu - Omega)/kBT));
- sum_f_check += Set.epsilon[0].dlambda[i] * fcheck[i];
- gcheck[i] = exp(-(Set.epsilon[0].lambda[i] * Set.epsilon[0].lambda[i])/kBT);
- sum_g_check += Set.epsilon[0].dlambda[i] * gcheck[i];
- }
-
- // Now add alpha curvature terms:
- for (int i = 1; i < Set.epsilon[0].Npts - 1; ++i)
- sum_f += pow(Set.epsilon[0].dlambda[i], 3.0) * ((f[i+1] - f[i])/(Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i])
- - (f[i] - f[i-1])/(Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[i-1]))
- /(12.0 * (Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i-1]));
-
- // Now add alpha curvature terms:
- DP sum_gcorralphacheck = 0.0;
- Vect_DP gcorr_alpha_check(0.0, Set.epsilon[0].Npts);
- for (int i = 1; i < Set.epsilon[0].Npts - 1; ++i) {
- //gcorr_alpha_check[i] = (pow(Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i], 3.0) - pow(Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[i-1], 3.0))
- //* ((gcheck[i+1] - gcheck[i]) * (Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[i-1])
- // - (gcheck[i] - gcheck[i-1]) * (Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i]))
- ///(24.0 * (Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i-1]) * (Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i])
- //* (Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[i-1]));
- gcorr_alpha_check[i] = (1.0/12.0) * pow(Set.epsilon[0].dlambda[i], 3.0)
- * ((gcheck[i+1] - gcheck[i]) * (Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[i-1])
- - (gcheck[i] - gcheck[i-1]) * (Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i]))
- /((Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i-1]) * (Set.epsilon[0].lambda[i+1] - Set.epsilon[0].lambda[i])
- * (Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[i-1]));
- sum_gcorralphacheck += gcorr_alpha_check[i];
- }
- //sum_f += sum_fcorr + sum_fcorralpha;
- //cout << sum_f << "\t" << sum_fcorr << "\t" << sum_fcorralpha << "\tRelative corr: " << sum_fcorr/sum_f << "\t" << sum_fcorralpha/sum_f << endl;
-
- /*
- // Original version:
- DP sum_f = 0.0;
- for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
- sum_f += Set.epsilon[0].dlambda[i] * (Set.epsilon[0].value[i] > 0.0 ? kBT* log(1.0 + exp(-Set.epsilon[0].value[i]/kBT))
- : -Set.epsilon[0].value[i] + kBT * log(1.0 + exp(Set.epsilon[0].value[i]/kBT)));
- //cout << Set.epsilon[0].lambda[i] << "\t" << Set.epsilon[0].value[i] << "\t" << (Set.epsilon[0].value[i] > 0.0 ? kBT * log(1.0 + exp(-Set.epsilon[0].value[i]/kBT))
- //: -Set.epsilon[0].value[i] + kBT * log(1.0 + exp(Set.epsilon[0].value[i]/kBT))) << endl;
- }
- */
-
- // Testing:
- int Npts_test = Set.epsilon[0].Npts;
- DP lambdamax_test = Set.epsilon[0].lambdamax;
- DP testsum = 0.0;
- DP testgauss = 0.0;
- DP lambda;
- DP dlambda;
- for (int i = 0; i < Npts_test; ++i) {
- lambda = lambdamax_test * (-Npts_test + 1.0 + 2*i)/Npts_test;
- dlambda = lambdamax_test * 2.0/Npts_test;
- testsum += kBT * log(1.0 + exp(-(lambda*lambda - mu - Omega)/kBT)) * dlambda;
- testgauss += exp(-lambda*lambda/kBT) * dlambda;
- }
-
- //cout << "Test1: " << Npts_test << "\t" << lambdamax_test << "\t" << -testsum/twoPI << "\t" << testgauss/sqrt(PI * kBT) << endl;
- /*
- cout << setprecision(16) << "Npts = " << Set.epsilon[0].Npts << "\tlambdamax = " << Set.epsilon[0].lambdamax
- << "\tf = " << -sum_f/twoPI << "\tGaussian: " << sum_g_check/sqrt(PI * kBT) << "\ttestGauss = " << testgauss/sqrt(PI * kBT) << endl;
- cout << setprecision(16) << Set.epsilon[0].dlambda.sum() << "\t" << Set.epsilon[0].lambdamax * 2.0 << endl;
- cout << gcheck << endl << endl;
- */
- /*
- // Output a test file:
- ofstream outfile_test;
- outfile_test.open("Test_Gauss.dat");
- outfile_test.precision(16);
- DP gauss1 = 0.0;
- DP gauss1beta = 0.0;
- DP gauss1alpha = 0.0;
- DP gauss2 = 0.0;
- for (int i = 0; i < Npts_test; ++i) {
- lambda = lambdamax_test * (-Npts_test + 1.0 + 2*i)/Npts_test;
- gauss1 += Set.epsilon[0].dlambda[i] * gcheck[i];
- //gauss1beta += Set.epsilon[0].dlambda[i] * gcheck[i] + gcorr_check[i];
- gauss1alpha += Set.epsilon[0].dlambda[i] * gcheck[i] + gcorr_alpha_check[i];
- gauss2 += dlambda * exp(-lambda*lambda/kBT);
- outfile_test << Set.epsilon[0].lambda[i] << "\t" << Set.epsilon[0].dlambda[i] << "\t" << gcheck[i] << "\t" << gauss1 << "\t" << gauss1alpha
- << "\t" << lambda << "\t" << exp(-lambda*lambda/kBT) << "\t" << gauss2 << endl;
- }
- outfile_test.close();
- char a;
- //cout << "Done..." << endl;
- //cin >> a;
- */
- /*
- Npts_test = Set.epsilon[0].Npts * 2;
- lambdamax_test = Set.epsilon[0].lambdamax;
- testsum = 0.0;
- testgauss = 0.0;
-
- for (int i = 0; i < Npts_test; ++i) {
- lambda = lambdamax_test * (-Npts_test + 1.0 + 2*i)/Npts_test;
- dlambda = lambdamax_test * 2.0/Npts_test;
- testsum += kBT * log(1.0 + exp(-(lambda*lambda - mu - Omega)/kBT)) * dlambda;
- testgauss += exp(-lambda*lambda/kBT) * dlambda;
- }
-
- //cout << "Test2: " << Npts_test << "\t" << lambdamax_test << "\t" << -testsum/twoPI << "\t" << testgauss/sqrt(PI * kBT) << endl;
-
- Npts_test = Set.epsilon[0].Npts * 2;
- lambdamax_test = Set.epsilon[0].lambdamax;
- testsum = 0.0;
- testgauss = 0.0;
-
- for (int i = 0; i < Npts_test; ++i) {
- lambda = lambdamax_test * (-Npts_test + 1.0 + 2*i)/Npts_test;
- dlambda = lambdamax_test * 2.0/Npts_test;
- testsum += kBT * log(1.0 + exp(-(lambda*lambda - mu - Omega)/kBT)) * dlambda;
- testgauss += exp(-lambda*lambda/kBT) * dlambda;
- }
-
- //cout << "Test3: " << Npts_test << "\t" << lambdamax_test << "\t" << -testsum/twoPI << "\t" << testgauss/sqrt(PI * kBT) << endl;
-
- Npts_test = Set.epsilon[0].Npts * 2;
- lambdamax_test = Set.epsilon[0].lambdamax;
- testsum = 0.0;
- testgauss = 0.0;
-
- for (int i = 0; i < Npts_test; ++i) {
- lambda = lambdamax_test * (-Npts_test + 1.0 + 2*i)/Npts_test;
- dlambda = lambdamax_test * (-Npts_test + 1.0 + 2*i + 2.0)/Npts_test - lambdamax_test * (-Npts_test + 1.0 + 2*i)/Npts_test;
- testsum += kBT * log(1.0 + exp(-(lambda*lambda - mu - Omega)/kBT)) * dlambda;
- testgauss += exp(-lambda*lambda/kBT) * dlambda;
- }
-
- //cout << "Test4: " << Npts_test << "\t" << lambdamax_test << "\t" << -testsum/twoPI << "\t" << testgauss/sqrt(PI * kBT) << endl;
-
- Npts_test = Set.epsilon[0].Npts * 4;
- lambdamax_test = Set.epsilon[0].lambdamax * 1;
- testsum = 0.0;
- testgauss = 0.0;
-
- for (int i = 0; i < Npts_test; ++i) {
- lambda = lambdamax_test * (-Npts_test + 1.0 + 2*i)/Npts_test;
- dlambda = lambdamax_test * 2.0/Npts_test;
- testsum += kBT * log(1.0 + exp(-(lambda*lambda - mu - Omega)/kBT)) * dlambda;
- testgauss += exp(-lambda*lambda/kBT) * dlambda;
- }
-
- //cout << "Test5: " << Npts_test << "\t" << lambdamax_test << "\t" << -testsum/twoPI << "\t" << testgauss/sqrt(PI * kBT) << endl;
- */
-
- return(-sum_f/twoPI);
-}
-
-DP Calculate_dGibbs_dchempot (const Root_Density_Set& DSet, const Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT)
-{
- // This calculates the derivative of the Gibbs free energy with respect to either of the two chemical potential,
- // given the fundametal set Set for eps and DSet for either deps_du or deps_dOmega.
-
- DP sum_f = 0.0;
- Vect_DP f(0.0, Set.epsilon[0].Npts);
-
- for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
- f[i] = DSet.epsilon[0].value[i] * (Set.epsilon[0].value[i] > 0.0 ? exp(-Set.epsilon[0].value[i]/kBT)/(1.0 + exp(-Set.epsilon[0].value[i]/kBT))
- : 1.0/(1.0 + exp(Set.epsilon[0].value[i]/kBT)));
- sum_f += DSet.epsilon[0].dlambda[i] * f[i];
- }
-
- // Now add alpha curvature terms:
- for (int i = 1; i < DSet.epsilon[0].Npts - 1; ++i)
- sum_f += pow(DSet.epsilon[0].dlambda[i], 3.0) * ((f[i+1] - f[i])/(DSet.epsilon[0].lambda[i+1] - DSet.epsilon[0].lambda[i])
- - (f[i] - f[i-1])/(DSet.epsilon[0].lambda[i] - DSet.epsilon[0].lambda[i-1]))
- /(12.0 * (DSet.epsilon[0].lambda[i+1] - DSet.epsilon[0].lambda[i-1]));
-
- return(sum_f/twoPI);
-}
-
-//void Build_a_n_dlambda (Vect<Vect<Vect_DP> >& a_n_dlambda, const Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT)
-Vect<Vect<Vect_DP> > Build_a_n_dlambda (const Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT)
-{
- DP oneoverpi = 1.0/PI;
- DP oneoverc = 1.0/c_int;
- //DP oneovertwoc = 0.5/c_int;
- //DP oneovercsq = oneoverc * oneoverc;
- DP twoovernc = 2.0/c_int;
- //DP oneovernc;
- //DP oneoverncsq;
-
- // First define some useful functions:
- //Vect<Vect_DP> midlambdaleft(Set.ntypes); // 0.5 * (lambda[n][j-1] + lambda[n][j])
-
- for (int n = 0; n < Set.ntypes; ++n) {
-
- //midlambdaleft[n] = Vect_DP (0.0, Set.epsilon[n].Npts);
-
- for (int i = 1; i < Set.epsilon[n].Npts; ++i) {
- ////midlambdaleft[n][i] = 0.5 * (Set.epsilon[n].lambda[i-1] + Set.epsilon[n].lambda[i]);
- //midlambdaleft[n][i] = Set.epsilon[n].lambda[i] - 0.5 * Set.epsilon[n].dlambda[i]);
- }
- } // for (int n = 0...)
-
- //Vect<Vect<Vect_DP> > a_n_dlambda(Set.epsilon[0].Npts);
-
- Vect<Vect<Vect_DP> > a_n_dlambda(Set.epsilon[0].Npts);
- for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
- a_n_dlambda[i] = Vect<Vect_DP>(Set.ntypes);
- for (int n = 0; n < Set.ntypes; ++n) {
- a_n_dlambda[i][n] = Vect_DP(0.0, Set.epsilon[n].Npts);
- }
- }
-
- for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
- //a_n_dlambda[i] = Vect<Vect_DP> (Set.ntypes);
-
- // Do n == 0 separately:
- //a_n_dlambda[i][0] = Vect_DP (0.0, Set.epsilon[0].Npts);
- /*
- a_n_dlambda[i][0][0] = Set.epsilon[0].dlambda[0] * oneoverpi * c_int/(pow(Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[0], 2.0) + c_int*c_int);
- a_n_dlambda[i][0][Set.epsilon[0].Npts - 1] = Set.epsilon[0].dlambda[Set.epsilon[0].Npts - 1] * oneoverpi
- * c_int/(pow(Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[Set.epsilon[0].Npts - 1], 2.0) + c_int*c_int);
- for (int j = 1; j < Set.epsilon[0].Npts - 1; ++j)
- //a_n_dlambda[i][0][j] = oneoverpi * (atan((Set.epsilon[0].lambda[i] - midlambdaleft[0][j]) * oneoverc)
- // - atan((Set.epsilon[0].lambda[i] - midlambdaleft[0][j+1]) * oneoverc));
- a_n_dlambda[i][0][j] = oneoverpi * atan(oneovertwoc * (Set.epsilon[0].lambda[j+1] - Set.epsilon[0].lambda[j-1])
- /(1.0 + oneovercsq * (Set.epsilon[0].lambda[i] - midlambdaleft[0][j])
- * (Set.epsilon[0].lambda[i] - midlambdaleft[0][j+1])));
- */
- for (int j = 0; j < Set.epsilon[0].Npts; ++j)
- // CANNOT USE THE NEXT FORM !! a_n_dlambda is then possibly negative.
- //a_n_dlambda[i][0][j] = oneoverpi * atan(oneoverc * Set.epsilon[0].dlambda[j]
- // /(1.0 + oneovercsq * (Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[j] - 0.5 * Set.epsilon[0].dlambda[j])
- // * (Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[j] + 0.5 * Set.epsilon[0].dlambda[j])));
- a_n_dlambda[i][0][j] = oneoverpi * (atan(oneoverc * (Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[j] + 0.5 * Set.epsilon[0].dlambda[j]))
- - atan(oneoverc * (Set.epsilon[0].lambda[i] - Set.epsilon[0].lambda[j] - 0.5 * Set.epsilon[0].dlambda[j])));
-
- //if (fabs(a_n_dlambda[i][0].sum() - 1.0) > 1.0e-12) cout << "Error in sum a_n for n = " << 0 << " i = " << i << "\tsum = "
- // << a_n_dlambda[i][0].sum() << endl << endl << a_n_dlambda[i][0] << endl << endl;
-
- // Now do n > 0:
for (int n = 1; n < Set.ntypes; ++n) {
- //a_n_dlambda[i][n] = Vect_DP (0.0, Set.epsilon[n].Npts);
- //a_n_dlambda[i][n][0] = Set.epsilon[n].dlambda[0] * 0.5 * n * oneoverpi * c_int
- ///(pow(Set.epsilon[0].lambda[i] - Set.epsilon[n].lambda[0], 2.0) + 0.25 * n * n * c_int*c_int);
- //a_n_dlambda[i][n][Set.epsilon[n].Npts - 1] = Set.epsilon[n].dlambda[Set.epsilon[n].Npts - 1] * 0.5 * n * oneoverpi * c_int
- // /(pow(Set.epsilon[0].lambda[i] - Set.epsilon[n].lambda[Set.epsilon[n].Npts - 1], 2.0) + 0.25 * n * n * c_int*c_int);
- twoovernc = 2.0/(n * c_int);
- //oneovernc = 1.0/(n * c_int);
- //oneoverncsq = oneovernc * oneovernc;
- //for (int j = 1; j < Set.epsilon[n].Npts - 1; ++j) {
- for (int j = 0; j < Set.epsilon[n].Npts; ++j) {
- //a_n_dlambda[i][n][j] = oneoverpi * (atan(twoovernc * (Set.epsilon[0].lambda[i] - midlambdaleft[n][j]))
- // - atan(twoovernc * (Set.epsilon[0].lambda[i] - midlambdaleft[n][j+1])));
- // CANNOT USE THE NEXT FORM !! a_n_dlambda is then possibly negative.
- //a_n_dlambda[i][n][j] = oneoverpi * atan(oneovernc * (Set.epsilon[n].lambda[j+1] - Set.epsilon[n].lambda[j-1])
- // /(1.0 + oneoverncsq * (2.0 * Set.epsilon[0].lambda[i] - Set.epsilon[n].lambda[j-1] - Set.epsilon[n].lambda[j])
- // * (2.0 * Set.epsilon[0].lambda[i] - Set.epsilon[n].lambda[j+1] - Set.epsilon[n].lambda[j])));
- a_n_dlambda[i][n][j] = oneoverpi * (atan(twoovernc * (Set.epsilon[0].lambda[i] - Set.epsilon[n].lambda[j] + 0.5 * Set.epsilon[n].dlambda[j]))
- - atan(twoovernc * (Set.epsilon[0].lambda[i] - Set.epsilon[n].lambda[j] - 0.5 * Set.epsilon[n].dlambda[j])));
+ Vect_DP f_depsover_conv_min (0.0, Set.epsilon[n].Npts); // 'down' convolution
+ Vect_DP f_depsover_conv_plus (0.0, Set.epsilon[n].Npts); // 'up' convolution
+
+ Vect_DP fmin(0.0, Set.epsilon[n-1].Npts);
+ Vect_DP fplus(0.0, Set.epsilon[ABACUS::min(n+1, Set.ntypes - 1)].Npts);
+
+ for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
+ f_depsover_conv_min[i] = 0.0;
+ f_depsover_conv_plus[i] = 0.0;
+
+ // 'down' convolutions
+ if (n == 1) {
+
+ for (int j = 0; j < Set.epsilon[0].Npts; ++j) {
+ fmin[j] = depsover1plusepluseps[0][j]
+ * fmin_dlambda[n][i][j];
+ f_depsover_conv_min[i] -= fmin[j]; // Careful ! - sign here
+ }
+ } // if (n == 1)
+
+ else { // if (n != 1)
+
+ for (int j = 0; j < Set.epsilon[n - 1].Npts; ++j) {
+ fmin[j] = (depsover1plusemineps[n-1][j] - depsover1pluseminepsinfty[n-1])
+ * fmin_dlambda[n][i][j];
+ f_depsover_conv_min[i] += fmin[j];
+ }
+ } // if (n != 1)
+
+
+ // 'up' convolutions
+ if (n < Set.ntypes - 1) {
+
+ for (int j = 0; j < Set.epsilon[n+1].Npts; ++j) {
+ fplus[j] = (depsover1plusemineps[n+1][j] - depsover1pluseminepsinfty[n+1])
+ * fplus_dlambda[n][i][j];
+ f_depsover_conv_plus[i] += fplus[j];
+ }
+
+ } // if (n < Set.ntypes - 1...
+
+ // otherwise, we put the function to 1/2 times depsover... of epsilon[n+1] at infinity, minus the same:
+ else f_depsover_conv_plus[i] = 0.0;
+
+ // Do some damping:
+ DSet.epsilon[n].value[i] = 0.1 * DSet.epsilon[n].prev_value[i]
+ + 0.9 * (DSet.epsilon[n].value_infty + f_depsover_conv_min[i] + f_depsover_conv_plus[i]);
+ // Force boundary values to asymptotes: force boundary 10 points on each side
+ if (i < 10)
+ DSet.epsilon[n].value[i] = (1.0 - 0.1 * i) * DSet.epsilon[n].value_infty + 0.1 * i * DSet.epsilon[n].value[i];
+ if (i > DSet.epsilon[n].Npts - 11)
+ DSet.epsilon[n].value[i] = (1.0 - 0.1 * (DSet.epsilon[n].Npts-1 - i)) * DSet.epsilon[n].value_infty
+ + 0.1 * (DSet.epsilon[n].Npts-1 - i) * DSet.epsilon[n].value[i];
+
+ } // for (int i = 0...
+
+ } // for (int n = 1...
+
+ // All functions have now been iterated.
+
+ // Now calculate diff:
+
+ DSet.diff = 0.0;
+
+ for (int n = 0; n < DSet.ntypes; ++n) {
+ DSet.epsilon[n].diff = 0.0;
+ for (int i = 0; i < DSet.epsilon[n].Npts; ++i) {
+ DSet.epsilon[n].diff += DSet.epsilon[n].dlambda[i] *
+ fabs((DSet.epsilon[n].value[i] - DSet.epsilon[n].prev_value[i]) * depsover1plusepluseps[n][i]);
}
- } // for (int n
- } // for (int i
-
- return(a_n_dlambda);
-}
-
-//void Build_fmin_dlambda (Vect<Vect<Vect_DP> >& fmin_dlambda, const Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT)
-Vect<Vect<Vect_DP> > Build_fmin_dlambda (const Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT)
-{
- DP oneoverpi = 1.0/PI;
- //DP oneoverc = 1.0/c_int;
- //DP twoovernc = 2.0/c_int;
- DP pioverc = PI/c_int;
- DP twopioverc = 2.0*PI/c_int;
- DP piovertwoc = 0.5 * pioverc;
-
- Vect<Vect<Vect_DP> > fmin_dlambda(Set.ntypes);
- for (int n = 0; n < Set.ntypes; ++n) {
- fmin_dlambda[n] = Vect<Vect_DP> (Set.epsilon[n].Npts);
- for (int i = 0; i < Set.epsilon[n].Npts; ++i)
- fmin_dlambda[n][i] = Vect_DP (0.0, Set.epsilon[ABACUS::max(n-1, 0)].Npts);
- }
-
- for (int n = 1; n < Set.ntypes; ++n) {
- for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
- /*
- fmin_dlambda[n][i][0] = (Set.epsilon[n-1].dlambda[0]/c_int)
- * (Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[0] > 0.0 ?
- exp(-pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[0]))
- /(1.0 + exp(-twopioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[0])))
- :
- exp(pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[0]))
- /(1.0 + exp(twopioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[0]))));
- //cosh(pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[0])));
-
- fmin_dlambda[n][i][Set.epsilon[n-1].Npts - 1] = (Set.epsilon[n-1].dlambda[Set.epsilon[n-1].Npts - 1]/c_int)
- * (Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[Set.epsilon[n-1].Npts - 1] > 0.0 ?
- exp(-pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[Set.epsilon[n-1].Npts - 1]))
- /(1.0 + exp(-twopioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[Set.epsilon[n-1].Npts - 1])))
- :
- exp(pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[Set.epsilon[n-1].Npts - 1]))
- /(1.0 + exp(twopioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[Set.epsilon[n-1].Npts - 1]))));
- ///(c_int * cosh(pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[Set.epsilon[n-1].Npts - 1])));
- for (int j = 1; j < Set.epsilon[n-1].Npts - 1; ++j) {
- if (Set.epsilon[n].lambda[i] >= Set.epsilon[n-1].lambda[j])
- fmin_dlambda[n][i][j] = oneoverpi * atan((exp(pioverc * (-Set.epsilon[n].lambda[i] + 0.5 * (Set.epsilon[n-1].lambda[j] + Set.epsilon[n-1].lambda[j+1])))
- - exp(pioverc * (-Set.epsilon[n].lambda[i] + 0.5 * (Set.epsilon[n-1].lambda[j] + Set.epsilon[n-1].lambda[j-1]))))
- /(1.0 + exp(pioverc * (-2.0 * Set.epsilon[n].lambda[i] + Set.epsilon[n-1].lambda[j]
- + 0.5 * (Set.epsilon[n-1].lambda[j-1] + Set.epsilon[n-1].lambda[j+1])))));
- else
- fmin_dlambda[n][i][j] = oneoverpi * atan((exp(pioverc * (Set.epsilon[n].lambda[i] - 0.5 * (Set.epsilon[n-1].lambda[j] + Set.epsilon[n-1].lambda[j-1])))
- - exp(pioverc * (Set.epsilon[n].lambda[i] - 0.5 * (Set.epsilon[n-1].lambda[j] + Set.epsilon[n-1].lambda[j+1]))))
- /(1.0 + exp(pioverc * (2.0 * Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[j]
- - 0.5 * (Set.epsilon[n-1].lambda[j-1] + Set.epsilon[n-1].lambda[j+1])))));
- }
-
-
- // Boundary points: to ensure stability, make sure that \int_{-\infty}^{\infty} fmin_dlambda(., ., lambda) = 1/2.
- // For j == 0, assume lambda[j-1] = -infinity:
- int j = 0;
- fmin_dlambda[n][i][j] = oneoverpi * atan(exp(pioverc * (-Set.epsilon[n].lambda[i] + 0.5 * (Set.epsilon[n-1].lambda[j] + Set.epsilon[n-1].lambda[j+1]))));
- //fmin_dlambda[n][i][j] = oneoverpi * atan(exp(pioverc * (-Set.epsilon[n].lambda[i] + Set.epsilon[n-1].lambda[j] + 0.5 * Set.epsilon[n-1].dlambda[j])));
- // For j == Npts - 1, assume lambda[Npts] = infinity:
- j = Set.epsilon[n-1].Npts - 1;
- fmin_dlambda[n][i][j] = oneoverpi * atan(exp(pioverc * (Set.epsilon[n].lambda[i] - 0.5 * (Set.epsilon[n-1].lambda[j] + Set.epsilon[n-1].lambda[j-1]))));
- //fmin_dlambda[n][i][j] = oneoverpi * atan(exp(pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[j] - 0.5 * Set.epsilon[n-1].dlambda[j])));
- */
-
- for (int j = 0; j < Set.epsilon[n-1].Npts; ++j)
- fmin_dlambda[n][i][j] = oneoverpi * atan(exp(-pioverc * fabs(Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[j]))
- * 2.0 * sinh(piovertwoc * Set.epsilon[n-1].dlambda[j])
- /(1.0 + exp(-twopioverc * fabs(Set.epsilon[n].lambda[i] - Set.epsilon[n-1].lambda[j]))));
-
- } // for i
- } // for n
-
- return(fmin_dlambda);
-}
-
-//void Build_fplus_dlambda (Vect<Vect<Vect_DP> >& fplus_dlambda, const Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT)
-Vect<Vect<Vect_DP> > Build_fplus_dlambda (const Root_Density_Set& Set, DP c_int, DP mu, DP Omega, DP kBT)
-{
- DP oneoverpi = 1.0/PI;
- //DP oneoverc = 1.0/c_int;
- //DP twoovernc = 2.0/c_int;
- DP pioverc = PI/c_int;
- DP twopioverc = 2.0*PI/c_int;
- DP piovertwoc = 0.5 * pioverc;
-
- Vect<Vect<Vect_DP> > fplus_dlambda(Set.ntypes);
- for (int n = 0; n < Set.ntypes; ++n) {
- fplus_dlambda[n] = Vect<Vect_DP> (Set.epsilon[n].Npts);
- for (int i = 0; i < Set.epsilon[n].Npts; ++i)
- fplus_dlambda[n][i] = Vect_DP (0.0, Set.epsilon[ABACUS::min(n+1, Set.ntypes - 1)].Npts);
- }
-
- for (int n = 0; n < Set.ntypes - 1; ++n) {
- for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
- /*
- fplus_dlambda[n][i][0] = (Set.epsilon[n+1].dlambda[0]/c_int)
- * (Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[0] > 0.0 ?
- exp(-pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[0]))
- /(1.0 + exp(-twopioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[0])))
- :
- exp(pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[0]))
- /(1.0 + exp(twopioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[0]))));
- //cosh(pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[0])));
- fplus_dlambda[n][i][Set.epsilon[n+1].Npts - 1] = (Set.epsilon[n+1].dlambda[Set.epsilon[n+1].Npts - 1]/c_int)
- * (Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[Set.epsilon[n+1].Npts - 1] > 0.0 ?
- exp(-pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[Set.epsilon[n+1].Npts - 1]))
- /(1.0 + exp(-twopioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[Set.epsilon[n+1].Npts - 1])))
- :
- exp(pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[Set.epsilon[n+1].Npts - 1]))
- /(1.0 + exp(twopioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[Set.epsilon[n+1].Npts - 1]))));
- ///(c_int * cosh(pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[Set.epsilon[n+1].Npts - 1])));
- for (int j = 1; j < Set.epsilon[n+1].Npts - 1; ++j) {
- if (Set.epsilon[n].lambda[i] >= Set.epsilon[n+1].lambda[j])
- fplus_dlambda[n][i][j] = oneoverpi * atan((exp(pioverc * (-Set.epsilon[n].lambda[i] + 0.5 * (Set.epsilon[n+1].lambda[j] + Set.epsilon[n+1].lambda[j+1])))
- - exp(pioverc * (-Set.epsilon[n].lambda[i] + 0.5 * (Set.epsilon[n+1].lambda[j] + Set.epsilon[n+1].lambda[j-1]))))
- /(1.0 + exp(pioverc * (-2.0 * Set.epsilon[n].lambda[i] + Set.epsilon[n+1].lambda[j]
- + 0.5 * (Set.epsilon[n+1].lambda[j-1] + Set.epsilon[n+1].lambda[j+1])))));
- else
- fplus_dlambda[n][i][j] = oneoverpi * atan((exp(pioverc * (Set.epsilon[n].lambda[i] - 0.5 * (Set.epsilon[n+1].lambda[j] + Set.epsilon[n+1].lambda[j-1])))
- - exp(pioverc * (Set.epsilon[n].lambda[i] - 0.5 * (Set.epsilon[n+1].lambda[j] + Set.epsilon[n+1].lambda[j+1]))))
- /(1.0 + exp(pioverc * (2.0 * Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[j]
- - 0.5 * (Set.epsilon[n+1].lambda[j-1] + Set.epsilon[n+1].lambda[j+1])))));
- }
-
- // Boundary points: to ensure stability, make sure that \int_{-\infty}^{\infty} fmin_dlambda(., ., lambda) = 1/2.
- // For j == 0, assume lambda[j-1] = -infinity:
- int j = 0;
- fplus_dlambda[n][i][j] = oneoverpi * atan(exp(pioverc * (-Set.epsilon[n].lambda[i] + 0.5 * (Set.epsilon[n+1].lambda[j] + Set.epsilon[n+1].lambda[j+1]))));
- //fplus_dlambda[n][i][j] = oneoverpi * atan(exp(pioverc * (-Set.epsilon[n].lambda[i] + Set.epsilon[n+1].lambda[j] + 0.5 * Set.epsilon[n+1].dlambda[j])));
- // For j == Npts - 1, assume lambda[Npts] = infinity:
- j = Set.epsilon[n+1].Npts - 1;
- fplus_dlambda[n][i][j] = oneoverpi * atan(exp(pioverc * (Set.epsilon[n].lambda[i] - 0.5 * (Set.epsilon[n+1].lambda[j] + Set.epsilon[n+1].lambda[j-1]))));
- //fplus_dlambda[n][i][j] = oneoverpi * atan(exp(pioverc * (Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[j] - 0.5 * Set.epsilon[n+1].dlambda[j])));
- */
- for (int j = 0; j < Set.epsilon[n+1].Npts; ++j)
- fplus_dlambda[n][i][j] = oneoverpi * atan(exp(-pioverc * fabs(Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[j]))
- * 2.0 * sinh(piovertwoc * Set.epsilon[n+1].dlambda[j])
- /(1.0 + exp(-twopioverc * fabs(Set.epsilon[n].lambda[i] - Set.epsilon[n+1].lambda[j]))));
+ DSet.diff += DSet.epsilon[n].diff;
}
+
+ return;
}
- return(fplus_dlambda);
-}
+ Root_Density_Set Solve_2CBG_deps_dchempot (int option, Root_Density_Set& TBA_Set, DP c_int, DP mu, DP Omega, DP kBT,
+ int Max_Secs, ofstream& LOG_outfile, bool Save_data)
+ {
+ // This solves the 2CBG deps/dmu (option == 0) or deps/dOmega (option == 1).
-//void Solve_2CBG_TBAE_via_refinements (Root_Density_Set& TBA_Set, DP c_int, DP mu, DP Omega, DP kBT, int Max_Secs, ofstream& LOG_outfile)
-Root_Density_Set Solve_2CBG_TBAE_via_refinements (DP c_int, DP mu, DP Omega, DP kBT, int Max_Secs, ofstream& LOG_outfile, bool Save_data)
-{
- // This solves the 2CBG TBAE as best as possible given the time constraint.
+ clock_t StartTime, StopTime;
- clock_t StartTime = clock();
+ int Max_CPU_ticks = 98 * (Max_Secs - 10) * CLOCKS_PER_SEC/100; // give 30 seconds to wrap up, assume we time to 2% accuracy.
- //int maxcycles = 5;
+ // Set basic precision needed:
+ DP running_prec = TBA_Set.diff;
- int Max_CPU_ticks = 98 * (Max_Secs - 0) * CLOCKS_PER_SEC/100; // give 30 seconds to wrap up, assume we time to 2% accuracy.
+ // We start by converging simplified sets, with fewer points:
- // Set basic precision needed:
- DP running_prec = 1.0;
+ Root_Density_Set TBA_Set_comp = TBA_Set.Return_Compressed_and_Matched_Set(1.0);
- DP refine_fraction = 0.5; // value fraction of points to be refined
+ Root_Density_Set DSet = TBA_Set; // this will be the final function return
+ Root_Density_Set DSet_comp = TBA_Set_comp;
- // Set basic number of types needed:
- int ntypes_needed = int(kBT * log(kBT/1.0e-14)/Omega);
- int ntypes = ABACUS::max(ntypes_needed, 1);
- ntypes = ABACUS::min(ntypes, 10);
+ // Set the asymptotics of the TBA_fns:
+ Set_2CBG_deps_dchempot_Asymptotics (option, TBA_Set_comp, DSet_comp, mu, Omega, kBT);
+ Set_2CBG_deps_dchempot_Asymptotics (option, TBA_Set, DSet, mu, Omega, kBT);
- //cout << "ntypes = " << ntypes << endl;
+ // Now, start by 'converging' the comp set:
- if (Save_data)
- if (ntypes >= 10) LOG_outfile << "WARNING: ntypes needs to be quite high for c_int = " << c_int << " mu = " << mu << " Omega = " << Omega
- << " kBT = " << kBT << ". Set to " << ntypes << ", ideally needed: "
- << ntypes_needed << ". Accuracy might be incorrectly evaluated." << endl;
+ // Initiate the functions:
+ Initiate_2CBG_deps_dchempot_Functions (DSet_comp);
- DP lambdamax = 10.0 + sqrt(ABACUS::max(1.0, kBT * 36.0 + mu + Omega)); // such that exp(-(lambdamax^2 - mu - Omega)/T) <~ machine_eps
- int Npts = 50;
- //int Npts = ABACUS::max(200, int(2 * lambdamax)); // For stability, we need *all* dlambda < 2. Choose max(dlambda) = 1 here for safety.
- //if (Npts < int(2 * lambdamax))
- //LOG_outfile << "WARNING: dlambda = " << 2.0 * lambdamax/Npts << " might be too large to ensure numerical stability of iterations." << endl;
- Vect_INT Npts_init(Npts, ntypes);
- //Vect_DP lambdamax_init(c_int * 10.0, ntypes); // such that exp(-pi *lambdamax/c) <~ machine_eps
- // We let the number of points fall off with increasing level n:
- //for (int n = 1; n < ntypes; ++n) Npts_init[n] = ABACUS::max(100, 2*int(Npts/(n+1.0))); // DON'T !! Unstable.
- if (Save_data) LOG_outfile << "Npts (basic) set to " << Npts_init << endl;
+ Vect<Vect<Vect_DP> > a_n_dlambda_comp = Build_a_n_dlambda (TBA_Set_comp, c_int, mu, Omega, kBT);
+ Vect<Vect<Vect_DP> > fmin_dlambda_comp = Build_fmin_dlambda (TBA_Set_comp, c_int, mu, Omega, kBT);
+ Vect<Vect<Vect_DP> > fplus_dlambda_comp = Build_fplus_dlambda (TBA_Set_comp, c_int, mu, Omega, kBT);
- Vect_DP lambdamax_init(lambdamax, ntypes); // such that exp(-pi *lambdamax/c) <~ machine_eps
- Npts_init[0] = 1 * Npts; // give more precision to lowest level
- lambdamax_init[0] = 10.0 + sqrt(ABACUS::max(1.0, kBT * 36.0 + mu + Omega)); // such that exp(-(lambdamax^2 - mu - Omega)/T) <~ machine_eps
- Root_Density_Set TBA_Set (ntypes, Npts_init, lambdamax_init);
- //TBA_Set = Root_Density_Set(ntypes, Npts, lambdamax);
+ int CPU_ticks = 0;
- // Set the asymptotics of the TBA_fns:
+ int niter_comp = 0;
- Set_2CBG_Asymptotics (TBA_Set, mu, Omega, kBT);
+ do {
- // Initiate the functions:
+ StartTime = clock();
+ Iterate_2CBG_deps_dchempot (option, DSet_comp, TBA_Set_comp,
+ a_n_dlambda_comp, fmin_dlambda_comp, fplus_dlambda_comp, c_int, mu, Omega, kBT);
+ niter_comp++;
+ StopTime = clock();
+ CPU_ticks += StopTime - StartTime;
- Initiate_2CBG_TBA_Functions (TBA_Set, mu, Omega);
+ } while (CPU_ticks < Max_CPU_ticks/2 && (niter_comp < 100 || DSet_comp.diff > running_prec));
+ // use at most half the time, keep rest for later.
- clock_t StopTime = clock();
- clock_t Cycle_StartTime, Cycle_StopTime;
-
- int CPU_ticks = StopTime - StartTime;
-
- int ncycles = 0;
- int niter_tot = 0;
-
- do {
-
- StartTime = clock();
-
- Cycle_StartTime = clock();
-
- //TBA_Set.Save("Test1.dat");
-
- // The running precision is an estimate of the accuracy of the free energy integral.
- // Refine... returns sum_delta_tni_dlambda, so running prec is estimated as...
- running_prec = Refine_2CBG_Set (TBA_Set, c_int, mu, Omega, kBT, refine_fraction);
-
- //TBA_Set.Save("Test2.dat");
-
- //cout << "Waiting..." << endl;
- //char a; cin >> a;
+ DSet.Match_Densities(DSet_comp);
Vect<Vect<Vect_DP> > a_n_dlambda = Build_a_n_dlambda (TBA_Set, c_int, mu, Omega, kBT);
Vect<Vect<Vect_DP> > fmin_dlambda = Build_fmin_dlambda (TBA_Set, c_int, mu, Omega, kBT);
Vect<Vect<Vect_DP> > fplus_dlambda = Build_fplus_dlambda (TBA_Set, c_int, mu, Omega, kBT);
- StopTime = clock();
-
- CPU_ticks += StopTime - StartTime;
-
int niter = 0;
- int niter_max = ncycles == 0 ? 300 : 300;
-
- // For extrapolations:
- Vect<Root_Density_Set> IterSet(4);
do {
-
- //TBA_Set.Save("Test2.dat");
-
StartTime = clock();
- //if (ncycles <= 100) {
- //if (ncycles <= 0) {
- if (niter <= 10 || niter > 100) {
- //Iterate_2CBG_TBAE (TBA_Set, c_int, mu, Omega, kBT);
- Iterate_2CBG_TBAE (TBA_Set, a_n_dlambda, fmin_dlambda, fplus_dlambda, c_int, mu, Omega, kBT);
- //cout << "iteration " << niter << "\tepsilon[0](0) = " << TBA_Set.epsilon[0].value[TBA_Set.epsilon[0].Npts/2]
- // << "\tdelta epsilon[0](0) = " << TBA_Set.epsilon[0].value[TBA_Set.epsilon[0].Npts/2] - TBA_Set.epsilon[0].prev_value[TBA_Set.epsilon[0].Npts/2]
- // << "\tdiff[0] = " << TBA_Set.epsilon[0].diff << "\tdiff[1] = " << TBA_Set.epsilon[1].diff
- // << "\tdiff[ntypes - 1] = " << TBA_Set.epsilon[TBA_Set.ntypes - 1].diff << "\tdiff = " << TBA_Set.diff << endl;
- niter++;
- }
- else {
- Iterate_and_Extrapolate_2CBG_TBAE (TBA_Set, IterSet, a_n_dlambda, fmin_dlambda, fplus_dlambda, c_int, mu, Omega, kBT);
- //cout << "extrap it " << niter << "\tepsilon[0](0) = " << TBA_Set.epsilon[0].value[TBA_Set.epsilon[0].Npts/2]
- // << "\tdelta epsilon[0](0) = "
- // << TBA_Set.epsilon[0].value[TBA_Set.epsilon[0].Npts/2] - TBA_Set.epsilon[0].prev_value[TBA_Set.epsilon[0].Npts/2]
- // << "\tdiff = " << TBA_Set.diff << endl;
- niter += 6;
- }
-
- //TBA_Set.Save("Test3.dat");
- //cout << "Niter = " << niter << "\tdiff = " << TBA_Set.diff << "\trunning_prec " << running_prec;
- //for (int n = 0; n < TBA_Set.ntypes; ++n) cout << "\t" << TBA_Set.epsilon[n].diff;
- //cout << endl;
- //if (ncycles >= 0) { char b; cin >> b;}
-
+ Iterate_2CBG_deps_dchempot (option, DSet, TBA_Set, a_n_dlambda, fmin_dlambda, fplus_dlambda, c_int, mu, Omega, kBT);
+ niter++;
StopTime = clock();
CPU_ticks += StopTime - StartTime;
- //} while (niter < 20 || niter < niter_max && TBA_Set.diff > running_prec && CPU_ticks < Max_CPU_ticks);
- //} while (niter < 20 || niter < niter_max && TBA_Set.diff > 1.0e-10 * TBA_Set.Npts_total && CPU_ticks < Max_CPU_ticks);
- } while (niter < 5 || niter < niter_max && TBA_Set.diff > 0.1 * running_prec && CPU_ticks < Max_CPU_ticks);
+ } while (CPU_ticks < Max_CPU_ticks && DSet_comp.diff > 1.0e-4 * running_prec);
+
+
+ // We're done !!
if (Save_data) {
- LOG_outfile << "ncycles = " << ncycles << "\trunning_prec = " << running_prec << "\t niter = " << niter
- << "\tntypes = " << TBA_Set.ntypes << "\tNpts ";
- for (int n = 0; n < TBA_Set.ntypes; ++n) LOG_outfile << TBA_Set.epsilon[n].Npts << " ";
- //for (int n = 0; n < TBA_Set.ntypes; ++n) LOG_outfile << TBA_Set.epsilon[n].value_infty << " ";
- LOG_outfile << "\tNpts_total = " << TBA_Set.Npts_total << endl
- << "\tdiff = " << TBA_Set.diff << "\tGSE = " << Calculate_Gibbs_Free_Energy (TBA_Set, c_int, mu, Omega, kBT) << endl;
+ LOG_outfile << "deps_dchempot, option == " << option << endl;
+ LOG_outfile << "c_int " << c_int << "\tmu " << mu << "\tOmega " << Omega << "\tkBT " << kBT
+ << "\trunning_prec " << running_prec << " niter_comp " << niter_comp << " niter_full " << niter
+ << "\tntypes " << DSet.ntypes << "\tdiff " << DSet.diff << endl;
}
- ncycles++;
- niter_tot += niter;
+ return(DSet);
+ }
- if (niter == niter_max) {
- if (Save_data) LOG_outfile << "Not able to improve functions enough after " << niter_max << " iterations." << endl;
- //break;
+
+ TBA_Data_2CBG Solve_2CBG_TBAE_via_refinements (DP c_int, DP mu, DP Omega, DP kBT, int Max_Secs, bool Save_data)
+ {
+ // This solves the 2CBG TBAE as best as possible given the time constraint.
+
+ stringstream TBA_stringstream;
+ string TBA_string;
+ stringstream Dmu_stringstream;
+ string Dmu_string;
+ stringstream DOmega_stringstream;
+ string DOmega_string;
+ stringstream LOG_stringstream;
+ string LOG_string;
+ stringstream GFE_stringstream;
+ string GFE_string;
+
+ TBA_stringstream << "EPS_2CBG_c_" << c_int << "_mu_" << mu << "_Omega_" << Omega
+ << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".dat";
+ Dmu_stringstream << "EPS_2CBG_c_" << c_int << "_mu_" << mu << "_Omega_" << Omega
+ << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".dmu";
+ DOmega_stringstream << "EPS_2CBG_c_" << c_int << "_mu_" << mu << "_Omega_" << Omega
+ << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".dOm";
+ LOG_stringstream << "EPS_2CBG_c_" << c_int << "_mu_" << mu << "_Omega_" << Omega
+ << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".log";
+ GFE_stringstream << "GFE_2CBG_c_" << c_int << "_mu_" << mu << "_Omega_" << Omega
+ << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".dat";
+
+ TBA_string = TBA_stringstream.str();
+ const char* TBA_Cstr = TBA_string.c_str();
+
+ Dmu_string = Dmu_stringstream.str();
+ const char* Dmu_Cstr = Dmu_string.c_str();
+
+ DOmega_string = DOmega_stringstream.str();
+ const char* DOmega_Cstr = DOmega_string.c_str();
+
+ LOG_string = LOG_stringstream.str();
+ const char* LOG_Cstr = LOG_string.c_str();
+
+ GFE_string = GFE_stringstream.str();
+ const char* GFE_Cstr = GFE_string.c_str();
+
+ ofstream LOG_outfile;
+ ofstream GFE_outfile;
+
+ if (Save_data) {
+ LOG_outfile.open(LOG_Cstr);
+ LOG_outfile.precision(6);
+
+ GFE_outfile.open(GFE_Cstr);
+ GFE_outfile.precision(16);
}
- Cycle_StopTime = clock();
-
- } while (CPU_ticks < Max_CPU_ticks - 2.0*(Cycle_StopTime - Cycle_StartTime));
- // Allow a new cycle only if there is time, assuming new cycle time < 2* last one
-
- if (Save_data) {
- LOG_outfile << "c_int " << c_int << "\tmu " << mu << "\tOmega " << Omega << "\tkBT " << kBT
- << "\tncycles = " << ncycles << "\trunning_prec = " << running_prec << "\t niter_tot = " << niter_tot
- << "\tntypes = " << TBA_Set.ntypes << "\tdiff = " << TBA_Set.diff << endl << "\tNpts ";
- for (int n = 0; n < TBA_Set.ntypes; ++n) LOG_outfile << TBA_Set.epsilon[n].Npts << " ";
- //for (int n = 0; n < TBA_Set.ntypes; ++n) LOG_outfile << TBA_Set.epsilon[n].value_infty << " ";
- LOG_outfile << "\tNpts_total = " << TBA_Set.Npts_total << endl;
- }
-
- return(TBA_Set);
- //return;
-}
-
-
-// Iterative procedures for deps/dmu or /dOmega:
-void Iterate_2CBG_deps_dchempot (int option, Root_Density_Set& DSet, const Root_Density_Set& Set,
- Vect<Vect<Vect_DP> >& a_n_dlambda, Vect<Vect<Vect_DP> >& fmin_dlambda,
- Vect<Vect<Vect_DP> >& fplus_dlambda, DP c_int, DP mu, DP Omega, DP kBT)
-{
- // Produces a new Root_Density_Set for depsilon/dmu (option == 0) or depsilon/dOmega (option == 1) from a previous iteration.
- // Does NOT add types or change Npts, lambdamax values.
-
- //DP oneoverc = 1.0/c_int;
- //DP twoovernc = 2.0/c_int;
-
- // First define some useful functions:
- Vect<Vect_DP> depsover1plusemineps(Set.ntypes);
- Vect<Vect_DP> depsover1plusepluseps(Set.ntypes);
- Vect_DP depsover1pluseminepsinfty(Set.ntypes);
- Vect_DP depsover1pluseplusepsinfty(Set.ntypes);
-
- for (int n = 0; n < Set.ntypes; ++n) {
-
- depsover1plusemineps[n] = Vect_DP (0.0, Set.epsilon[n].Npts);
- depsover1plusepluseps[n] = Vect_DP (0.0, Set.epsilon[n].Npts);
-
- for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
- depsover1plusemineps[n][i] = Set.epsilon[n].value[i] > 0.0 ?
- DSet.epsilon[n].value[i]/(1.0 + exp(-Set.epsilon[n].value[i]/kBT)) :
- DSet.epsilon[n].value[i] * exp(Set.epsilon[n].value[i]/kBT)/(1.0 + exp(Set.epsilon[n].value[i]/kBT));
- depsover1plusepluseps[n][i] = Set.epsilon[n].value[i] > 0.0 ?
- DSet.epsilon[n].value[i] * exp(-Set.epsilon[n].value[i]/kBT)/(1.0 + exp(-Set.epsilon[n].value[i]/kBT)) :
- DSet.epsilon[n].value[i]/(1.0 + exp(Set.epsilon[n].value[i]/kBT));
-
- // Keep previous rapidities:
- DSet.epsilon[n].prev_value[i] = DSet.epsilon[n].value[i];
+ Root_Density_Set TBA_Set = Solve_2CBG_TBAE_via_refinements (c_int, mu, Omega, kBT, Max_Secs/3, LOG_outfile, Save_data);
+ if (Save_data) {
+ // Output the functions:
+ TBA_Set.Save(TBA_Cstr);
}
- depsover1pluseminepsinfty[n] = DSet.epsilon[n].value_infty/(1.0 + exp(-Set.epsilon[n].value_infty/kBT));
- depsover1pluseplusepsinfty[n] = DSet.epsilon[n].value_infty * exp(-Set.epsilon[n].value_infty/kBT)/(1.0 + exp(-Set.epsilon[n].value_infty/kBT));
- }
- //cout << "Here 0" << endl;
+ Root_Density_Set DSet_dmu =
+ Solve_2CBG_deps_dchempot (0, TBA_Set, c_int, mu, Omega, kBT, Max_Secs/3, LOG_outfile, Save_data);
+ if (Save_data) DSet_dmu.Save(Dmu_Cstr);
- // Now do the necessary convolutions for epsilon == epsilon[0].
- // For each value of lambda, do the convolutions:
- // Careful: the lambda's used for lambda (index i) are those of epsilon[0], the lambda' (index j) are for epsilon[n] !!
- Vect<Vect_DP> a_n_depsover_conv(Set.ntypes);
- for (int n = 0; n < Set.ntypes; ++n) {
- a_n_depsover_conv[n] = Vect_DP (0.0, Set.epsilon[0].Npts);
- Vect_DP f(0.0, Set.epsilon[n].Npts);
+ Root_Density_Set DSet_dOmega =
+ Solve_2CBG_deps_dchempot (1, TBA_Set, c_int, mu, Omega, kBT, Max_Secs/3, LOG_outfile, Save_data);
+ if (Save_data) DSet_dOmega.Save(DOmega_Cstr);
- for (int i = 0; i < Set.epsilon[0].Npts; ++i) {
- a_n_depsover_conv[n][i] = 0.0;
+ DP f = Calculate_Gibbs_Free_Energy (TBA_Set, c_int, mu, Omega, kBT);
+ DP dfdmu = Calculate_dGibbs_dchempot (DSet_dmu, TBA_Set, c_int, mu, Omega, kBT);
+ DP dfdOm = Calculate_dGibbs_dchempot (DSet_dOmega, TBA_Set, c_int, mu, Omega, kBT);
- for (int j = 0; j < Set.epsilon[n].Npts; ++j) {
- f[j] = depsover1plusepluseps[n][j] * a_n_dlambda[i][n][j];
- a_n_depsover_conv[n][i] += f[j];
- }
+ if (Save_data)
+ GFE_outfile << f << "\t" << TBA_Set.diff
+ << "\t" << dfdmu << "\t" << dfdOm << "\t" << 0.5 * (-dfdmu - dfdOm) << "\t" << 0.5 * (-dfdmu + dfdOm)
+ << endl;
+
+ else cout << setprecision(16) << f << "\t" << 0.5 * (-dfdmu - dfdOm) << "\t" << 0.5 * (-dfdmu + dfdOm);
+
+ if (Save_data) {
+ LOG_outfile.close();
+ GFE_outfile.close();
}
- } // for (int n... We now have all the a_n * deps... at our disposal.
- // For n > nmax sum in RHS of BE for epsilon, assuming epsilon_n = epsilon_n^\infty in those cases:
- // Remember: nmax = Set.ntypes - 1
- DP Smaxsum = option == 0 ? 0.0 : 2.0 * ((Set.ntypes + 1.0) * exp(-2.0 * (Set.ntypes + 1.0) * Omega/kBT)/(1.0 - exp(-2.0 * (Set.ntypes + 1.0) * Omega/kBT))
- - Set.ntypes * exp(-2.0 * Set.ntypes * Omega/kBT)/(1.0 - exp(-2.0 * Set.ntypes * Omega/kBT)));
+ TBA_Data_2CBG answer;
+ answer.c_int = c_int;
+ answer.mu = mu;
+ answer.Omega = Omega;
+ answer.kBT = kBT;
+ answer.f = f;
+ answer.n1 = 0.5 * (-dfdmu - dfdOm);
+ answer.n2 = 0.5 * (-dfdmu + dfdOm);
- // Reconstruct the epsilon[0] function:
- for (int i = 0; i < DSet.epsilon[0].Npts; ++i) {
- DSet.epsilon[0].value[i] = -1.0;
-
- // Add the convolutions:
- for (int n = 0; n < Set.ntypes; ++n)
- DSet.epsilon[0].value[i] += a_n_depsover_conv[n][i];
- // Add the asymptotic parts of convolutions: n == 0 part is zero because of 1 + exp[epsilon[0] ] in denominator
- for (int n = 1; n < Set.ntypes; ++n)
- DSet.epsilon[0].value[i] += depsover1pluseplusepsinfty[n]
- * (1.0 - (atan((DSet.epsilon[n].lambdamax - DSet.epsilon[0].lambda[i])/(0.5 * n * c_int))
- + atan((DSet.epsilon[n].lambdamax + DSet.epsilon[0].lambda[i])/(0.5 * n * c_int)))/PI);
-
- // Add the leftover summation for species n > nmax, assuming epsilon_n = epsilon_n^\infty in those cases:
- DSet.epsilon[0].value[i] -= Smaxsum;
- /*
- if (DSet.epsilon[0].value[i] >= 0.0) {
- cout << "Warning: eps[0][" << i << "] >= 0.0, " << DSet.epsilon[0].prev_value[i] << "\t" << DSet.epsilon[0].value[i] << endl;
- DSet.epsilon[0].value[i] = DSet.epsilon[0].prev_value[i];
- }
- else
- */
- // Include some damping:
- DSet.epsilon[0].value[i] = 0.1 * DSet.epsilon[0].prev_value[i] + 0.9 * DSet.epsilon[0].value[i];
- // Force boundary values to asymptotes: force boundary 10 points on each side
- if (i < 10)
- DSet.epsilon[0].value[i] = (1.0 - 0.1 * i) * DSet.epsilon[0].value_infty + 0.1 * i * DSet.epsilon[0].value[i];
- if (i > DSet.epsilon[0].Npts - 11)
- DSet.epsilon[0].value[i] = (1.0 - 0.1 * (DSet.epsilon[0].Npts-1 - i)) * DSet.epsilon[0].value_infty + 0.1 * (DSet.epsilon[0].Npts-1 - i) * DSet.epsilon[0].value[i];
-
- }
- // epsilon[0] is now fully iterated.
-
- // Now do the remaining epsilons:
-
- for (int n = 1; n < Set.ntypes; ++n) {
-
- Vect_DP f_depsover_conv_min (0.0, Set.epsilon[n].Npts); // 'down' convolution
- Vect_DP f_depsover_conv_plus (0.0, Set.epsilon[n].Npts); // 'up' convolution
-
- // For n = ntypes, need:
- //DP em2OoT = exp(-2.0 * Omega/kBT);
- //int ntypes = DSet.ntypes;
- //DP depsover1pluseepsntypesinfty = option == 0 ? 0.0 : 2.0 * (1.0 - pow(em2OoT, ntypes+1.0))
- //* (ntypes * (1.0 - pow(em2OoT, ntypes+2.0)) - (ntypes + 2.0) * em2OoT * (1.0 - pow(em2OoT, DP(ntypes))))
- ///((1.0 - em2OoT) * (1.0 - pow(em2OoT, DP(ntypes))) * (1.0 - pow(em2OoT, ntypes + 2.0))) MISSING 1/1+exp...part
-
- Vect_DP fmin(0.0, Set.epsilon[n-1].Npts);
- Vect_DP fplus(0.0, Set.epsilon[ABACUS::min(n+1, Set.ntypes - 1)].Npts);
-
- for (int i = 0; i < Set.epsilon[n].Npts; ++i) {
- f_depsover_conv_min[i] = 0.0;
- f_depsover_conv_plus[i] = 0.0;
-
- // 'down' convolutions
-
- if (n == 1) {
-
- for (int j = 0; j < Set.epsilon[0].Npts; ++j) {
- fmin[j] = depsover1plusepluseps[0][j]
- * fmin_dlambda[n][i][j];
- f_depsover_conv_min[i] -= fmin[j]; // Careful ! - sign here
- }
- //if (i == 0 || i == 1)
- //cout << "i = " << i << ": " << endl << endl << fmin << endl << endl
- // << depsover1plusepluseps[0] << endl << endl << fmin_dlambda[n][i]
- //if (i < 10) cout << "Sum of fmin_dlambda[n][" << i << "]: " << fmin_dlambda[n][i].sum() << endl;
- } // if (n == 1)
-
- else { // if (n != 1)
-
- for (int j = 0; j < Set.epsilon[n - 1].Npts; ++j) {
- fmin[j] = (depsover1plusemineps[n-1][j] - depsover1pluseminepsinfty[n-1])
- * fmin_dlambda[n][i][j];
- f_depsover_conv_min[i] += fmin[j];
- }
- } // if (n != 1)
-
-
- // 'up' convolutions
- if (n < Set.ntypes - 1) {
-
- for (int j = 0; j < Set.epsilon[n+1].Npts; ++j) {
- fplus[j] = (depsover1plusemineps[n+1][j] - depsover1pluseminepsinfty[n+1])
- * fplus_dlambda[n][i][j];
- f_depsover_conv_plus[i] += fplus[j];
- }
-
- } // if (n < Set.ntypes - 1...
-
- // otherwise, we put the function to 1/2 times depsover... of epsilon[n+1] at infinity, minus the same:
- else f_depsover_conv_plus[i] = 0.0;
-
- //Set.epsilon[n].value[i] = Set.epsilon[n].value_infty + f_Tln_conv_min[i] + f_Tln_conv_plus[i];
- // Do some damping:
- DSet.epsilon[n].value[i] = 0.1 * DSet.epsilon[n].prev_value[i]
- + 0.9 * (DSet.epsilon[n].value_infty + f_depsover_conv_min[i] + f_depsover_conv_plus[i]);
- // Force boundary values to asymptotes: force boundary 10 points on each side
- if (i < 10)
- DSet.epsilon[n].value[i] = (1.0 - 0.1 * i) * DSet.epsilon[n].value_infty + 0.1 * i * DSet.epsilon[n].value[i];
- if (i > DSet.epsilon[n].Npts - 11)
- DSet.epsilon[n].value[i] = (1.0 - 0.1 * (DSet.epsilon[n].Npts-1 - i)) * DSet.epsilon[n].value_infty + 0.1 * (DSet.epsilon[n].Npts-1 - i) * DSet.epsilon[n].value[i];
-
- // if ((n == Set.ntypes - 1 || n == Set.ntypes - 2) && i == 0) {
- /*
- if (i == 0 && n < 2) {
- cout << "epsilon[" << n << "][0]: " << DSet.epsilon[n].value[i] << "\t" << DSet.epsilon[n].prev_value[i] << "\t"
- << DSet.epsilon[n].value_infty << "\t" << f_depsover_conv_min[i] << "\t" << f_depsover_conv_plus[i]
- //<< "\tepsilon[" << n << "][1]: " << DSet.epsilon[n].value[1] << "\t" << DSet.epsilon[n].prev_value[1] << "\t"
- // << DSet.epsilon[n].value_infty << "\t" << f_depsover_conv_min[1] << "\t" << f_depsover_conv_plus[1]
- << "\tepsilon[" << n << "][10]: " << DSet.epsilon[n].value[10] << "\t" << DSet.epsilon[n].prev_value[10] << "\t"
- << DSet.epsilon[n].value_infty << "\t" << f_depsover_conv_min[10] << "\t" << f_depsover_conv_plus[10]
- << endl;
- }
- */
- //if (i == 0) cout << "Check: level " << n << " value_infty = " << DSet.epsilon[n].value_infty << endl;
-
- } // for (int i = 0...
-
- } // for (int n = 1...
-
- // All functions have now been iterated.
-
- // Now calculate diff:
-
- DSet.diff = 0.0;
-
- for (int n = 0; n < DSet.ntypes; ++n) {
- DSet.epsilon[n].diff = 0.0;
- //sum_N += Set.epsilon[n].Npts;
- for (int i = 0; i < DSet.epsilon[n].Npts; ++i) {
- //Set.epsilon[n].diff += pow((Set.epsilon[n].value[i] - Set.epsilon[n].prev_value[i])
- // /ABACUS::max(1.0, fabs(Set.epsilon[n].value[i] + Set.epsilon[n].prev_value[i])), 2.0);
- //Set.epsilon[n].diff += fabs((Set.epsilon[n].value[i] - Set.epsilon[n].prev_value[i])
- // /ABACUS::max(1.0, fabs(Set.epsilon[n].value[i] + Set.epsilon[n].prev_value[i])));
- //DSet.epsilon[n].diff += fabs(((DSet.epsilon[n].value[i] - DSet.epsilon[n].prev_value[i])/(DSet.epsilon[n].value[i] + DSet.epsilon[n].prev_value[i]))
- // * depsover1plusepluseps[n][i]);
- DSet.epsilon[n].diff += DSet.epsilon[n].dlambda[i] *
- fabs((DSet.epsilon[n].value[i] - DSet.epsilon[n].prev_value[i]) * depsover1plusepluseps[n][i]);
- }
- //DSet.epsilon[n].diff /= DSet.epsilon[n].Npts;
- DSet.diff += DSet.epsilon[n].diff;
- //cout << n << " " << Set.epsilon[n].diff << "\t";
- }
- //DSet.diff /= Set.ntypes;
- //cout << endl;
-
- return;
-}
-
-/* IMPROVED VERSION BELOW
-Root_Density_Set Solve_2CBG_deps_dchempot (int option, const Root_Density_Set& TBA_Set, DP c_int, DP mu, DP Omega, DP kBT,
- int Max_Secs, ofstream& LOG_outfile, bool Save_data)
-{
- // This solves the 2CBG deps/dmu (option == 0) or deps/dOmega (option == 1).
-
- clock_t StartTime = clock();
-
- int Max_CPU_ticks = 98 * (Max_Secs - 10) * CLOCKS_PER_SEC/100; // give 30 seconds to wrap up, assume we time to 2% accuracy.
-
- // Set basic precision needed:
- DP running_prec = TBA_Set.diff;
-
- Root_Density_Set DSet = TBA_Set; // use same number of functions and points
-
- // Set the asymptotics of the TBA_fns:
-
- Set_2CBG_deps_dchempot_Asymptotics (option, TBA_Set, DSet, mu, Omega, kBT);
-
- // Initiate the functions:
-
- Initiate_2CBG_deps_dchempot_Functions (DSet);
-
- Vect<Vect<Vect_DP> > a_n_dlambda = Build_a_n_dlambda (TBA_Set, c_int, mu, Omega, kBT);
- Vect<Vect<Vect_DP> > fmin_dlambda = Build_fmin_dlambda (TBA_Set, c_int, mu, Omega, kBT);
- Vect<Vect<Vect_DP> > fplus_dlambda = Build_fplus_dlambda (TBA_Set, c_int, mu, Omega, kBT);
-
- clock_t StopTime = clock();
-
- int CPU_ticks = StopTime - StartTime;
-
- int niter = 0;
- int niter_min = 20;
- int niter_max = 2000;
-
- do {
- StartTime = clock();
- Iterate_2CBG_deps_dchempot (option, DSet, TBA_Set, a_n_dlambda, fmin_dlambda, fplus_dlambda, c_int, mu, Omega, kBT);
- niter++;
- StopTime = clock();
- CPU_ticks += StopTime - StartTime;
- //} while (niter < niter_min || niter < niter_max && DSet.diff > running_prec && CPU_ticks < Max_CPU_ticks);
- } while (CPU_ticks < Max_CPU_ticks); // Just do as many iterations as allowed by time.
-
- if (Save_data) {
- LOG_outfile << "deps_dchempot, option == " << option << endl;
- LOG_outfile << "c_int " << c_int << "\tmu " << mu << "\tOmega " << Omega << "\tkBT " << kBT
- << "\trunning_prec " << running_prec << " niter_tot " << niter
- << "\tntypes " << DSet.ntypes << "\tdiff " << DSet.diff << endl;
- }
- return(DSet);
-}
-*/
-Root_Density_Set Solve_2CBG_deps_dchempot (int option, Root_Density_Set& TBA_Set, DP c_int, DP mu, DP Omega, DP kBT,
- int Max_Secs, ofstream& LOG_outfile, bool Save_data)
-{
- // This solves the 2CBG deps/dmu (option == 0) or deps/dOmega (option == 1).
-
- clock_t StartTime, StopTime;
-
- int Max_CPU_ticks = 98 * (Max_Secs - 10) * CLOCKS_PER_SEC/100; // give 30 seconds to wrap up, assume we time to 2% accuracy.
-
- // Set basic precision needed:
- DP running_prec = TBA_Set.diff;
-
- // We start by converging simplified sets, with fewer points:
-
- //TBA_Set.Save("TBA_0.dat");
-
- Root_Density_Set TBA_Set_comp = TBA_Set.Return_Compressed_and_Matched_Set(1.0);
-
- //TBA_Set_comp.Save("TBA_comp.dat");
- //TBA_Set.Save("TBA_1.dat");
-
- Root_Density_Set DSet = TBA_Set; // this will be the final function return
- Root_Density_Set DSet_comp = TBA_Set_comp;
-
- // Set the asymptotics of the TBA_fns:
-
- //DSet_comp.Save("comp_0.dat");
-
- Set_2CBG_deps_dchempot_Asymptotics (option, TBA_Set_comp, DSet_comp, mu, Omega, kBT);
- Set_2CBG_deps_dchempot_Asymptotics (option, TBA_Set, DSet, mu, Omega, kBT);
-
- // Now, start by 'converging' the comp set:
-
- // Initiate the functions:
-
- //DSet_comp.Save("comp_1.dat");
-
- Initiate_2CBG_deps_dchempot_Functions (DSet_comp);
-
- //DSet_comp.Save("comp_2.dat");
-
- Vect<Vect<Vect_DP> > a_n_dlambda_comp = Build_a_n_dlambda (TBA_Set_comp, c_int, mu, Omega, kBT);
- Vect<Vect<Vect_DP> > fmin_dlambda_comp = Build_fmin_dlambda (TBA_Set_comp, c_int, mu, Omega, kBT);
- Vect<Vect<Vect_DP> > fplus_dlambda_comp = Build_fplus_dlambda (TBA_Set_comp, c_int, mu, Omega, kBT);
-
- //cout << "epsilon[0].Npts = " << TBA_Set.epsilon[0].Npts << endl;
-
- int CPU_ticks = 0;
-
- //DSet_comp.Save("comp_init.dat");
-
- int niter_comp = 0;
-
- do {
-
- //DSet_comp.Save("comp_a.dat");
-
- StartTime = clock();
- Iterate_2CBG_deps_dchempot (option, DSet_comp, TBA_Set_comp,
- a_n_dlambda_comp, fmin_dlambda_comp, fplus_dlambda_comp, c_int, mu, Omega, kBT);
- niter_comp++;
- StopTime = clock();
- CPU_ticks += StopTime - StartTime;
-
- //DSet_comp.Save("comp_b.dat");
- //char a;
- //cout << "Waiting for next DSet iteration..." << endl;
- //cin >> a;
-
- //} while (niter < niter_min || niter < niter_max && DSet.diff > running_prec && CPU_ticks < Max_CPU_ticks);
- //cout << niter << "\t" << DSet_eighth.diff << "\t";
- //} while (CPU_ticks < Max_CPU_ticks/2 && (DSet_comp.diff > running_prec || niter < 100));
- } while (CPU_ticks < Max_CPU_ticks/2 && (niter_comp < 100 || DSet_comp.diff > running_prec)); // use at most half the time, keep rest for later.
- //cout << endl;
- //cout << "c_int = " << c_int << "\tmu = " << mu << "\teighth: niter = " << niter << "\tdiff = " << DSet_eighth.diff << endl << endl;
-
- //DSet_comp.Save("comp_final.dat");
-
- DSet.Match_Densities(DSet_comp);
-
- //DSet.Save("full_init.dat");
-
- Vect<Vect<Vect_DP> > a_n_dlambda = Build_a_n_dlambda (TBA_Set, c_int, mu, Omega, kBT);
- Vect<Vect<Vect_DP> > fmin_dlambda = Build_fmin_dlambda (TBA_Set, c_int, mu, Omega, kBT);
- Vect<Vect<Vect_DP> > fplus_dlambda = Build_fplus_dlambda (TBA_Set, c_int, mu, Omega, kBT);
-
- //CPU_ticks = 0;
-
- int niter = 0;
-
- do {
- StartTime = clock();
- Iterate_2CBG_deps_dchempot (option, DSet, TBA_Set, a_n_dlambda, fmin_dlambda, fplus_dlambda, c_int, mu, Omega, kBT);
- niter++;
- StopTime = clock();
- CPU_ticks += StopTime - StartTime;
- //} while (niter < niter_min || niter < niter_max && DSet.diff > running_prec && CPU_ticks < Max_CPU_ticks);
- //cout << niter << "\t" << DSet.diff << "\t";
- //} while (CPU_ticks < Max_CPU_ticks/2 && DSet.diff > running_prec);
- } while (CPU_ticks < Max_CPU_ticks && DSet_comp.diff > 1.0e-4 * running_prec);
- //cout << endl;
- //cout << "c_int = " << c_int << "\tmu = " << mu << "\tfull: niter = " << niter << "\tdiff = " << DSet.diff << endl << endl;
-
- //DSet.Save("full_final.dat");
-
- // We're done !!
-
- if (Save_data) {
- LOG_outfile << "deps_dchempot, option == " << option << endl;
- LOG_outfile << "c_int " << c_int << "\tmu " << mu << "\tOmega " << Omega << "\tkBT " << kBT
- << "\trunning_prec " << running_prec << " niter_comp " << niter_comp << " niter_full " << niter
- << "\tntypes " << DSet.ntypes << "\tdiff " << DSet.diff << endl;
+ return(answer);
}
- //cout << "Done with first Dset... " << endl;
- //char a;
- //cin >> a;
+ void GFE_muscan_2CBG (DP c_int, DP mu_min, DP mu_max, DP Omega, DP kBT, int Npts_mu, int Max_Secs, bool Save_data)
+ {
+ DP dmu = (mu_max - mu_min)/(Npts_mu - 1);
- return(DSet);
-}
+ stringstream LOG_stringstream;
+ string LOG_string;
+ stringstream GFE_stringstream;
+ string GFE_string;
+ LOG_stringstream << "GFE_2CBG_c_" << c_int << "_mu_min_" << mu_min << "_mu_max_" << mu_max
+ << "_Npts_mu_" << Npts_mu << "_Omega_" << Omega << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".log";
+ GFE_stringstream << "GFE_2CBG_c_" << c_int << "_mu_min_" << mu_min << "_mu_max_" << mu_max
+ << "_Npts_mu_" << Npts_mu << "_Omega_" << Omega << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".dat";
-TBA_Data_2CBG Solve_2CBG_TBAE_via_refinements (DP c_int, DP mu, DP Omega, DP kBT, int Max_Secs, bool Save_data)
-{
- // This solves the 2CBG TBAE as best as possible given the time constraint.
+ LOG_string = LOG_stringstream.str();
+ const char* LOG_Cstr = LOG_string.c_str();
- //clock_t StartTime = clock();
+ GFE_string = GFE_stringstream.str();
+ const char* GFE_Cstr = GFE_string.c_str();
- //int Max_CPU_ticks = 98 * (Max_Secs - 10) * CLOCKS_PER_SEC/100; // give 10 seconds to wrap up, assume we time to 2% accuracy.
+ ofstream LOG_outfile;
+ ofstream GFE_outfile;
- stringstream TBA_stringstream;
- string TBA_string;
- stringstream Dmu_stringstream;
- string Dmu_string;
- stringstream DOmega_stringstream;
- string DOmega_string;
- stringstream LOG_stringstream;
- string LOG_string;
- stringstream GFE_stringstream;
- string GFE_string;
-
- TBA_stringstream << "EPS_2CBG_c_" << c_int << "_mu_" << mu << "_Omega_" << Omega << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".dat";
- Dmu_stringstream << "EPS_2CBG_c_" << c_int << "_mu_" << mu << "_Omega_" << Omega << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".dmu";
- DOmega_stringstream << "EPS_2CBG_c_" << c_int << "_mu_" << mu << "_Omega_" << Omega << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".dOm";
- LOG_stringstream << "EPS_2CBG_c_" << c_int << "_mu_" << mu << "_Omega_" << Omega << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".log";
- GFE_stringstream << "GFE_2CBG_c_" << c_int << "_mu_" << mu << "_Omega_" << Omega << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".dat";
-
- TBA_string = TBA_stringstream.str();
- const char* TBA_Cstr = TBA_string.c_str();
-
- Dmu_string = Dmu_stringstream.str();
- const char* Dmu_Cstr = Dmu_string.c_str();
-
- DOmega_string = DOmega_stringstream.str();
- const char* DOmega_Cstr = DOmega_string.c_str();
-
- LOG_string = LOG_stringstream.str();
- const char* LOG_Cstr = LOG_string.c_str();
-
- GFE_string = GFE_stringstream.str();
- const char* GFE_Cstr = GFE_string.c_str();
-
- ofstream LOG_outfile;
- ofstream GFE_outfile;
-
- if (Save_data) {
LOG_outfile.open(LOG_Cstr);
LOG_outfile.precision(6);
GFE_outfile.open(GFE_Cstr);
GFE_outfile.precision(16);
- }
- Root_Density_Set TBA_Set = Solve_2CBG_TBAE_via_refinements (c_int, mu, Omega, kBT, Max_Secs/3, LOG_outfile, Save_data);
- if (Save_data) {
- // Output the functions:
- TBA_Set.Save(TBA_Cstr);
- }
+ Root_Density_Set Scan_Set (10, 10, 10.0);;
+ Root_Density_Set Scan_dSet_dmu (10, 10, 10.0);;
+ Root_Density_Set Scan_dSet_dOmega (10, 10, 10.0);;
+ DP mu;
+ int Max_Secs_per_mu_pt = Max_Secs/Npts_mu;
- Root_Density_Set DSet_dmu = Solve_2CBG_deps_dchempot (0, TBA_Set, c_int, mu, Omega, kBT, Max_Secs/3, LOG_outfile, Save_data);
- if (Save_data) DSet_dmu.Save(Dmu_Cstr);
+ for (int imu = 0; imu < Npts_mu; ++imu) {
+ mu = mu_min + imu * dmu;
+ Scan_Set = Solve_2CBG_TBAE_via_refinements (c_int, mu, Omega, kBT, Max_Secs_per_mu_pt/3, LOG_outfile, Save_data);
- Root_Density_Set DSet_dOmega = Solve_2CBG_deps_dchempot (1, TBA_Set, c_int, mu, Omega, kBT, Max_Secs/3, LOG_outfile, Save_data);
- if (Save_data) DSet_dOmega.Save(DOmega_Cstr);
+ Scan_dSet_dmu = Solve_2CBG_deps_dchempot (0, Scan_Set, c_int, mu, Omega, kBT, Max_Secs_per_mu_pt/3,
+ LOG_outfile, Save_data);
- DP f = Calculate_Gibbs_Free_Energy (TBA_Set, c_int, mu, Omega, kBT);
- DP dfdmu = Calculate_dGibbs_dchempot (DSet_dmu, TBA_Set, c_int, mu, Omega, kBT);
- DP dfdOm = Calculate_dGibbs_dchempot (DSet_dOmega, TBA_Set, c_int, mu, Omega, kBT);
+ Scan_dSet_dOmega = Solve_2CBG_deps_dchempot (1, Scan_Set, c_int, mu, Omega, kBT, Max_Secs_per_mu_pt/3,
+ LOG_outfile, Save_data);
- if (Save_data)
- GFE_outfile << f << "\t" << TBA_Set.diff
- << "\t" << dfdmu << "\t" << dfdOm << "\t" << 0.5 * (-dfdmu - dfdOm) << "\t" << 0.5 * (-dfdmu + dfdOm)
- << endl;
+ DP dfdmu = Calculate_dGibbs_dchempot (Scan_dSet_dmu, Scan_Set, c_int, mu, Omega, kBT);
+ DP dfdOm = Calculate_dGibbs_dchempot (Scan_dSet_dOmega, Scan_Set, c_int, mu, Omega, kBT);
- else cout << setprecision(16) << f << "\t" << 0.5 * (-dfdmu - dfdOm) << "\t" << 0.5 * (-dfdmu + dfdOm);
+ GFE_outfile << mu << "\t" << Calculate_Gibbs_Free_Energy (Scan_Set, c_int, mu, Omega, kBT) << "\t" << Scan_Set.diff
+ << "\t" << dfdmu << "\t" << dfdOm << "\t" << 0.5 * (-dfdmu - dfdOm) << "\t" << 0.5 * (-dfdmu + dfdOm)
+ << endl;
+ } // for imu
- if (Save_data) {
LOG_outfile.close();
GFE_outfile.close();
+
+ return;
}
- TBA_Data_2CBG answer;
- answer.c_int = c_int;
- answer.mu = mu;
- answer.Omega = Omega;
- answer.kBT = kBT;
- answer.f = f;
- answer.n1 = 0.5 * (-dfdmu - dfdOm);
- answer.n2 = 0.5 * (-dfdmu + dfdOm);
-
- return(answer);
-}
-
-void GFE_muscan_2CBG (DP c_int, DP mu_min, DP mu_max, DP Omega, DP kBT, int Npts_mu, int Max_Secs, bool Save_data)
-{
- DP dmu = (mu_max - mu_min)/(Npts_mu - 1);
-
- stringstream LOG_stringstream;
- string LOG_string;
- stringstream GFE_stringstream;
- string GFE_string;
-
- LOG_stringstream << "GFE_2CBG_c_" << c_int << "_mu_min_" << mu_min << "_mu_max_" << mu_max
- << "_Npts_mu_" << Npts_mu << "_Omega_" << Omega << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".log";
- GFE_stringstream << "GFE_2CBG_c_" << c_int << "_mu_min_" << mu_min << "_mu_max_" << mu_max
- << "_Npts_mu_" << Npts_mu << "_Omega_" << Omega << "_kBT_" << kBT << "_Secs_" << Max_Secs << ".dat";
-
- LOG_string = LOG_stringstream.str();
- const char* LOG_Cstr = LOG_string.c_str();
-
- GFE_string = GFE_stringstream.str();
- const char* GFE_Cstr = GFE_string.c_str();
-
- ofstream LOG_outfile;
- ofstream GFE_outfile;
-
- LOG_outfile.open(LOG_Cstr);
- LOG_outfile.precision(6);
-
- GFE_outfile.open(GFE_Cstr);
- GFE_outfile.precision(16);
-
-
- Root_Density_Set Scan_Set (10, 10, 10.0);;
- Root_Density_Set Scan_dSet_dmu (10, 10, 10.0);;
- Root_Density_Set Scan_dSet_dOmega (10, 10, 10.0);;
- DP mu;
- int Max_Secs_per_mu_pt = Max_Secs/Npts_mu;
-
- for (int imu = 0; imu < Npts_mu; ++imu) {
- mu = mu_min + imu * dmu;
- Scan_Set = Solve_2CBG_TBAE_via_refinements (c_int, mu, Omega, kBT, Max_Secs_per_mu_pt/3, LOG_outfile, Save_data);
- //Solve_2CBG_TBAE_via_refinements (Scan_Set, c_int, mu, Omega, kBT, Max_Secs_per_mu_pt, LOG_outfile);
-
- Scan_dSet_dmu = Solve_2CBG_deps_dchempot (0, Scan_Set, c_int, mu, Omega, kBT, Max_Secs_per_mu_pt/3, LOG_outfile, Save_data);
-
- Scan_dSet_dOmega = Solve_2CBG_deps_dchempot (1, Scan_Set, c_int, mu, Omega, kBT, Max_Secs_per_mu_pt/3, LOG_outfile, Save_data);
-
- DP dfdmu = Calculate_dGibbs_dchempot (Scan_dSet_dmu, Scan_Set, c_int, mu, Omega, kBT);
- DP dfdOm = Calculate_dGibbs_dchempot (Scan_dSet_dOmega, Scan_Set, c_int, mu, Omega, kBT);
-
- GFE_outfile << mu << "\t" << Calculate_Gibbs_Free_Energy (Scan_Set, c_int, mu, Omega, kBT) << "\t" << Scan_Set.diff
- << "\t" << dfdmu << "\t" << dfdOm << "\t" << 0.5 * (-dfdmu - dfdOm) << "\t" << 0.5 * (-dfdmu + dfdOm)
- << endl;
- } // for imu
-
- LOG_outfile.close();
- GFE_outfile.close();
-
- return;
-}
-
} // namespace ABACUS
diff --git a/src/TBA/TBA_LiebLin.cc b/src/TBA/TBA_LiebLin.cc
index 5f322db..0a3c4b2 100644
--- a/src/TBA/TBA_LiebLin.cc
+++ b/src/TBA/TBA_LiebLin.cc
@@ -90,8 +90,6 @@ namespace ABACUS {
rho_GS = LiebLin_rho_GS (c_int, k_F, lambdamax, Npts, req_prec);
n_found = Density_GS (rho_GS);
- //cout << "k_F " << k_F << "\tn_found " << n_found << endl;
-
} while (fabs(dk_F) > req_prec && dk_F > 1.0/Npts
&& fabs(n - n_found) > req_prec && fabs(n - n_found) > 1.0/Npts);
@@ -189,23 +187,6 @@ namespace ABACUS {
// Finite T functions:
- /*
- // from ABACUS_TBA.h
-
- struct LiebLin_TBA_Solution {
-
- DP c_int;
- DP mu;
- DP nbar;
- DP kBT;
- Root_Density epsilon;
- Root_Density depsilon_dmu;
- Root_Density rho;
- Root_Density rhoh;
-
- LiebLin_TBA_Solution (DP c_int_ref, DP mu_ref, DP kBT_ref, int Npts_ref, DP req_diff, int Max_Secs);
- };
- */
LiebLin_TBA_Solution::LiebLin_TBA_Solution (DP c_int_ref, DP mu_ref, DP kBT_ref, DP req_diff, int Max_Secs)
: c_int(c_int_ref), mu(mu_ref), kBT(kBT_ref)
@@ -218,20 +199,10 @@ namespace ABACUS {
ebar = LiebLin_ebar_TBA (rho);
sbar = LiebLin_sbar_TBA (rho, rhoh);
}
- /*
- LiebLin_TBA_Solution::LiebLin_TBA_Solution (DP c_int_ref, DP mu_ref, DP kBT_ref, int Npts_ref, DP req_diff, int Max_Secs, const LiebLin_TBA_Solution& prev_sol)
- : c_int(c_int_ref), mu(mu_ref), kBT(kBT_ref)
- {
- epsilon = LiebLin_epsilon_TBA (c_int, mu, kBT, Npts_ref, req_diff, Max_Secs, prev_sol.epsilon);
- depsilon_dmu = LiebLin_depsilon_dmu_TBA (c_int, mu, kBT, Npts_ref, req_diff, Max_Secs, epsilon, prev_sol.depsilon_dmu);
- rho = LiebLin_rho_TBA (kBT, epsilon, depsilon_dmu);
- rhoh = LiebLin_rhoh_TBA (kBT, epsilon, depsilon_dmu);
- nbar = LiebLin_nbar_TBA (rho);
- }
- */
- LiebLin_TBA_Solution LiebLin_TBA_Solution_fixed_nbar_ebar (DP c_int, DP nbar_required, DP ebar_required, DP req_diff, int Max_Secs)
+ LiebLin_TBA_Solution LiebLin_TBA_Solution_fixed_nbar_ebar (DP c_int, DP nbar_required, DP ebar_required,
+ DP req_diff, int Max_Secs)
{
// This function finds the TBA solution for a required nbar and ebar (mean energy).
// We here try to triangulate the temperature; the chemical potential is triangulated
@@ -263,26 +234,7 @@ namespace ABACUS {
lnkBT += dlnkBT;
tbasol = LiebLin_TBA_Solution_fixed_nbar(c_int, nbar_required, exp(lnkBT), req_diff, Max_Secs);
niter++;
- //cout << setprecision(16) << "kBT: niter " << niter << "\tebar = " << tbasol.ebar << "\trequired = " << ebar_required << "\tlnkBT = " << lnkBT << "\tdlnkBT = " << dlnkBT << endl;
}
- // FIRST VERSION
-
- /* SECOND VERSION
- DP lnkBT = 1.0;
- DP dlnkBT = 1.0;
-
- DP mu = 2.0;
- DP dmu = 1.0;
-
- LiebLin_TBA_Solution tbasol = LiebLin_TBA_Solution(c_int, mu, kBT, req_diff, Max_Secs);
- DP mu_prev = mu;
- DP nbar_prev = tbasol.nbar;
- DP lnkBT_prev = lnkBT;
- DP ebar_prev = LiebLin_ebar_TBA (tbasol.rho);
-
- DP dmu_prev, dnbardmu;
- DP dlnkBT_prev, debardlnkBT;
- */ // SECOND VERSION
return(tbasol);
}
@@ -292,48 +244,6 @@ namespace ABACUS {
LiebLin_TBA_Solution LiebLin_TBA_Solution_fixed_nbar (DP c_int, DP nbar_required, DP kBT, DP req_diff, int Max_Secs)
{
// Find the required mu. Provide some initial guess.
- /*
- DP gamma_required = c_int/nbar_required;
-
-
- // We define a matrix of mu's (calculated once and for all and filled in here)
- // from which we can define an accurate first guess for mu, given gamma_required and kBT.
-
- // The gamma's are by definition (1/16) * 2^{igamma},
- // and the kBT are (1/16) * 2^{iT}.
- int ndata = 16;
- Vect<DP> gamma(ndata);
- Vect<DP> Tred(ndata); // reduced temperature, kBT/
- for (int i = 0; i < ndata; ++i) {
- gamma[i] = 0.0625 * pow(2.0, i);
- T[i] = 0.0625 * pow(2.0, i);
- }
- SQMat<DP> mudata(ndata);
- // This data was computed separately, for unit filling, using 512 points, to accuracy 10^-4:
-
- // Figure out which index igamma we should use:
- // (1/16) * 2^{igamma_low} <~ gamma_required, so
- int igamma_below = int(log(gamma_required * 16.0)/log(2.0));
- // Similarly,
- int iT_below = int(log(kBT * 16.0)/log(2.0));
-
- igamma_below = ABACUS::max(igamma_below, 0);
- igamma_below = ABACUS::min(igamma_below, ndata - 1);
- iT_below = ABACUS::max(iT_below, 0);
- iT_below = ABACUS::min(iT_below, ndata - 1);
- // We use indices igamma_below, igamma_below + 1, iT_below, iT_below + 1 to guess mu:
- // do a four-point extrapolation,
- DP mu = ((gamma[igamma_below + 1] - gamma_required) * (T[iT_below + 1] - kBT) * mudata[igamma_below][iT_below]
- + (gamma_required - gamma[igamma_below]) * (T[iT_below + 1] - kBT) * mudata[igamma_below + 1][iT_below]
- + (gamma[igamma_below + 1] - gamma_required) * (kBT - T[iT_below]) * mudata[igamma_below][iT_below + 1]
- + (gamma_required - gamma[igamma_below]) * (kBT - T[iT_below]) * mudata[igamma_below + 1][iT_below + 1])
- /((gamma[igamma_below + 1] - gamma[igamma_below]) * (T[iT_below + 1] - T[iT_below]));
-
- // Translate to the required filling:
-
-
- DP dnbardmu = ;
- */
DP mu = 2.0;
DP dmu = 1.0;
@@ -360,7 +270,6 @@ namespace ABACUS {
mu += dmu;
tbasol = LiebLin_TBA_Solution(c_int, mu, kBT, req_diff, Max_Secs);
niter++;
- //cout << setprecision(16) << "\tmu: niter " << niter << "\tnbar = " << tbasol.nbar << "\trequired = " << nbar_required<< "\tmu = " << mu << "\tdmu = " << dmu << endl;
}
return(tbasol);
@@ -398,7 +307,7 @@ namespace ABACUS {
tni[i] = measure_factor * epsilon.value[i];
tni_ex[i] = measure_factor * (epsilon.value[i-1] * (epsilon.lambda[i+1] - epsilon.lambda[i])
- + epsilon.value[i+1] * (epsilon.lambda[i] - epsilon.lambda[i-1]))
+ + epsilon.value[i+1] * (epsilon.lambda[i] - epsilon.lambda[i-1]))
/(epsilon.lambda[i+1] - epsilon.lambda[i-1]);
max_delta_tni_dlambda = ABACUS::max(max_delta_tni_dlambda, fabs(tni[i] - tni_ex[i]) * epsilon.dlambda[i]);
@@ -454,7 +363,9 @@ namespace ABACUS {
int nr_pts_to_add_left = epsilon.Npts/10;
int nr_pts_to_add_right = epsilon.Npts/10;
Root_Density epsilon_before_update = epsilon;
- epsilon = Root_Density(epsilon_before_update.Npts + nr_pts_to_add_left + nr_pts_to_add_right, epsilon_before_update.lambdamax + nr_pts_to_add_left * epsilon_before_update.dlambda[0] + nr_pts_to_add_right * epsilon_before_update.dlambda[epsilon_before_update.Npts - 1]);
+ epsilon = Root_Density(epsilon_before_update.Npts + nr_pts_to_add_left + nr_pts_to_add_right,
+ epsilon_before_update.lambdamax + nr_pts_to_add_left * epsilon_before_update.dlambda[0]
+ + nr_pts_to_add_right * epsilon_before_update.dlambda[epsilon_before_update.Npts - 1]);
// Initialize points added on left
for (int i = 0; i < nr_pts_to_add_left; ++i) {
@@ -470,9 +381,13 @@ namespace ABACUS {
}
// Initialize points added on right
for (int i = 0; i < nr_pts_to_add_right; ++i) {
- epsilon.lambda[nr_pts_to_add_left + epsilon_before_update.Npts + i] = epsilon_before_update.lambda[epsilon_before_update.Npts - 1] + (i+1) * epsilon_before_update.dlambda[epsilon_before_update.Npts - 1];
- epsilon.dlambda[nr_pts_to_add_left + epsilon_before_update.Npts + i] = epsilon_before_update.dlambda[epsilon_before_update.Npts - 1];
- epsilon.value[nr_pts_to_add_left + epsilon_before_update.Npts + i] = epsilon_before_update.value[epsilon_before_update.Npts - 1];
+ epsilon.lambda[nr_pts_to_add_left + epsilon_before_update.Npts + i] =
+ epsilon_before_update.lambda[epsilon_before_update.Npts - 1]
+ + (i+1) * epsilon_before_update.dlambda[epsilon_before_update.Npts - 1];
+ epsilon.dlambda[nr_pts_to_add_left + epsilon_before_update.Npts + i] =
+ epsilon_before_update.dlambda[epsilon_before_update.Npts - 1];
+ epsilon.value[nr_pts_to_add_left + epsilon_before_update.Npts + i] =
+ epsilon_before_update.value[epsilon_before_update.Npts - 1];
}
}
@@ -484,14 +399,16 @@ namespace ABACUS {
{
clock_t StartTime = clock();
- int Max_CPU_ticks = 98 * (Max_Secs - 0) * CLOCKS_PER_SEC/100; // give 30 seconds to wrap up, assume we time to 2% accuracy.
+ int Max_CPU_ticks = 98 * (Max_Secs - 0) * CLOCKS_PER_SEC/100;
+ // give 30 seconds to wrap up, assume we time to 2% accuracy.
// Set basic precision needed:
DP running_prec = 1.0;
DP refine_fraction = 0.5; // value fraction of points to be refined
- DP lambdamax_init = 10.0 * sqrt(ABACUS::max(1.0, kBT + mu)); // such that exp(-(lambdamax^2 - mu - Omega)/T) <~ machine_eps
+ DP lambdamax_init = 10.0 * sqrt(ABACUS::max(1.0, kBT + mu));
+ // such that exp(-(lambdamax^2 - mu - Omega)/T) <~ machine_eps
int Npts = 50;
@@ -522,7 +439,6 @@ namespace ABACUS {
// Refine... returns sum_delta_tni_dlambda, so running prec is estimated as...
previous_running_prec = running_prec;
running_prec = Refine_LiebLin_epsilon_TBA (epsilon, c_int, mu, kBT, refine_fraction);
- //cout << "ncycles = " << ncycles << "\trunning_prec = " << running_prec << endl;
running_prec = ABACUS::min(running_prec, previous_running_prec);
// Now iterate to convergence for given discretization
@@ -537,11 +453,13 @@ namespace ABACUS {
Vect<DP> Tln1plusemineps(epsilon.Npts);
for (int i = 0; i < epsilon.Npts; ++i) {
Tln1plusemineps[i] = epsilon.value[i] > 0.0 ?
- kBT * (epsilon.value[i] < 24.0 * kBT ? log(1.0 + exp(-epsilon.value[i]/kBT)) : exp(-epsilon.value[i]/kBT) * (1.0 - 0.5 * exp(-epsilon.value[i]/kBT)))
- //kBT * log(1.0 + exp(-epsilon.value[i]/kBT))
+ kBT * (epsilon.value[i] < 24.0 * kBT
+ ? log(1.0 + exp(-epsilon.value[i]/kBT))
+ : exp(-epsilon.value[i]/kBT) * (1.0 - 0.5 * exp(-epsilon.value[i]/kBT)))
:
- -epsilon.value[i] + kBT * (-epsilon.value[i] < 24.0 * kBT ? log (1.0 + exp(epsilon.value[i]/kBT)) : exp(epsilon.value[i]/kBT) * (1.0 - 0.5 * exp(epsilon.value[i]/kBT)));
- //-epsilon.value[i] + kBT * log (1.0 + exp(epsilon.value[i]/kBT));
+ -epsilon.value[i] + kBT * (-epsilon.value[i] < 24.0 * kBT
+ ? log (1.0 + exp(epsilon.value[i]/kBT))
+ : exp(epsilon.value[i]/kBT) * (1.0 - 0.5 * exp(epsilon.value[i]/kBT)));
// Keep previous rapidities:
epsilon.prev_value[i] = epsilon.value[i];
}
@@ -551,7 +469,11 @@ namespace ABACUS {
for (int i = 0; i < epsilon.Npts; ++i) {
a_2_Tln_conv[i] = 0.0;
- for (int j = 0; j < epsilon.Npts; ++j) a_2_Tln_conv[i] += oneoverpi * (atan(oneoverc * (epsilon.lambda[i] - epsilon.lambda[j] + 0.5 * epsilon.dlambda[j])) - atan(oneoverc * (epsilon.lambda[i] - epsilon.lambda[j] - 0.5 * epsilon.dlambda[j]))) * Tln1plusemineps[j];
+ for (int j = 0; j < epsilon.Npts; ++j)
+ a_2_Tln_conv[i] +=
+ oneoverpi * (atan(oneoverc * (epsilon.lambda[i] - epsilon.lambda[j] + 0.5 * epsilon.dlambda[j]))
+ - atan(oneoverc * (epsilon.lambda[i] - epsilon.lambda[j]
+ - 0.5 * epsilon.dlambda[j]))) * Tln1plusemineps[j];
} // a_2_Tln_conv is now calculated
@@ -563,9 +485,7 @@ namespace ABACUS {
epsilon.value[i] -= a_2_Tln_conv[i];
// Include some damping:
- //epsilon.value[i] = 0.1 * epsilon.prev_value[i] + 0.9 * epsilon.value[i];
epsilon.value[i] = 0.1 * epsilon.prev_value[i] + 0.9 * epsilon.value[i];
- //* (1.0 + (epsilon.value[i] - epsilon.prev_value[i])/fabs(epsilon.value[i] + epsilon.prev_value[i]));
}
niter++;
@@ -582,15 +502,11 @@ namespace ABACUS {
StopTime = clock();
CPU_ticks += StopTime - StartTime;
- //cout << "epsilon: niter = " << niter << "\tdiff = " << epsilon.diff << endl;
- //cout << epsilon.lambda[0] << "\t" << epsilon.dlambda[0] << endl;
- //cout << "a_2_Tln_conv[0] = " << a_2_Tln_conv[0] << "\tTln1plusemineps[0] = " << Tln1plusemineps[0] << endl;
} while (niter < 5 || niter < niter_max && CPU_ticks < Max_CPU_ticks && epsilon.diff > 0.1*running_prec);
ncycles++;
niter_tot += niter;
- //cout << "End of a cycle: niter = " << niter << "\tniter_tot = " << niter_tot << "\tepsilon.diff = " << epsilon.diff << "\tNpts = " << epsilon.Npts << "\tlambdamax = " << epsilon.lambda[0] << "\trunning_prec = " << running_prec << "\treq_diff = " << req_diff << endl;
} // do cycles
while (ncycles < 5 || running_prec > req_diff && CPU_ticks < Max_CPU_ticks);
@@ -603,7 +519,8 @@ namespace ABACUS {
{
clock_t StartTime = clock();
- int Max_CPU_ticks = 98 * (Max_Secs - 0) * CLOCKS_PER_SEC/100; // give 30 seconds to wrap up, assume we time to 2% accuracy.
+ int Max_CPU_ticks = 98 * (Max_Secs - 0) * CLOCKS_PER_SEC/100;
+ // give 30 seconds to wrap up, assume we time to 2% accuracy.
Root_Density depsilon_dmu = epsilon;
@@ -644,7 +561,10 @@ namespace ABACUS {
a_2_depsover1plusepluseps_conv[i] = 0.0;
for (int j = 0; j < depsilon_dmu.Npts; ++j)
- a_2_depsover1plusepluseps_conv[i] += oneoverpi * (atan(oneoverc * (epsilon.lambda[i] - epsilon.lambda[j] + 0.5 * epsilon.dlambda[j])) - atan(oneoverc * (epsilon.lambda[i] - epsilon.lambda[j] - 0.5 * epsilon.dlambda[j]))) * depsover1plusepluseps[j];
+ a_2_depsover1plusepluseps_conv[i] +=
+ oneoverpi * (atan(oneoverc * (epsilon.lambda[i] - epsilon.lambda[j] + 0.5 * epsilon.dlambda[j]))
+ - atan(oneoverc * (epsilon.lambda[i] - epsilon.lambda[j] - 0.5 * epsilon.dlambda[j])))
+ * depsover1plusepluseps[j];
}
// Reconstruct the depsilon_dmu function:
@@ -668,7 +588,6 @@ namespace ABACUS {
StopTime = clock();
CPU_ticks += StopTime - StartTime;
- //cout << "depsilon_dmu: niter = " << niter << "\tdiff = " << depsilon_dmu.diff << endl;
} while (niter < 5 || niter < niter_max && CPU_ticks < Max_CPU_ticks && depsilon_dmu.diff > req_diff);
return(depsilon_dmu);
@@ -717,7 +636,9 @@ namespace ABACUS {
DP LiebLin_sbar_TBA (const Root_Density& rho, const Root_Density& rhoh)
{
DP sbar = 0.0;
- for (int i = 0; i < rho.Npts; ++i) sbar += ((rho.value[i] + rhoh.value[i]) * log(rho.value[i] + rhoh.value[i]) - rho.value[i] * log(rho.value[i]+1.0e-30) - rhoh.value[i] * log(rhoh.value[i]+1.0e-30)) * rho.dlambda[i];
+ for (int i = 0; i < rho.Npts; ++i)
+ sbar += ((rho.value[i] + rhoh.value[i]) * log(rho.value[i] + rhoh.value[i])
+ - rho.value[i] * log(rho.value[i]+1.0e-30) - rhoh.value[i] * log(rhoh.value[i]+1.0e-30)) * rho.dlambda[i];
return(sbar);
}
@@ -743,20 +664,12 @@ namespace ABACUS {
lambda_found[Nfound++] = 0.25 * (rho.lambda[i-1] + 3.0 * rho.lambda[i]);
}
else {
- //lambda_found[Nfound] = rho.lambda[i];
// Better: center the lambda_found between these points:
- //lambda_found[Nfound] = rho.lambda[i-1] + (rho.lambda[i] - rho.lambda[i-1]) * ((Nfound + 1.0) - integral_prev)/(integral - integral_prev);
lambda_found[Nfound] = 0.5 * (rho.lambda[i-1] + rho.lambda[i]);
Nfound++;
}
}
- //cout << "\ti = " << i << "\tintegral = " << integral << "\tNfound = " << Nfound << endl;
}
- //cout << "rho: " << rho.Npts << " points" << endl << rho.value << endl;
- //cout << "sym: " << rho.value[0] << " " << rho.value[rho.value.size() - 1]
- // << "\t" << rho.value[rho.value.size()/2] << " " << rho.value[rho.value.size()/2 + 1] << endl;
- //cout << "Found " << Nfound << " particles." << endl;
- //cout << "lambda_found = " << lambda_found << endl;
Vect<DP> lambda(N);
// Fill up the found rapidities:
@@ -770,11 +683,9 @@ namespace ABACUS {
for (int i = 0; i < N; ++i) {
DP sum = 0.0;
for (int j = 0; j < N; ++j) sum += 2.0 * atan((lambda[i] - lambda[j])/c_int);
- //Ix2[i] = 2.0* int((L * lambda[i] + sum)/twoPI) + (N % 2) - 1;
// For N is even/odd, we want to round off to the nearest odd/even integer.
Ix2[i] = 2.0 * floor((L* lambda[i] + sum)/twoPI + 0.5 * (N%2 ? 1 : 2)) + (N%2) - 1;
}
- //cout << "Found quantum numbers " << endl << Ix2 << endl;
// Check that the quantum numbers are all distinct:
bool allOK = false;
@@ -784,12 +695,10 @@ namespace ABACUS {
allOK = true;
for (int i = 0; i < N-1; ++i) if (Ix2[i] == Ix2[i+1]) allOK = false;
}
- //cout << "Found modified quantum numbers " << endl << Ix2 << endl;
LiebLin_Bethe_State rhostate(c_int, L, N);
rhostate.Ix2 = Ix2;
rhostate.Compute_All(true);
- //cout << "rapidities of state found: " << rhostate.lambdaoc << endl;
return(rhostate);
}
diff --git a/src/TBA/TBA_XXZ.cc b/src/TBA/TBA_XXZ.cc
index a0a50ac..53fd5ab 100755
--- a/src/TBA/TBA_XXZ.cc
+++ b/src/TBA/TBA_XXZ.cc
@@ -80,7 +80,8 @@ namespace ABACUS {
conv = 0.0;
for (int j = 0; j < rhotot_GS.Npts; ++j)
conv += fabs(rhotot_GS.lambda[j]) > B ? 0.0 :
- XXZ_a2_kernel (sin2zeta, cos2zeta, rhotot_GS.lambda[i] - rhotot_GS.lambda[j]) * rhotot_GS.prev_value[j] * rhotot_GS.dlambda[j];
+ XXZ_a2_kernel (sin2zeta, cos2zeta, rhotot_GS.lambda[i] - rhotot_GS.lambda[j])
+ * rhotot_GS.prev_value[j] * rhotot_GS.dlambda[j];
rhotot_GS.value[i] = XXZ_a1_kernel(sinzeta, coszeta, rhotot_GS.lambda[i]) - conv;
}
@@ -109,11 +110,9 @@ namespace ABACUS {
int niter = 0;
do {
Iterate_XXZ_rhotot_GS (zeta, B, rhotot_GS);
- //cout << rhotot_GS.diff << endl;
niter ++;
} while (rhotot_GS.diff > req_prec);
- //cout << "rhotot: niter = " << niter << endl;
return(rhotot_GS);
}
@@ -147,7 +146,6 @@ namespace ABACUS {
XXZ_a2_kernel (sin2zeta, cos2zeta, eps_GS.lambda[i] - eps_GS.lambda[j])
* eps_GS.prev_value[j] * eps_GS.dlambda[j];
eps_GS.value[i] = Hz - PI * sinzeta * XXZ_a1_kernel(sinzeta, coszeta, eps_GS.lambda[i]) - conv;
- //cout << i << "\t" << eps_GS.lambda[i] << "\t" << eps_GS.value[i] << "\t" << conv << endl;
}
// Calculate the sum of differences:
@@ -175,12 +173,9 @@ namespace ABACUS {
int niter = 0;
do {
Iterate_XXZ_eps_GS (zeta, Hz, eps_GS);
- //cout << eps_GS.diff << endl;
niter++;
- //cout << niter << "\t" << eps_GS.diff << endl;
} while (eps_GS.diff > req_prec);
- //cout << "eps: niter = " << niter << endl;
return(eps_GS);
}
@@ -232,11 +227,9 @@ namespace ABACUS {
int niter = 0;
do {
Iterate_XXZ_depsdlambda_GS (zeta, B, depsdlambda_GS);
- //cout << depsdlambda_GS.diff << endl;
niter++;
} while (depsdlambda_GS.diff > req_prec);
- //cout << "depsdlambda: niter = " << niter << endl;
return(depsdlambda_GS);
}
@@ -289,12 +282,9 @@ namespace ABACUS {
int niter = 0;
do {
Iterate_XXZ_b2BB_lambda_B (zeta, B, b2BB_lambda_B);
- //cout << eps_GS.diff << endl;
niter++;
} while (b2BB_lambda_B.diff > req_prec);
- //if (lambda_p + lambda_h + 2.0*B > 0.0) cout << "Nonzero backflow possible." << endl;
- //cout << "Kbackflow: niter = " << niter << endl;
return(b2BB_lambda_B);
}
@@ -347,12 +337,9 @@ namespace ABACUS {
int niter = 0;
do {
Iterate_XXZ_b2BB_lambda_lambdap (zeta, B, lambdap, b2BB_lambda_lambdap);
- //cout << eps_GS.diff << endl;
niter++;
} while (b2BB_lambda_lambdap.diff > req_prec);
- //if (lambda_p + lambda_h + 2.0*B > 0.0) cout << "Nonzero backflow possible." << endl;
- //cout << "Kbackflow: niter = " << niter << endl;
return(b2BB_lambda_lambdap);
}
@@ -368,14 +355,12 @@ namespace ABACUS {
DP sin2zeta = sin(2.0*zeta);
DP cos2zeta = cos(2.0*zeta);
for (int i = 0; i < Kbackflow_GS.Npts; ++i) {
- //if (Kbackflow_GS.lambda[i] < -B || Kbackflow_GS.lambda[i] > lambda_p + lambda_h + B) Kbackflow_GS.value[i] = 0.0;
if (false && fabs(Kbackflow_GS.lambda[i]) > B) Kbackflow_GS.value[i] = 0.0;
else {
// First, calculate the convolution
conv = 0.0;
for (int j = 0; j < Kbackflow_GS.Npts; ++j)
conv += fabs(Kbackflow_GS.lambda[j]) > B ? 0.0 :
- //(Kbackflow_GS.lambda[i] < -B || Kbackflow_GS.lambda[i] > lambda_p + lambda_h + B) ? 0.0 :
XXZ_a2_kernel (sin2zeta, cos2zeta, Kbackflow_GS.lambda[i] - Kbackflow_GS.lambda[j])
* Kbackflow_GS.prev_value[j] * Kbackflow_GS.dlambda[j];
Kbackflow_GS.value[i] = -XXZ_a2_kernel(sin2zeta, cos2zeta, Kbackflow_GS.lambda[i] - lambda_p)
@@ -407,12 +392,9 @@ namespace ABACUS {
int niter = 0;
do {
Iterate_XXZ_Kbackflow_GS (zeta, B, lambda_p, lambda_h, Kbackflow_GS);
- //cout << eps_GS.diff << endl;
niter++;
} while (Kbackflow_GS.diff > req_prec);
- //if (lambda_p + lambda_h + 2.0*B > 0.0) cout << "Nonzero backflow possible." << endl;
- //cout << "Kbackflow: niter = " << niter << endl;
return(Kbackflow_GS);
}
@@ -465,12 +447,9 @@ namespace ABACUS {
int niter = 0;
do {
Iterate_XXZ_Fbackflow_GS (zeta, B, lambda_p, lambda_h, Fbackflow_GS);
- //cout << eps_GS.diff << endl;
niter++;
} while (Fbackflow_GS.diff > req_prec);
- //if (lambda_p + lambda_h + 2.0*B > 0.0) cout << "Nonzero backflow possible." << endl;
- //cout << "Fbackflow: niter = " << niter << endl;
return(Fbackflow_GS);
}
@@ -519,199 +498,10 @@ namespace ABACUS {
do {
Iterate_XXZ_Z_GS (zeta, B, Z_GS);
- //cout << depsdlambda_GS.diff << endl;
} while (Z_GS.diff > req_prec);
return(Z_GS);
}
- /*
- void XXZ_Compare_Lattice_and_Continuum_Backflows_base_1010 (DP Delta, int N, int M, long long int id)
- {
- // Define the chain: J, Delta, h, Nsites
- Heis_Chain chain(1.0, Delta, 0.0, N);
-
- // Define the base: chain, Mdown
- Heis_Base gbase(chain, M);
-
- // Define the ground state
- XXZ_Bethe_State gstate(chain, gbase);
-
- // Compute everything about the ground state
- gstate.Compute_All(true);
-
- // Define the number of rapidities for an excited state
- Vect_INT Nrapidities(0, chain.Nstrings);
- Nrapidities[0] = M;
-
- Vect_INT Nexcitations(0, 2* chain.Nstrings + 2);
- Nexcitations[0] = 0;
- Nexcitations[1] = 1;
- Nexcitations[2] = 0;
- Nexcitations[3] = 1;
-
- // Define a base configuration for this set of rapidity numbers
- Heis_Base ebase (chain, Nrapidities);
-
- // Define the excited state
- XXZ_Bethe_State estate(chain, ebase);
-
- // Define an offset from a base and a number of holes
- Ix2_Offsets offsets(ebase, Nexcitations);
-
- // Set the offset to the desired id
- offsets.Set_to_id (id);
-
- // Set the offset data into the quantum numbers
- estate.Set_Ix2_Offsets(offsets);
-
- // Compute everything about this eigenstate
- estate.Compute_All(true);
-
- DP k_ext_N = estate.K - gstate.K;
- DP omega_N = estate.E - gstate.E;
- DP lambdap = estate.lambda[0][0];
- DP lambdah = 0.0;
- for (int alpha = 1; alpha < estate.base[0] - 1; ++alpha)
- if (estate.Ix2[0][alpha + 1] > estate.Ix2[0][alpha] + 2) {
- lambdah = 0.5 * (estate.lambda[0][alpha] + estate.lambda[0][alpha + 1]);
- }
-
-
- // Now solve the thermodynamic equations:
- DP req_prec = 1.0e-12;
- DP Hz_N = H_vs_M (Delta, N, M);
- cout << "Hz_N = " << Hz_N << endl;
- DP lambdamax = 4.0 * fabs(gstate.lambda[0][0]);
- int Npts = 2000;
- Root_Density eps_GS = XXZ_eps_GS (Delta, Hz_N, lambdamax, Npts, req_prec);
-
- // We can read off the value of B from the obtained eps_GS function:
- DP B_eps = 0.0;
- int iB_eps = Npts/2;
- for (int i = Npts/2; i < Npts - 1; ++i)
- if (eps_GS.value[i] * eps_GS.value[i+1] < 0.0) {
- B_eps = 0.5 * (eps_GS.lambda[i] + eps_GS.lambda[i+1]);
- iB_eps = i;
- }
- if (B_eps == 0.0) {
- cout << "Delta = " << Delta << "\tN = " << N << "\tM = " << M << "\tHz_N = " << Hz_N << "\tid = " << id << endl;
- ABACUSerror("B not found.");
- }
- if (B_eps > 0.5 * lambdamax) {
- cout << "Delta = " << Delta << "\tN = " << N << "\tM = " << M << "\tHz_N = " << Hz_N << "\tid = " << id << endl;
- ABACUSerror("Use a higher value of lambdamax.");
- }
- //DP lambdamax = lambdamax_eps;
- //DP lambdamax = 2.0 * fabs(gstate.lambda[0][0]); // window of definition of Kbackflow is covered
- // Start by finding the appropriate B:
- DP B = DP(M)/N; // initial guess;
- DP B_old = B;
- DP dB = 0.5 * B; // variation we allow;
- DP m_TBA = 0.0;
- //Vect<Root_Density> rhotot_GS_iter(10);// = XXZ_rhotot_GS (Delta, B, lambdamax, Npts, req_prec);
- Root_Density rhotot_GS = XXZ_rhotot_GS (Delta, B, lambdamax, Npts, req_prec);
- int iter = 0;
- do {
- B_old = B;
- rhotot_GS = XXZ_rhotot_GS (Delta, B, lambdamax, Npts, req_prec);
- m_TBA = 0.0;
- for (int i1 = 0; i1 < rhotot_GS.Npts; ++i1) if (fabs(rhotot_GS.lambda[i1]) < B) m_TBA += rhotot_GS.value[i1] * rhotot_GS.dlambda[i1];
- if (m_TBA < DP(M)/N) B += dB;
- else B -= dB;
- cout << "B_old = " << B_old << "\tB = " << B << "\tdB = " << dB << "\tm = " << m_TBA << "\tM/N = " << DP(M)/N << endl;
- dB *= 1.0/1.9;
- } while (dB > 0.001 && iter < 9);
-
- cout << "Check of consistency: B_eps = " << B_eps << "\tB = " << B << "\tm_TBA = " << m_TBA << "\tM/N = " << DP(M)/N << endl;
-
- //Root_Density rhotot_GS = XXZ_rhotot_GS (Delta, B, lambdamax, Npts, req_prec);
- Root_Density b2BB_lambda_B = XXZ_b2BB_lambda_B (Delta, B, lambdamax, Npts, req_prec);
- Root_Density Kbackflow_GS = XXZ_Kbackflow_GS (Delta, B, lambdamax, lambdap, lambdah, Npts, req_prec);
- Root_Density Fbackflow_GS = XXZ_Fbackflow_GS (Delta, B, lambdamax, lambdap, lambdah, Npts, req_prec);
-
- // Calculate the momentum and energy of the TBA state:
- // Momentum:
- DP conv = 0.0;
- DP zeta = acos(Delta);
- for (int l = 0; l < rhotot_GS.Npts; ++l) {
- conv += fabs(rhotot_GS.lambda[l]) > B ? 0.0 :
- (XXZ_phi2_kernel(zeta, lambdap - rhotot_GS.lambda[l])
- - XXZ_phi2_kernel(zeta, lambdah - rhotot_GS.lambda[l]))
- * rhotot_GS.value[l] * rhotot_GS.dlambda[l];
- }
- DP k_ext_TBA = -XXZ_phi1_kernel (zeta, lambdap) + XXZ_phi1_kernel (zeta, lambdah) + conv;
- // Energy:
- conv = 0.0;
- DP sinzeta = sin(zeta);
- DP coszeta = cos(zeta);
- for (int l = 0; l < Kbackflow_GS.Npts; ++l)
- conv += fabs(Kbackflow_GS.lambda[l]) > B ? 0.0 :
- (Hz_N - PI * sinzeta * XXZ_a1_kernel(sinzeta, coszeta, Kbackflow_GS.lambda[l]))
- * Kbackflow_GS.value[l] * Kbackflow_GS.dlambda[l];
- DP omega_TBA = -PI * sin(zeta) * (XXZ_a1_kernel(sinzeta, coszeta, lambdap)
- - XXZ_a1_kernel(sinzeta, coszeta, lambdah)) + conv;
-
- cout << "k_ext_N = " << k_ext_N << "\tk_ext_TBA = " << k_ext_TBA << "\tomega_N = " << omega_N << "\tomega_TBA = " << omega_TBA << endl;
-
- // Get back to the finite lattice case:
- // Define densities as 1/N \sum_j delta (lambda - lambda_j); use Gaussian smoothing of functions.
- DP gwidth = 2.0 * B * log(DP(N))/M; // mean rapidity spacing times some factor, for smoothing of Gaussians
- DP gwidthsq = gwidth * gwidth;
- Vect_DP rhoGS_N (0.0, Npts);
- Vect_DP rhoexc_N (0.0, Npts);
- Vect_DP Kflow_N (0.0, Npts);
- for (int iout = 0; iout < Npts; ++iout) {
- DP lambdaout = rhotot_GS.lambda[iout];
- // We compute the densities at each point...
- for (int alpha = 0; alpha < M; ++alpha)
- rhoGS_N[iout] += exp(-(gstate.lambda[0][alpha] - lambdaout) * (gstate.lambda[0][alpha] - lambdaout)/gwidthsq);
- rhoGS_N[iout] /= N * sqrt(PI) * gwidth;
- for (int alpha = 1; alpha < estate.base[0]; ++alpha)
- rhoexc_N[iout] += exp(-(estate.lambda[0][alpha] - lambdaout) * (estate.lambda[0][alpha] - lambdaout)/gwidthsq);
- rhoexc_N[iout] /= N * sqrt(PI) * gwidth;
-
- Kflow_N[iout] = N * (rhoexc_N[iout] - rhoGS_N[iout] + (1.0/N) * exp(-(lambdah - lambdaout) * (lambdah - lambdaout)/gwidthsq)/(sqrt(PI) * gwidth));
- } // for iout
-
- cout << "Here 1" << endl;
- // Now produce a file with the density flow:
- stringstream flo_stringstream;
- flo_stringstream << "Flow_D_" << Delta << "_N_" << N << "_M_" << M << "_base_id_" << estate.base_id << "_type_id_" << estate.type_id
- << "_id_" << estate.id << ".flo";
- string flo_string = flo_stringstream.str();
- const char* flo_Cstr = flo_string.c_str();
-
- ofstream outfile_flo;
- outfile_flo.open(flo_Cstr);
- outfile_flo.precision(16);
-
- for (int iout = 0; iout < Npts; ++iout)
- outfile_flo << rhotot_GS.lambda[iout] << "\t" << rhotot_GS.value[iout] << "\t" << rhoGS_N[iout] << "\t"
- << rhoexc_N[iout] << "\t" << Kbackflow_GS.value[iout] << "\t"
- << (fabs(Kbackflow_GS.lambda[iout]) > B ? 0.0 : Kbackflow_GS.value[iout]) - b2BB_lambda_B.value[iout] * Fbackflow_GS.value[iB_eps]
- + b2BB_lambda_B.value[b2BB_lambda_B.Npts - 1 - iout] * Fbackflow_GS.value[Fbackflow_GS.Npts - 1 - iB_eps] << "\t" << Kflow_N[iout] << endl;
-
- outfile_flo.close();
-
- // ... and a file with the remainder of the data:
- stringstream dat_stringstream;
- dat_stringstream << "Flow_D_" << Delta << "_N_" << N << "_M_" << M << "_base_id_" << estate.base_id << "_type_id_" << estate.type_id
- << "_id_" << estate.id << ".dat";
- string dat_string = dat_stringstream.str();
- const char* dat_Cstr = dat_string.c_str();
-
- ofstream outfile_dat;
- outfile_dat.open(dat_Cstr);
- outfile_dat.precision(16);
-
- outfile_dat << "lambdap\tlambdah\tk_ext_N\tk_ext_TBA\tomega_N\tomega_TBA"
- << lambdap << "\t" << lambdah << "\t" << k_ext_N << "\t" << k_ext_TBA << "\t" << omega_N << "\t" << omega_TBA << endl;
-
- outfile_dat.close();
-
- return;
- }
- */
} // namespace ABACUS
diff --git a/src/UTILS/Data_File_Name.cc b/src/UTILS/Data_File_Name.cc
index bcf2260..03b4514 100644
--- a/src/UTILS/Data_File_Name.cc
+++ b/src/UTILS/Data_File_Name.cc
@@ -28,7 +28,8 @@ namespace ABACUS {
// Lieb-Liniger:
- void Data_File_Name (stringstream& name, char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax, DP kBT, DP L2, string defaultScanStatename)
+ void Data_File_Name (stringstream& name, char whichDSF, DP c_int, DP L, int N, int iKmin, int iKmax,
+ DP kBT, DP L2, string defaultScanStatename)
{
name << "LiebLin_";
if (whichDSF == 'Z') name << "Z";
@@ -42,7 +43,6 @@ namespace ABACUS {
else ABACUSerror("Option not implemented in Data_File_Name");
name << "_c_" << c_int << "_L_" << L << "_N_" << N;
- //if (fixed_iK) name << "_iK_" << iKneeded;
if (defaultScanStatename == "") name << "_" << N << "_0_"; // simulates label of ground state
else name << "_" << defaultScanStatename;
if (iKmin == iKmax) name << "_iK_" << iKmin;
@@ -53,8 +53,8 @@ namespace ABACUS {
return;
}
- //void Data_File_Name (stringstream& name, char whichDSF, bool fixed_iK, int iKneeded, LiebLin_Bethe_State& State, LiebLin_Bethe_State& RefScanState)
- void Data_File_Name (stringstream& name, char whichDSF, int iKmin, int iKmax, DP kBT, LiebLin_Bethe_State& State, LiebLin_Bethe_State& RefScanState, string defaultScanStatename)
+ void Data_File_Name (stringstream& name, char whichDSF, int iKmin, int iKmax, DP kBT,
+ LiebLin_Bethe_State& State, LiebLin_Bethe_State& RefScanState, string defaultScanStatename)
{
name << "LiebLin_";
if (whichDSF == 'Z') name << "Z";
@@ -68,7 +68,6 @@ namespace ABACUS {
else ABACUSerror("Option not implemented in Data_File_Name");
name << "_c_" << State.c_int << "_L_" << State.L << "_N_" << State.N;
- //if (fixed_iK) name << "_iK_" << iKneeded;
if (defaultScanStatename == "") name << "_" << State.label;
else name << "_" << defaultScanStatename;
if (iKmin == iKmax) name << "_iK_" << iKmin; else name << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
@@ -81,8 +80,8 @@ namespace ABACUS {
// Heisenberg:
- //void Data_File_Name (stringstream& name, char whichDSF, DP Delta, int N, int M, bool fixed_iK, int iKneeded, int N2)
- void Data_File_Name (stringstream& name, char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax, DP kBT, int N2, string defaultScanStatename)
+ void Data_File_Name (stringstream& name, char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
+ DP kBT, int N2, string defaultScanStatename)
{
name << "HEIS_";
if (whichDSF == 'Z') name << "Z";
@@ -104,21 +103,14 @@ namespace ABACUS {
if (defaultScanStatename == "") name << "_" << M << "_0_"; // simulates label of ground state
else name << "_" << defaultScanStatename;
- //if (fixed_iK) {
- // name << "_iK_";
- // for (int i = 0; i < int(log10(DP(N/2))) - int(log10(DP(iKneeded))); ++i) name << "0";
- // name << iKneeded;
- //}
- // From ABACUS++G_8 onwards: for Heisenberg, always scan over all momentum integers
- //if (iKmin == iKmax) name << "_iK_" << iKmin; else name << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
if (kBT > 0.0) name << "_kBT_" << kBT;
if (whichDSF == 'q') name << "_N2_" << N2;
return;
}
- //void Data_File_Name (stringstream& name, char whichDSF, bool fixed_iK, int iKneeded, Heis_Bethe_State& State, Heis_Bethe_State& RefScanState)
- void Data_File_Name (stringstream& name, char whichDSF, int iKmin, int iKmax, DP kBT, Heis_Bethe_State& State, Heis_Bethe_State& RefScanState, string defaultScanStatename)
+ void Data_File_Name (stringstream& name, char whichDSF, int iKmin, int iKmax, DP kBT,
+ Heis_Bethe_State& State, Heis_Bethe_State& RefScanState, string defaultScanStatename)
{
name << "HEIS_";
if (whichDSF == 'Z') name << "Z";
@@ -139,15 +131,6 @@ namespace ABACUS {
name << State.base.Mdown;
if (defaultScanStatename == "") name << "_" << State.label;
else name << "_" << defaultScanStatename;
- /*
- if (fixed_iK) {
- name << "_iK_";
- for (int i = 0; i < int(log10(DP(State.chain.Nsites/2))) - int(log10(DP(iKneeded))); ++i) name << "0";
- name << iKneeded;
- }
- */
- // From ABACUS++G_8 onwards: for Heisenberg, always scan over all momentum integers
- //if (iKmin == iKmax) name << "_iK_" << iKmin; else name << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
if (kBT > 0.0) name << "_kBT_" << kBT;
if (whichDSF == 'q') name << "_N2_" << RefScanState.chain.Nsites;
@@ -155,10 +138,11 @@ namespace ABACUS {
}
- // One-D spinless fermions:
+ // One-D spinless fermions: IN DEVELOPMENT
/*
- void ODSLF_Data_File_Name (stringstream& name, char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax, DP kBT, int N2, string defaultScanStatename)
- {
+ void ODSLF_Data_File_Name (stringstream& name, char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
+ DP kBT, int N2, string defaultScanStatename)
+ {
name << "ODSLF_";
if (whichDSF == 'Z') name << "Z";
else if (whichDSF == 'm') name << "cdag_c";
@@ -176,11 +160,11 @@ namespace ABACUS {
if (whichDSF == 'q') name << "_N2_" << N2;
return;
- }
+ }
- //void Data_File_Name (stringstream& name, char whichDSF, bool fixed_iK, int iKneeded, Heis_Bethe_State& State, Heis_Bethe_State& RefScanState)
- void Data_File_Name (stringstream& name, char whichDSF, int iKmin, int iKmax, DP kBT, ODSLF_Bethe_State& State, ODSLF_Bethe_State& RefScanState, string defaultScanStatename)
- {
+ void Data_File_Name (stringstream& name, char whichDSF, int iKmin, int iKmax, DP kBT,
+ ODSLF_Bethe_State& State, ODSLF_Bethe_State& RefScanState, string defaultScanStatename)
+ {
name << "ODSLF_";
if (whichDSF == 'Z') name << "Z";
else if (whichDSF == 'm') name << "cdag_c";
@@ -195,16 +179,16 @@ namespace ABACUS {
for (int i = 0; i < int(log10(DP(State.chain.Nsites/2))) - int(log10(DP(State.base.Mdown))); ++i) name << "0";
name << State.base.Mdown;
if (fixed_iK) {
- name << "_iK_";
- for (int i = 0; i < int(log10(DP(State.chain.Nsites/2))) - int(log10(DP(iKneeded))); ++i) name << "0";
- name << iKneeded;
+ name << "_iK_";
+ for (int i = 0; i < int(log10(DP(State.chain.Nsites/2))) - int(log10(DP(iKneeded))); ++i) name << "0";
+ name << iKneeded;
}
if (iKmin == iKmax) name << "_iK_" << iKmin; else name << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
if (kBT > 0.0) name << "_kBT_" << kBT;
if (whichDSF == 'q') name << "_N2_" << RefScanState.chain.Nsites;
return;
- }
-*/
+ }
+ */
} // namespace ABACUS
diff --git a/src/UTILS/Smoothen_RAW_into_SF.cc b/src/UTILS/Smoothen_RAW_into_SF.cc
index 638ddbf..72259c1 100644
--- a/src/UTILS/Smoothen_RAW_into_SF.cc
+++ b/src/UTILS/Smoothen_RAW_into_SF.cc
@@ -49,7 +49,6 @@ namespace ABACUS {
DP omega;
int iK;
DP FF;
- //int conv;
DP dev;
string label;
@@ -69,16 +68,13 @@ namespace ABACUS {
DP SFfactor = 1.0;
while (RAW_infile.peek() != EOF) {
- //RAW_infile >> omega >> iK >> FF >> conv >> label;
RAW_infile >> omega >> iK >> FF >> dev >> label;
if (iK >= iKmin && iK <= iKmax && fabs(omega) > 1.0e-8) { // remove connected part of DSF
- //SSF[iK - iKmin] += FF * FF;
for (int deltaiK = -DiK; deltaiK <= DiK; ++deltaiK)
if (iK + deltaiK >= iKmin && iK + deltaiK <= iKmax)
SSF[iK + deltaiK - iKmin] += Kweight[abs(deltaiK)] * FF * FF;
for (int iomega = 0; iomega < Nom; ++iomega)
if (big_gwidth_used > (d_omega = fabs(omegaout[iomega] - omega))) {
- //DSF[iomega][iK - iKmin] += FF * FF * exp(-d_omega*d_omega * oneovertwowidthsq);
SFfactor = FF * FF * exp(-d_omega*d_omega * oneovertwowidthsq);
ASF[iomega] += SFfactor;
if (fabs(omega) > 1.0e-12) // exclude the delta function contribution coming from diagonal term, if present
@@ -107,7 +103,6 @@ namespace ABACUS {
stringstream DSF_stringstream; string DSF_string;
DSF_stringstream << prefix;
- //if (iKmax != iKmin) DSF_stringstream << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
if (DiK > 0) DSF_stringstream << "_DiK_" << DiK;
DSF_stringstream << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << gwidth << ".dsf";
DSF_string = DSF_stringstream.str(); const char* DSF_Cstr = DSF_string.c_str();
@@ -125,7 +120,6 @@ namespace ABACUS {
stringstream SSF_stringstream; string SSF_string;
SSF_stringstream << prefix;
- //if (iKmin != iKmax) SSF_stringstream << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
if (DiK > 0) SSF_stringstream << "_DiK_" << DiK;
SSF_stringstream << ".ssf";
SSF_string = SSF_stringstream.str(); const char* SSF_Cstr = SSF_string.c_str();
@@ -143,7 +137,6 @@ namespace ABACUS {
stringstream ASF_stringstream; string ASF_string;
ASF_stringstream << prefix;
- //if (iKmax != iKmin) DSF_stringstream << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
ASF_stringstream << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << gwidth << ".asf";
ASF_string = ASF_stringstream.str(); const char* ASF_Cstr = ASF_string.c_str();
@@ -192,7 +185,6 @@ namespace ABACUS {
DP omega;
int iK;
DP FF;
- //int conv;
DP dev;
string label;
@@ -214,10 +206,6 @@ namespace ABACUS {
for (int ns = 0; ns < weight.size(); ++ns) {
// Open the original raw file:
- //stringstream RAW_stringstream; string RAW_string;
- //RAW_stringstream << prefix << ".raw";
- //RAW_string = RAW_stringstream.str();
- //const char* RAW_Cstr = RAW_string.c_str();
const char* RAW_Cstr = rawfilename[ns].c_str();
ifstream RAW_infile;
@@ -228,13 +216,11 @@ namespace ABACUS {
}
while (RAW_infile.peek() != EOF) {
- //RAW_infile >> omega >> iK >> FF >> conv >> label;
RAW_infile >> omega >> iK >> FF >> dev >> label;
if (iK >= iKmin && iK <= iKmax && fabs(omega) > 1.0e-8) { // remove connected part of DSF)
SSF[iK - iKmin] += weight[ns] * FF * FF;
for (int iomega = 0; iomega < Nom; ++iomega)
if (big_gwidth_used > (d_omega = fabs(omegaout[iomega] - omega))) {
- //DSF[iomega][iK - iKmin] += FF * FF * exp(-d_omega*d_omega * oneovertwowidthsq);
SFfactor = weight[ns] * FF * FF * exp(-d_omega*d_omega * oneovertwowidthsq);
ASF[iomega] += SFfactor;
if (fabs(omega) > 1.0e-12) // exclude the delta function contribution coming from diagonal term, if present
@@ -264,7 +250,6 @@ namespace ABACUS {
stringstream DSF_stringstream; string DSF_string;
DSF_stringstream << prefix;
- //if (iKmax != iKmin) DSF_stringstream << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
DSF_stringstream << "_ns_" << weight.size();
if (DiK > 0) DSF_stringstream << "_DiK_" << DiK;
DSF_stringstream << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << gwidth << ".dsf";
@@ -283,7 +268,6 @@ namespace ABACUS {
stringstream SSF_stringstream; string SSF_string;
SSF_stringstream << prefix;
- //if (iKmin != iKmax) SSF_stringstream << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
SSF_stringstream << "_ns_" << weight.size();
SSF_stringstream << ".ssf";
SSF_string = SSF_stringstream.str(); const char* SSF_Cstr = SSF_string.c_str();
@@ -301,7 +285,6 @@ namespace ABACUS {
stringstream ASF_stringstream; string ASF_string;
ASF_stringstream << prefix;
- //if (iKmax != iKmin) DSF_stringstream << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
ASF_stringstream << "_ns_" << weight.size();
ASF_stringstream << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << gwidth << ".asf";
ASF_string = ASF_stringstream.str(); const char* ASF_Cstr = ASF_string.c_str();
@@ -317,7 +300,6 @@ namespace ABACUS {
ASF_outfile.close();
-
// Check sums:
DP sumdsf = 0.0;
DP sumssf = 0.0;
@@ -361,7 +343,6 @@ namespace ABACUS {
DP omega;
int iK;
DP FF;
- //int conv;
DP dev;
string label;
@@ -373,7 +354,6 @@ namespace ABACUS {
DP oneovertwowidthsq = 1.0/(2.0 * gwidth * gwidth);
while (RAW_infile.peek() != EOF) {
- //RAW_infile >> omega >> iK >> FF >> conv >> label;
RAW_infile >> omega >> iK >> FF >> dev >> label;
if (iK >= iKmin && iK <= iKmax && fabs(omega) > 1.0e-8) { // remove connected part of DSF)
for (int iomega = 0; iomega < Nom; ++iomega)
@@ -390,7 +370,6 @@ namespace ABACUS {
ASF[iomega] *= normalization_used;
// Output to .asf file
-
stringstream ASF_stringstream; string ASF_string;
ASF_stringstream << prefix;
//if (iKmax != iKmin) DSF_stringstream << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
diff --git a/src/UTILS/Smoothen_RAW_into_SF_LiebLin_Scaled.cc b/src/UTILS/Smoothen_RAW_into_SF_LiebLin_Scaled.cc
index 2853a32..4365dcd 100644
--- a/src/UTILS/Smoothen_RAW_into_SF_LiebLin_Scaled.cc
+++ b/src/UTILS/Smoothen_RAW_into_SF_LiebLin_Scaled.cc
@@ -21,7 +21,7 @@ using namespace ABACUS;
namespace ABACUS {
DP Smoothen_RAW_into_SF_LiebLin_Scaled (string prefix, DP L, int N, int iKmin, int iKmax, int DiK,
- DP ommin, DP ommax, int Nom, DP width, DP normalization)
+ DP ommin, DP ommax, int Nom, DP width, DP normalization)
{
// DiK is the (half-)window in iK which is averaged over. A single iK means DiK == 0.
@@ -51,7 +51,6 @@ namespace ABACUS {
DP omega;
int iK;
DP FF;
- //int conv;
DP dev;
string label;
@@ -76,9 +75,10 @@ namespace ABACUS {
// For iK > N, there are N states.
for (iK = iKmin; iK <= iKmax; ++iK)
- //gwidth[iK - iKmin] = width * 2.0 * ABACUS::min( pow(twoPI * ABACUS::max(abs(iK),1)/L, 2.0), pow(twoPI * N/L, 2.0))/ABACUS::min(N, ABACUS::max(abs(iK), 1));
- // Make sure the width does not become lower than the omegaout raster:
- gwidth[iK - iKmin] = ABACUS::max(2.0 * (ommax - ommin)/Nom, width * 2.0 * ABACUS::min( pow(twoPI * ABACUS::max(abs(iK),1)/L, 2.0), pow(twoPI * N/L, 2.0))/ABACUS::min(N, ABACUS::max(abs(iK), 1)));
+ // Make sure the width does not become lower than the omegaout raster:
+ gwidth[iK - iKmin] = ABACUS::max(2.0 * (ommax - ommin)/Nom, width * 2.0
+ * ABACUS::min( pow(twoPI * ABACUS::max(abs(iK),1)/L, 2.0),
+ pow(twoPI * N/L, 2.0))/ABACUS::min(N, ABACUS::max(abs(iK), 1)));
Vect_DP big_gwidth_used (iKmax - iKmin + 1);
@@ -95,14 +95,12 @@ namespace ABACUS {
DP FFsq = 0.0;
while (RAW_infile.peek() != EOF) {
- //RAW_infile >> omega >> iK >> FF >> conv >> label;
RAW_infile >> omega >> iK >> FF >> dev >> label;
if (iK >= iKmin && iK <= iKmax && fabs(omega) > 1.0e-8) { // remove connected part of DSF
FFsq = FF * FF;
SSF[iK - iKmin] += FFsq;
for (int iomega = 0; iomega < Nom; ++iomega)
if (big_gwidth_used[iK - iKmin] > (d_omega = fabs(omegaout[iomega] - omega)))
- //DSF[iomega][iK - iKmin] += FF * FF * normalization_used[iK - iKmin] * exp(-d_omega*d_omega * oneovertwowidthsq[iK - iKmin]);
for (int deltaiK = -DiK; deltaiK <= DiK; ++deltaiK)
if (iK + deltaiK >= iKmin && iK + deltaiK <= iKmax)
DSFS[iomega][iK + deltaiK - iKmin] += Kweight[abs(deltaiK)] * FFsq * normalization_used[iK + deltaiK - iKmin]
@@ -112,19 +110,13 @@ namespace ABACUS {
RAW_infile.close();
// Reset proper normalization:
- //DP normalization_used = normalization * 1.0/(sqrt(twoPI) * gwidth); // Gaussian factor
for (int iK = 0; iK < iKmax - iKmin + 1; ++iK) {
SSF[iK] *= normalization/twoPI;
- //FSR[iK] *= normalization_used;
- //for (int iomega = 0; iomega < Nom; ++iomega)
- //DSF[iomega][iK] *= normalization_used;
}
// Output to .dsfs and .ssf files
-
stringstream DSFS_stringstream; string DSFS_string;
DSFS_stringstream << prefix;
- //if (iKmax != iKmin) DSF_stringstream << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
if (DiK > 0) DSFS_stringstream << "_DiK_" << DiK;
DSFS_stringstream << "_ommin_"<< ommin << "_ommax_" << ommax << "_Nom_" << Nom << "_w_" << width << ".dsfs";
DSFS_string = DSFS_stringstream.str(); const char* DSFS_Cstr = DSFS_string.c_str();
@@ -143,7 +135,6 @@ namespace ABACUS {
stringstream SSF_stringstream; string SSF_string;
SSF_stringstream << prefix;
- //if (iKmin != iKmax) SSF_stringstream << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
SSF_stringstream << ".ssf";
SSF_string = SSF_stringstream.str(); const char* SSF_Cstr = SSF_string.c_str();
@@ -159,13 +150,10 @@ namespace ABACUS {
// Check sums:
DP sumdsf = 0.0;
- //DP sumssf = 0.0;
for (int iK = 0; iK < iKmax - iKmin + 1; ++iK) {
- //sumssf += FSR[iK];
for (int iomega = 0; iomega < Nom; ++iomega)
sumdsf += DSFS[iomega][iK];
}
- //sumssf /= (iKmax - iKmin + 1);
sumdsf /= (iKmax - iKmin + 1) * Nom;
return(sumdsf);
diff --git a/src/UTILS/Sort_RAW_File.cc b/src/UTILS/Sort_RAW_File.cc
index 3d4ffe1..67f162a 100644
--- a/src/UTILS/Sort_RAW_File.cc
+++ b/src/UTILS/Sort_RAW_File.cc
@@ -26,106 +26,99 @@ namespace ABACUS {
void Sort_RAW_File (const char ff_file[], char optionchar, char whichDSF)
- {
- // Sorts FF in decreasing order for 'f' option, or energies in increasing order for option 'e', and writes .dat_srt file
+ {
+ // Sorts FF in decreasing order for 'f' option, or energies in increasing order for option 'e', and writes .dat_srt file
- if (!(optionchar == 'e' || optionchar == 'f')) ABACUSerror("Wrong option in Sort_FF");
+ if (!(optionchar == 'e' || optionchar == 'f')) ABACUSerror("Wrong option in Sort_FF");
- // Check size of threads file:
- struct stat statbuf;
+ // Check size of threads file:
+ struct stat statbuf;
- stat (ff_file, &statbuf);
- int filesize = statbuf.st_size;
+ stat (ff_file, &statbuf);
+ int filesize = statbuf.st_size;
- // Determine the number of entries approximately
- int entry_size = 2* sizeof(float) + 2*sizeof(int);
+ // Determine the number of entries approximately
+ int entry_size = 2* sizeof(float) + 2*sizeof(int);
- //const int MAXDATA = 50000000;
- const int MAXDATA = filesize/entry_size + 10;
+ //const int MAXDATA = 50000000;
+ const int MAXDATA = filesize/entry_size + 10;
- DP* omega = new DP[MAXDATA];
- int* iK = new int[MAXDATA];
- DP* ff = new DP[MAXDATA];
- DP* ff_im = new DP[MAXDATA];
- //int* conv = new int[MAXDATA];
- DP* dev = new DP[MAXDATA];
- string* label = new string[MAXDATA];
+ DP* omega = new DP[MAXDATA];
+ int* iK = new int[MAXDATA];
+ DP* ff = new DP[MAXDATA];
+ DP* ff_im = new DP[MAXDATA];
+ DP* dev = new DP[MAXDATA];
+ string* label = new string[MAXDATA];
- ifstream infile;
- infile.open(ff_file);
+ ifstream infile;
+ infile.open(ff_file);
- if (infile.fail()) ABACUSerror("The input file was not opened successfully in Sort_RAW_File. ");
+ if (infile.fail()) ABACUSerror("The input file was not opened successfully in Sort_RAW_File. ");
- stringstream outfilename;
- string outfilename_string;
- outfilename << ff_file << "_srt_" << optionchar;
- outfilename_string = outfilename.str();
- const char* outfilename_c_str = outfilename_string.c_str();
+ stringstream outfilename;
+ string outfilename_string;
+ outfilename << ff_file << "_srt_" << optionchar;
+ outfilename_string = outfilename.str();
+ const char* outfilename_c_str = outfilename_string.c_str();
- ofstream outfile;
- outfile.open(outfilename_c_str);
- outfile.precision(16);
+ ofstream outfile;
+ outfile.open(outfilename_c_str);
+ outfile.precision(16);
- int Ndata = 0;
- while (((infile.peek()) != EOF) && (Ndata < MAXDATA)) {
+ int Ndata = 0;
+ while (((infile.peek()) != EOF) && (Ndata < MAXDATA)) {
- infile >> omega[Ndata];
- infile >> iK[Ndata];
- if (whichDSF != 'Z') infile >> ff[Ndata];
- if (whichDSF == 'q') infile >> ff_im[Ndata]; // imaginary part of overlap, quench case
- //infile >> conv[Ndata];
- infile >> dev[Ndata];
- infile >> label[Ndata];
+ infile >> omega[Ndata];
+ infile >> iK[Ndata];
+ if (whichDSF != 'Z') infile >> ff[Ndata];
+ if (whichDSF == 'q') infile >> ff_im[Ndata]; // imaginary part of overlap, quench case
+ infile >> dev[Ndata];
+ infile >> label[Ndata];
- Ndata++;
+ Ndata++;
+ }
+ infile.close();
+
+ int* index = new int[Ndata];
+ DP* ffsq = new DP[Ndata];
+
+ for (int i = 0; i < Ndata; ++i) index[i] = i;
+ for (int i = 0; i < Ndata; ++i) ffsq[i] = ff[i] * ff[i];
+
+ if (optionchar == 'f') QuickSort(ffsq, index, 0, Ndata - 1);
+ else if (optionchar == 'e') QuickSort(omega, index, 0, Ndata - 1);
+
+ for (int i = 0; i < Ndata; i++) {
+
+ if (i > 0) outfile << endl;
+ if (optionchar == 'f') {
+
+ outfile << omega[index[Ndata - 1 - i] ] << "\t" << iK[index[Ndata - 1 - i] ];
+ if (whichDSF != 'Z') outfile << "\t" << ff[index[Ndata - 1 - i] ];
+ if (whichDSF == 'q') outfile << "\t" << ff_im[index[Ndata - 1 - i] ];
+ outfile << "\t" << dev[index[Ndata - 1 - i] ] << "\t" << label[index[Ndata - 1 - i] ];
}
- infile.close();
-
- int* index = new int[Ndata];
- DP* ffsq = new DP[Ndata];
-
- for (int i = 0; i < Ndata; ++i) index[i] = i;
- for (int i = 0; i < Ndata; ++i) ffsq[i] = ff[i] * ff[i];
-
- if (optionchar == 'f') QuickSort(ffsq, index, 0, Ndata - 1);
- else if (optionchar == 'e') QuickSort(omega, index, 0, Ndata - 1);
-
- for (int i = 0; i < Ndata; i++) {
-
- if (i > 0) outfile << endl;
- if (optionchar == 'f') {
-
- outfile << omega[index[Ndata - 1 - i] ] << "\t" << iK[index[Ndata - 1 - i] ];
- if (whichDSF != 'Z') outfile << "\t" << ff[index[Ndata - 1 - i] ];
- if (whichDSF == 'q') outfile << "\t" << ff_im[index[Ndata - 1 - i] ];
- outfile << "\t" //<< conv[index[Ndata - 1 - i] ] << "\t"
- << dev[index[Ndata - 1 - i] ] << "\t"
- << label[index[Ndata - 1 - i] ];
- }
- else if (optionchar == 'e') {
- outfile << omega[i] << "\t" << iK[index[i] ];
- if (whichDSF != 'Z') outfile << "\t" << ff[index[i] ];
- if (whichDSF == 'q') outfile << "\t" << ff_im[index[i] ];
- outfile << "\t" //<< conv[index[i] ] << "\t"
- << dev[index[i] ] << "\t"
- << label[index[i] ];
- }
+ else if (optionchar == 'e') {
+ outfile << omega[i] << "\t" << iK[index[i] ];
+ if (whichDSF != 'Z') outfile << "\t" << ff[index[i] ];
+ if (whichDSF == 'q') outfile << "\t" << ff_im[index[i] ];
+ outfile << "\t" << dev[index[i] ] << "\t" << label[index[i] ];
}
-
- outfile.close();
-
- delete[] omega;
- delete[] iK;
- delete[] ff;
- delete[] ff_im;
- //delete[] conv;
- delete[] dev;
- delete[] label;
-
- delete[] index;
- delete[] ffsq;
-
- return;
}
+ outfile.close();
+
+ delete[] omega;
+ delete[] iK;
+ delete[] ff;
+ delete[] ff_im;
+ delete[] dev;
+ delete[] label;
+
+ delete[] index;
+ delete[] ffsq;
+
+ return;
+ }
+
} // namespace ABACUS
diff --git a/src/UTILS/State_Label.cc b/src/UTILS/State_Label.cc
index d2d0874..f6eaaf7 100644
--- a/src/UTILS/State_Label.cc
+++ b/src/UTILS/State_Label.cc
@@ -50,9 +50,7 @@ namespace ABACUS {
{
string::size_type i1 = label.find(LABELSEP);
- //cout << "Extracting Base_Label from label " << label << endl;
string baselabel = label.substr(0, i1);
- //cout << "Extracted Base_Label " << baselabel << endl;
return(baselabel);
}
@@ -76,7 +74,6 @@ namespace ABACUS {
int remainder = int_to_convert;
stringstream result_strstrm;
do {
- //cout << "remainder = " << remainder << "\tnext index = " << remainder - ABACUScodingsize * (remainder/ABACUScodingsize) << endl;
result_strstrm << ABACUScoding[remainder - ABACUScodingsize * (remainder/ABACUScodingsize)];
remainder /= ABACUScodingsize;
} while (remainder > 0);
@@ -120,22 +117,13 @@ namespace ABACUS {
string nexclabel = label.substr(i1+1, i2-i1-1);
string Ix2exclabel = label.substr(i2+1);
- //cout << "label: " << label << endl;
- //cout << "baselabel: " << baselabel << endl;
- //cout << "nexclabel: " << nexclabel << endl;
- //cout << "Ix2exclabel: " << Ix2exclabel << endl;
-
// Read off the base label: count the number of TYPESEP in baselabel
int nbar = 0;
for (unsigned int i = 0; i < baselabel.length(); ++i) if (baselabel[i] == TYPESEP) nbar++;
- //cout << "nbar = " << nbar << endl;
-
// There are now nbar + 1 base label data:
int ntypes = nbar + 1;
- //cout << "ntypes = " << ntypes << endl;
-
Vect<int> type(ntypes); // integer type labels of the types present
type[0] = 0; // always the case by convention
Vect<int> M(ntypes); // how many particles of each type
@@ -183,8 +171,6 @@ namespace ABACUS {
} // else if ntypes > 1
- //cout << "ntypes = " << ntypes << "\tM = " << M << endl;
-
// baselabel is now completely read
// Define some dud nex, Ix2old, Ix2exc:
@@ -213,22 +199,14 @@ namespace ABACUS {
string nexclabel = label.substr(i1+1, i2-i1-1);
string Ix2exclabel = label.substr(i2+1);
- //cout << "label: " << label << endl;
- //cout << "baselabel: " << baselabel << endl;
- //cout << "nexclabel: " << nexclabel << endl;
- //cout << "Ix2exclabel: " << Ix2exclabel << endl;
// Read off the base label: count the number of TYPESEP in baselabel
int nbar = 0;
for (unsigned int i = 0; i < baselabel.length(); ++i) if (baselabel[i] == TYPESEP) nbar++;
- //cout << "nbar = " << nbar << endl;
-
// There are now nbar + 1 base label data:
int ntypes = nbar + 1;
- //cout << "ntypes = " << ntypes << endl;
-
Vect<int> type(ntypes); // integer type labels of the types present
type[0] = 0; // always the case by convention
Vect<int> M(ntypes); // how many particles of each type
@@ -317,10 +295,6 @@ namespace ABACUS {
// nexc is now completely read
- //cout << "typefound: " << type << endl;
- //cout << "Mfound: " << M << endl;
- //cout << "nexcfound: " << nexc << endl;
-
// Now read off the (compressed) jexc and Ix2exc vectors of vectors:
Vect<Vect<int> > Ix2old(ntypes); // which Ix2 will be excited
@@ -340,22 +314,17 @@ namespace ABACUS {
}
for (int iexc = 0; iexc < nexc[itype]; ++iexc) {
//string::size_type i1 = Ix2exclabelremaining.find(INEXCSEP);
- string::size_type i2 = (iexc < nexc[itype] - 1 ? Ix2exclabelremaining.find(EXCSEP) : Ix2exclabelremaining.find(TYPESEP)); // careful here!
- //cout << "\t" << itype << "\t" << iexc << "\t" << Ix2exclabelremaining << "\t" << i1 << "\t" << i2 << endl;
- //string Ix2oldread = Ix2exclabelremaining.substr(0,i1);
- //string Ix2excread = Ix2exclabelremaining.substr(i1+1,i2-i1-1);
+ string::size_type i2 = (iexc < nexc[itype] - 1 ? Ix2exclabelremaining.find(EXCSEP)
+ : Ix2exclabelremaining.find(TYPESEP)); // careful here!
string Ix2excIDread = Ix2exclabelremaining.substr(0,i2);
int Ix2excID = Convert_STR_to_POSINT(Ix2excIDread);
- Ix2old[itype][iexc] = OriginIx2[type[itype] ][Ix2excID - M[itype] * (Ix2excID/M[itype])]; // index is remainder w/r to nr of strings of this type
+ Ix2old[itype][iexc] = OriginIx2[type[itype] ][Ix2excID - M[itype] * (Ix2excID/M[itype])];
+ // index is remainder w/r to nr of strings of this type
// Convention: if remainder is even, moving left. If odd, moving right.
// 0 means move one unit left, 1 means move one unit right, etc.
- //Ix2exc[itype][iexc] = Ix2old[itype][iexc] + (Ix2excID/M[itype] % 2 ? 2 : -2) * (Ix2excID/(2 * M[itype]) + 0);
- Ix2exc[itype][iexc] = Ix2old[itype][iexc] + (Ix2excID/M[itype] % 2 ? 2 : -2) * (Ix2excID/(2 * M[itype]) + 1); // ABACUS++T_8 onwards
+ Ix2exc[itype][iexc] = Ix2old[itype][iexc] + (Ix2excID/M[itype] % 2 ? 2 : -2)
+ * (Ix2excID/(2 * M[itype]) + 1); // ABACUS++T_8 onwards
- //istringstream Ix2oldreadbuffer (Ix2oldread);
- //Ix2oldreadbuffer >> Ix2old[itype][iexc];
- //istringstream Ix2excreadbuffer (Ix2excread);
- //Ix2excreadbuffer >> Ix2exc[itype][iexc];
// Remove everything up to index i2 in Ix2exclabelremaining
Ix2exclabelremaining = Ix2exclabelremaining.substr(i2+1);
}
@@ -363,47 +332,27 @@ namespace ABACUS {
// Now read off the Ix2old, Ix2exc of the last type: this is always done
for (int iexc = 0; iexc < nexc[ntypes - 1] - 1; ++iexc) {
- //string::size_type i1 = Ix2exclabelremaining.find(INEXCSEP);
string::size_type i2 = Ix2exclabelremaining.find(EXCSEP);
- //string Ix2oldread = Ix2exclabelremaining.substr(0,i1);
- //string Ix2excread = Ix2exclabelremaining.substr(i1+1,i2-i1-1);
string Ix2excIDread = Ix2exclabelremaining.substr(0,i2);
int Ix2excID = Convert_STR_to_POSINT(Ix2excIDread);
- Ix2old[ntypes - 1][iexc] = OriginIx2[type[ntypes - 1] ][Ix2excID - M[ntypes - 1] * (Ix2excID/M[ntypes - 1])]; // index is remainder w/r to nr of strings of this type
+ Ix2old[ntypes - 1][iexc] = OriginIx2[type[ntypes - 1] ][Ix2excID - M[ntypes - 1] * (Ix2excID/M[ntypes - 1])];
+ // index is remainder w/r to nr of strings of this type
// Convention: if remainder is even, moving left. If odd, moving right.
- //Ix2exc[ntypes - 1][iexc] = Ix2old[ntypes - 1][iexc] + (Ix2excID/M[ntypes - 1] % 2 ? 2 : -2) * (Ix2excID/(2 * M[ntypes - 1]) + 0);
- Ix2exc[ntypes - 1][iexc] = Ix2old[ntypes - 1][iexc] + (Ix2excID/M[ntypes - 1] % 2 ? 2 : -2) * (Ix2excID/(2 * M[ntypes - 1]) + 1); // ABACUS++T_8 onwards
+ Ix2exc[ntypes - 1][iexc] = Ix2old[ntypes - 1][iexc] + (Ix2excID/M[ntypes - 1] % 2 ? 2 : -2)
+ * (Ix2excID/(2 * M[ntypes - 1]) + 1); // ABACUS++T_8 onwards
- //istringstream Ix2oldreadbuffer (Ix2oldread);
- //Ix2oldreadbuffer >> Ix2old[ntypes - 1][iexc];
- //istringstream Ix2excreadbuffer (Ix2excread);
- //Ix2excreadbuffer >> Ix2exc[ntypes - 1][iexc];
// Remove everything up to index i2 in Ix2exclabelremaining
Ix2exclabelremaining = Ix2exclabelremaining.substr(i2+1);
}
// Now read off the last pair:
int Ix2excID = Convert_STR_to_POSINT(Ix2exclabelremaining);
- Ix2old[ntypes - 1][ABACUS::max(nexc[ntypes - 1] - 1,0)] = OriginIx2[type[ntypes - 1] ][Ix2excID - M[ntypes - 1] * (Ix2excID/M[ntypes - 1])]; // index is remainder w/r to nr of strings of this type
+ Ix2old[ntypes - 1][ABACUS::max(nexc[ntypes - 1] - 1,0)] =
+ OriginIx2[type[ntypes - 1] ][Ix2excID - M[ntypes - 1] * (Ix2excID/M[ntypes - 1])];
+ // index is remainder w/r to nr of strings of this type
// Convention: if remainder is even, moving left. If odd, moving right.
- //Ix2exc[ntypes - 1][ABACUS::max(nexc[ntypes - 1] - 1,0)] = Ix2old[ntypes - 1][nexc[ntypes - 1] - 1] + (Ix2excID/M[ntypes - 1] % 2 ? 2 : -2) * (Ix2excID/(2 * M[ntypes - 1]) + 0);
- Ix2exc[ntypes - 1][ABACUS::max(nexc[ntypes - 1] - 1,0)] = Ix2old[ntypes - 1][nexc[ntypes - 1] - 1] + (Ix2excID/M[ntypes - 1] % 2 ? 2 : -2) * (Ix2excID/(2 * M[ntypes - 1]) + 1); // ABACUS++T_8 onwards
-
- //string::size_type ilast = Ix2exclabelremaining.find(INEXCSEP);
- //string Ix2oldread = Ix2exclabelremaining.substr(0,ilast);
- //string Ix2excread = Ix2exclabelremaining.substr(ilast+1);
- //istringstream Ix2oldreadbuffer (Ix2oldread);
- //Ix2oldreadbuffer >> Ix2old[ntypes - 1][nexc[ntypes - 1] - 1];
- //istringstream Ix2excreadbuffer (Ix2excread);
- //Ix2excreadbuffer >> Ix2exc[ntypes - 1][nexc[ntypes - 1] - 1];
-
- //cout << "nexc = " << endl;
- //cout << nexc << endl;
- //cout << "Ix2old and Ix2exc: " << endl;
- //for (int itype = 0; itype < ntypes; ++itype) {
- //cout << "Ix2old["<< itype << "]: " << Ix2old[itype] << endl;
- //cout << "Ix2exc["<< itype << "]: " << Ix2exc[itype] << endl;
- //}
+ Ix2exc[ntypes - 1][ABACUS::max(nexc[ntypes - 1] - 1,0)] = Ix2old[ntypes - 1][nexc[ntypes - 1] - 1]
+ + (Ix2excID/M[ntypes - 1] % 2 ? 2 : -2) * (Ix2excID/(2 * M[ntypes - 1]) + 1); // ABACUS++T_8 onwards
State_Label_Data labeldata (type, M, nexc, Ix2old, Ix2exc);
@@ -421,43 +370,28 @@ namespace ABACUS {
{
// This function produces a compressed label.
- //cout << "Label A" << endl;
-
- //cout << "\t" << data.M.size() << endl;
- //cout << "\t" << data.M[0] << endl;
-
string label;
// Write the base:
// First, particles of type 0:
- //cout << "Label A2" << endl;
stringstream M0out;
- //cout << "Label A3" << endl;
- //cout << "\t" << data.M[0] << endl;
M0out << data.M[0];
- //cout << "Label A4" << endl;
label += M0out.str();
- //cout << "Label A5" << endl;
for (int itype = 1; itype < data.M.size(); ++itype) {
- //cout << "\ta" << itype << "\t" << data.M.size() << endl;
if (data.M[itype] > 0) {
label += TYPESEP;
stringstream typeout;
typeout << data.type[itype];
label += typeout.str();
label += EXCSEP;
- //cout << "\tc" << endl;
stringstream Mout;
Mout << data.M[itype];
label += Mout.str();
- //cout << "\td" << endl;
}
}
label += LABELSEP;
- //cout << "Label B" << endl;
-
// Now the nexc:
stringstream nexc0out;
nexc0out << data.nexc[0];
@@ -470,8 +404,6 @@ namespace ABACUS {
}
label += LABELSEP;
- //cout << "Label C" << endl;
-
// Now the displacements:
// The conventions are as follows.
// For each excitation, an integer number ID is given according to the following rules:
@@ -489,15 +421,15 @@ namespace ABACUS {
int holeindex = -1;
do {
holeindex++;
- } while (OriginIx2[data.type[itype] ][holeindex] != data.Ix2old[itype][iexc] && holeindex < OriginIx2[data.type[itype] ].size() - 1);
- if (holeindex == OriginIx2[data.type[itype] ].size()) ABACUSerror("Going out of bounds in Compress_Label.");
+ } while (OriginIx2[data.type[itype] ][holeindex] != data.Ix2old[itype][iexc]
+ && holeindex < OriginIx2[data.type[itype] ].size() - 1);
+ if (holeindex == OriginIx2[data.type[itype] ].size())
+ ABACUSerror("Going out of bounds in Compress_Label.");
excID = excID * data.M[itype] + holeindex;
label += Convert_POSINT_to_STR(excID);
} // for iexc
} // for itype
- //cout << "Label D" << endl;
-
return(label);
}
@@ -512,13 +444,17 @@ namespace ABACUS {
{
// This function does not assume any ordering of the Ix2.
- if (ScanIx2.size() != OriginIx2.size()) ABACUSerror("ScanIx2.size() != OriginIx2.size() in Find_Label.");
- for (int i = 0; i < ScanIx2.size(); ++i) if (ScanIx2[i].size() != OriginIx2[i].size()) ABACUSerror("ScanIx2[i].size() != OriginIx2[i].size() in Find_Label.");
+ if (ScanIx2.size() != OriginIx2.size())
+ ABACUSerror("ScanIx2.size() != OriginIx2.size() in Find_Label.");
+ for (int i = 0; i < ScanIx2.size(); ++i)
+ if (ScanIx2[i].size() != OriginIx2[i].size())
+ ABACUSerror("ScanIx2[i].size() != OriginIx2[i].size() in Find_Label.");
// Set the state ulabel:
// Count the number of types present:
int ntypespresent = 0;
- for (int is = 0; is < ScanIx2.size(); ++is) if (is == 0 || ScanIx2[is].size() > 0) ntypespresent++; // type 0 is by default always present
+ for (int is = 0; is < ScanIx2.size(); ++is)
+ if (is == 0 || ScanIx2[is].size() > 0) ntypespresent++; // type 0 is by default always present
Vect<int> type_ref(ntypespresent);
Vect<int> M_ref(ntypespresent);
@@ -541,10 +477,15 @@ namespace ABACUS {
for (int it = 0; it < ntypespresent; ++it) Ix2exc_ref[it] = Vect<int>(ABACUS::max(nexc_ref[it],1));
for (int it = 0; it < ntypespresent; ++it) {
int nexccheck = 0;
- for (int i = 0; i < M_ref[it]; ++i) if (!OriginIx2[type_ref[it] ].includes(ScanIx2[type_ref[it] ][i])) Ix2exc_ref[it][nexccheck++] = ScanIx2[type_ref[it] ][i];
- if (nexccheck != nexc_ref[it]) ABACUSerror("Counting excitations wrong (1) in Return_State_Label");
+ for (int i = 0; i < M_ref[it]; ++i)
+ if (!OriginIx2[type_ref[it] ].includes(ScanIx2[type_ref[it] ][i]))
+ Ix2exc_ref[it][nexccheck++] = ScanIx2[type_ref[it] ][i];
+ if (nexccheck != nexc_ref[it])
+ ABACUSerror("Counting excitations wrong (1) in Return_State_Label");
nexccheck = 0;
- for (int i = 0; i < M_ref[it]; ++i) if (!ScanIx2[type_ref[it] ].includes(OriginIx2[type_ref[it] ][i])) Ix2old_ref[it][nexccheck++] = OriginIx2[type_ref[it] ][i];
+ for (int i = 0; i < M_ref[it]; ++i)
+ if (!ScanIx2[type_ref[it] ].includes(OriginIx2[type_ref[it] ][i]))
+ Ix2old_ref[it][nexccheck++] = OriginIx2[type_ref[it] ][i];
if (nexccheck != nexc_ref[it]) {
cout << OriginIx2 << endl;
cout << ScanIx2 << endl;
@@ -572,19 +513,16 @@ namespace ABACUS {
}
- //bool Set_to_Label (string label_ref, Vect<Vect<int> >& Ix2, const Vect<Vect<int> >& OriginIx2)
+
Vect<Vect<int> > Return_Ix2_from_Label (string label_ref, const Vect<Vect<int> >& OriginIx2)
{
// ASSUMPTIONS:
// OriginIx2 is ordered.
- //Ix2 = OriginIx2; // this will fail if the sizes are incompatible
Vect<Vect<int> > Ix2 = OriginIx2; // this will fail if the sizes are incompatible
State_Label_Data labeldata = Read_State_Label (label_ref, OriginIx2);
- //cout << "Read label OK" << endl;
-
// Now set the excitations:
for (int it = 0; it < labeldata.type.size(); ++it)
for (int iexc = 0; iexc < labeldata.nexc[it]; ++iexc)
@@ -596,12 +534,9 @@ namespace ABACUS {
// Now reorder the Ix2 to follow convention:
for (int il = 0; il < Ix2.size(); ++il) Ix2[il].QuickSort();
- //cout << "Ix2 found = " << Ix2 << endl;
-
return(Ix2);
- //return(true);
}
- // Specialization to Lieb-Liniger:
+
Vect<int> Return_Ix2_from_Label (string label_ref, const Vect<int>& OriginIx2)
{
Vect<Vect<int> > OriginIx2here(1);
@@ -611,47 +546,4 @@ namespace ABACUS {
}
- /* DEPRECATED ++G_5
- // Conversion from one to the other:
- string Compress_Ulabel (string ulabel_ref, const Vect<Vect<int> >& OriginIx2)
- {
- // From a normal label, return a compressed one.
- State_Label_Data data = Read_State_Ulabel (ulabel_ref);
-
- return(Return_State_Label(data, OriginIx2));
- }
-
- string Compress_Ulabel (string ulabel_ref, const Vect<int>& OriginIx2)
- // if there is only one type
- {
- // From a normal label, return a compressed one.
- Vect<Vect<int> > OriginIx2here(1);
- OriginIx2here[0] = OriginIx2;
-
- State_Label_Data data = Read_State_Ulabel (ulabel_ref);
-
- return(Return_State_Label(data, OriginIx2here));
- }
-
- string Uncompress_Label (string label_ref, const Vect<Vect<int> >& OriginIx2)
- {
- // From a compressed label, return a normal one.
- State_Label_Data data = Read_State_Label (label_ref, OriginIx2);
-
- return(Return_State_Ulabel(data));
- }
-
- string Uncompress_Label (string label_ref, const Vect<int>& OriginIx2)
- // if there is only one type
- {
- // From a compressed label, return a normal one.
- Vect<Vect<int> > OriginIx2here(1);
- OriginIx2here[0] = OriginIx2;
-
- State_Label_Data data = Read_State_Label (label_ref, OriginIx2here);
-
- return(Return_State_Ulabel(data));
- }
- */
-
} // namespace ABACUS
diff --git a/src/XXX_VOA/SF_4p_client.cc b/src/XXX_VOA/SF_4p_client.cc
index 7c83a6f..657be29 100755
--- a/src/XXX_VOA/SF_4p_client.cc
+++ b/src/XXX_VOA/SF_4p_client.cc
@@ -41,9 +41,6 @@ namespace ABACUS {
MPI_Comm_rank (comm, &rank);
MPI_Recv (client_request, client_request_size, MPI_DOUBLE, server, MPI_ANY_TAG, comm, &status);
- //cout << "Client of rank " << rank << ": received request ";
- //for (int i = 0; i < client_request_size; ++i) cout << client_request[i] << " ";
- //cout << "with tag " << status.MPI_TAG << endl;
while (status.MPI_TAG) {
@@ -59,112 +56,12 @@ namespace ABACUS {
client_result[7] = SF_4p_opt (client_request[2], client_request[3], client_request[4],
int(client_request[5]), int(client_request[6]), Itable);
MPI_Send (client_result, client_result_size, MPI_DOUBLE, server, status.MPI_TAG, comm);
- //cout << "Client of rank " << rank << " sending complete" << endl;
// Wait for subsequent request from server
MPI_Recv (client_request, client_request_size, MPI_DOUBLE, server, MPI_ANY_TAG, comm, &status);
- //cout << "Client of rank " << rank << ": received request ";
- //for (int i = 0; i < client_request_size; ++i) cout << client_request[i] << " ";
- //cout << "with tag " << status.MPI_TAG << endl;
-
- }
-
- return;
- }
- /*
- void SF_4p_kwKW_alpha_client (MPI_Comm comm, DP req_prec, int max_rec, I_table Itable)
- {
- int server = 0;
- int rank;
-
- MPI_Status status;
-
- int client_request_size = 2;
- DP client_request[client_request_size]; // this is k, alpha
- int client_result_size = 3;
- DP client_result[client_result_size]; // this is k, alpha, SF_4p_kwKW_alpha
-
- MPI_Comm_rank (comm, &rank);
-
- MPI_Recv (client_request, client_request_size, MPI_DOUBLE, server, MPI_ANY_TAG, comm, &status);
- //cout << "Client of rank " << rank << ": received request ";
- //for (int i = 0; i < client_request_size; ++i) cout << client_request[i] << " ";
- //cout << "with tag " << status.MPI_TAG << endl;
-
- Vect_DP args_to_SF_4p_kwKW_alpha(4);
- args_to_SF_4p_kwKW_alpha[2] = req_prec;
- args_to_SF_4p_kwKW_alpha[3] = DP(max_rec);
-
- while (status.MPI_TAG) {
-
- args_to_SF_4p_kwKW_alpha[0] = client_request[0];
- args_to_SF_4p_kwKW_alpha[1] = client_request[1];
-
- // Result: SF_4p (k, omega)
- client_result[0] = client_request[0];
- client_result[1] = client_request[1];
- client_result[2] = SF_4p_kwKW_alpha (args_to_SF_4p_kwKW_alpha, Itable);
-
- MPI_Send (client_result, client_result_size, MPI_DOUBLE, server, status.MPI_TAG, comm);
- //cout << "Client of rank " << rank << " sending complete" << endl;
-
- // Wait for subsequent request from server
- MPI_Recv (client_request, client_request_size, MPI_DOUBLE, server, MPI_ANY_TAG, comm, &status);
- //cout << "Client of rank " << rank << ": received request ";
- //for (int i = 0; i < client_request_size; ++i) cout << client_request[i] << " ";
- //cout << "with tag " << status.MPI_TAG << endl;
-
}
return;
}
- void SF_4p_kwKW_alpha_opt_client (MPI_Comm comm, DP req_prec, int Npts_K, int Npts_W, I_table Itable)
- {
- int server = 0;
- int rank;
-
- MPI_Status status;
-
- int client_request_size = 2;
- DP client_request[client_request_size]; // this is k, alpha
- int client_result_size = 3;
- DP client_result[client_result_size]; // this is k, alpha, SF_4p_kwKW_alpha_opt
-
- MPI_Comm_rank (comm, &rank);
-
- MPI_Recv (client_request, client_request_size, MPI_DOUBLE, server, MPI_ANY_TAG, comm, &status);
- //cout << "Client of rank " << rank << ": received request ";
- //for (int i = 0; i < client_request_size; ++i) cout << client_request[i] << " ";
- //cout << "with tag " << status.MPI_TAG << endl;
-
- Vect_DP args_to_SF_4p_kwKW_alpha_opt(5);
- args_to_SF_4p_kwKW_alpha_opt[2] = req_prec;
- args_to_SF_4p_kwKW_alpha_opt[3] = DP(Npts_K);
- args_to_SF_4p_kwKW_alpha_opt[4] = DP(Npts_W);
-
- while (status.MPI_TAG) {
-
- args_to_SF_4p_kwKW_alpha_opt[0] = client_request[0];
- args_to_SF_4p_kwKW_alpha_opt[1] = client_request[1];
-
- // Result: SF_4p (k, omega)
- client_result[0] = client_request[0];
- client_result[1] = client_request[1];
- client_result[2] = SF_4p_kwKW_alpha_opt (args_to_SF_4p_kwKW_alpha_opt, Itable);
-
- MPI_Send (client_result, client_result_size, MPI_DOUBLE, server, status.MPI_TAG, comm);
- //cout << "Client of rank " << rank << " sending complete" << endl;
-
- // Wait for subsequent request from server
- MPI_Recv (client_request, client_request_size, MPI_DOUBLE, server, MPI_ANY_TAG, comm, &status);
- //cout << "Client of rank " << rank << ": received request ";
- //for (int i = 0; i < client_request_size; ++i) cout << client_request[i] << " ";
- //cout << "with tag " << status.MPI_TAG << endl;
-
- }
-
- return;
- }
- */
} // namespace ABACUS
diff --git a/src/XXX_VOA/SF_4p_server.cc b/src/XXX_VOA/SF_4p_server.cc
index ce21480..7d61bb1 100755
--- a/src/XXX_VOA/SF_4p_server.cc
+++ b/src/XXX_VOA/SF_4p_server.cc
@@ -57,7 +57,6 @@ namespace ABACUS {
for (int ik = 0; ik < dim_k; ++ik) {
SF_outfile >> SF_4p[dim_k * iomega + ik];
if (SF_4p[dim_k * iomega + ik] == 0.0) total_nr_req++;
- //cout << ik << "\t" << iomega << "\t" << SF_4p[dim_k * iomega + ik] << "\t" << (SF_4p[dim_k * iomega + ik] == 0.0) << "\t" << total_nr_req << endl;
// We only load the LHS of the BZ, so we load N/2 empty values...
}
@@ -87,11 +86,6 @@ namespace ABACUS {
cout << total_nr_req << "\t" << index << endl;
ABACUSerror("Not counting total_nr_req correctly in SF_4p_opt_server");
}
- //ofstream SFsrc_outfile;
- //SFsrc_outfile.open(SFsrc_Cstr);
-
- //DP omegamin_used = 0.5 * wmin_4p (k); // Correct for factor of 2 in E between me & Bougourzi
- //DP omegamax_used = 0.5 * wmax_4p (k);
int nr_machines;
MPI_Comm_size (comm, &nr_machines);
@@ -129,22 +123,16 @@ namespace ABACUS {
client_request[6] = DP(Npts_W);
MPI_Send(client_request, client_request_size, MPI_DOUBLE, i, scanning, comm);
- //cout << "Server: sent request ";
- //for (int ii = 0; ii < client_request_size; ++ii) cout << client_request[ii] << " ";
- //cout << "with tag " << scanning << " to client " << i << endl;
nr_sent_out++;
- //cout << "nr_sent_out = " << nr_sent_out << endl;
}
DP Actual_Time_MPI = MPI_Wtime();
- //while (nr_returned < total_nr_req) {
while (nr_returned < nr_sent_out) {
- //cout << "Server: waiting for answers... " << endl;
MPI_Recv (client_result, client_result_size, MPI_DOUBLE, MPI_ANY_SOURCE, MPI_ANY_TAG, comm, &status);
nr_returned++;
- //cout << "Server: received answer from client " << status.MPI_SOURCE << endl;
+
// unbuffer result
SF_4p[dim_k * int(client_result[1]) + int(client_result[0])] = client_result[7];
@@ -158,15 +146,10 @@ namespace ABACUS {
client_request[3] = (needed_iomega[nr_sent_out] + 0.5) * omegamax/Nomega;
MPI_Send (client_request, client_request_size, MPI_DOUBLE, status.MPI_SOURCE, scanning, comm);
nr_sent_out++;
- //cout << "nr_sent_out = " << nr_sent_out << endl;
}
} // while (nr_returned < total_nr_req)
- cout << endl << "Computed " << nr_returned << " points ouf of " << total_nr_req << " required. " << endl;
-
- cout << endl << "Server saving file..." << endl;
-
// Output all data: double up to full [0, 2pi] interval in k with symmetry
SF_outfile.seekp(0);
for (int iomega = 0; iomega < Nomega; ++iomega) {
@@ -187,384 +170,5 @@ namespace ABACUS {
return;
}
- /****************************************************
-
- // TO COMPLETE FOR 5.5 (commented out in 5.7)
-
- *********************************************************/
- /*
- void SF_4p_opt_server (MPI_Comm comm, DP k_needed, DP omegamax, int Nomega, DP req_prec, int Npts_K, int Npts_W, I_table Itable,
- int Max_Secs, bool refine)
- {
- double Start_Time_MPI = MPI_Wtime();
-
- Heis_Write_w_File (Nomega, omegamax);
-
- stringstream SF_stringstream;
- string SF_string;
- SF_stringstream << "SF_4p_k_" << k_needed << "_No_" << Nomega << "_omax_" << omegamax
- << "_prec_" << req_prec << "_Npts_K_" << Npts_K << "_Npts_W_" << Npts_W << ".dat";
- SF_string = SF_stringstream.str();
- const char* SF_Cstr = SF_string.c_str();
-
- fstream SF_outfile;
- if (!refine) SF_outfile.open(SF_Cstr, fstream::out | fstream::trunc);
- else SF_outfile.open(SF_Cstr, fstream::in | fstream::out);
- if (SF_outfile.fail()) ABACUSerror("Could not open SF_outfile... ");
-
- SF_outfile.precision(12);
-
- int dim_k = 1;
-
- DP* SF_4p = new DP[dim_k * Nomega];
-
- // Initialize to zero to be sure:
- for (int i = 0; i < Nomega * dim_k; ++i) SF_4p[i] = 0.0;
-
- // If refining, load SF from existing file
-
- int total_nr_req = 0;
- DP buff;
- if (refine) {
- for (int iomega = 0; iomega < Nomega; ++iomega) {
- for (int ik = 0; ik < dim_k; ++ik) {
- SF_outfile >> SF_4p[dim_k * iomega + ik];
- if (SF_4p[dim_k * iomega + ik] == 0.0) total_nr_req++;
- //cout << ik << "\t" << iomega << "\t" << SF_4p[dim_k * iomega + ik] << "\t" << (SF_4p[dim_k * iomega + ik] == 0.0) << "\t" << total_nr_req << endl;
-
- // We only load the LHS of the BZ, so we load N/2 empty values...
- }
- for (int ibuff = 0; ibuff < N/2; ++ibuff) SF_outfile >> buff;
- }
- }
- else if (!refine) total_nr_req = dim_k * Nomega;
-
- // List iomega and ik which need to be computed:
-
- int* needed_ik = new int[total_nr_req];
- int* needed_iomega = new int[total_nr_req];
-
- int index = 0;
- for (int iomega = 0; iomega < Nomega; ++iomega)
- for (int ik = 0; ik < dim_k; ++ik) {
- if (SF_4p[dim_k * iomega + ik] == 0) {
- needed_ik[index] = ik;
- needed_iomega[index] = iomega;
- index++;
- }
- }
-
- cout << total_nr_req << " points required." << endl;
-
- if (index != total_nr_req) {
- cout << total_nr_req << "\t" << index << endl;
- ABACUSerror("Not counting total_nr_req correctly in SF_4p_opt_server");
- }
- //ofstream SFsrc_outfile;
- //SFsrc_outfile.open(SFsrc_Cstr);
-
- //DP omegamin_used = 0.5 * wmin_4p (k); // Correct for factor of 2 in E between me & Bougourzi
- //DP omegamax_used = 0.5 * wmax_4p (k);
-
- int nr_machines;
- MPI_Comm_size (comm, &nr_machines);
- int nr_clients = nr_machines - 1; // one for the server
-
- int client_request_size = 7;
- DP client_request[client_request_size];
- // this is:
- // ik
- // iomega
- // k
- // omega
- // req_prec
- // Npts_K
- // Npts_W
- int client_result_size = 8;
- DP client_result[client_result_size]; // same, plus SF_4p
-
- MPI_Status status;
-
- int scanning = 1;
-
- int nr_sent_out = 0;
- int nr_returned = 0;
-
- for (int i = 1; i <= nr_clients && i <= total_nr_req; ++i) {
-
- // Send request to client i, in the form of the req_id_array vector
- client_request[0] = DP(needed_ik[nr_sent_out]);
- client_request[1] = DP(needed_iomega[nr_sent_out]);
- client_request[2] = k_needed;//(twoPI * needed_ik[nr_sent_out])/N;
- client_request[3] = (needed_iomega[nr_sent_out] + 0.5) * omegamax/Nomega;
- client_request[4] = req_prec;
- client_request[5] = DP(Npts_K);
- client_request[6] = DP(Npts_W);
-
- MPI_Send(client_request, client_request_size, MPI_DOUBLE, i, scanning, comm);
- //cout << "Server: sent request ";
- //for (int ii = 0; ii < client_request_size; ++ii) cout << client_request[ii] << " ";
- //cout << "with tag " << scanning << " to client " << i << endl;
- nr_sent_out++;
- //cout << "nr_sent_out = " << nr_sent_out << endl;
- }
-
- DP Actual_Time_MPI = MPI_Wtime();
-
- //while (nr_returned < total_nr_req) {
- while (nr_returned < nr_sent_out) {
-
- //cout << "Server: waiting for answers... " << endl;
- MPI_Recv (client_result, client_result_size, MPI_DOUBLE, MPI_ANY_SOURCE, MPI_ANY_TAG, comm, &status);
- nr_returned++;
- //cout << "Server: received answer from client " << status.MPI_SOURCE << endl;
- // unbuffer result
- SF_4p[int(client_result[1])] = client_result[7];
-
- Actual_Time_MPI = MPI_Wtime();
-
- // Send out new request if needed and time available
- if (nr_sent_out < total_nr_req && Actual_Time_MPI - Start_Time_MPI < Max_Secs) {
- client_request[0] = needed_ik[nr_sent_out];
- client_request[1] = needed_iomega[nr_sent_out];
- client_request[2] = k_needed;//(twoPI * needed_ik[nr_sent_out])/N;
- client_request[3] = (needed_iomega[nr_sent_out] + 0.5) * omegamax/Nomega;
- MPI_Send (client_request, client_request_size, MPI_DOUBLE, status.MPI_SOURCE, scanning, comm);
- nr_sent_out++;
- //cout << "nr_sent_out = " << nr_sent_out << endl;
- }
-
- } // while (nr_returned < total_nr_req)
-
- cout << endl << "Computed " << nr_returned << " points ouf of " << total_nr_req << " required. " << endl;
-
- cout << endl << "Server saving file..." << endl;
-
- // Output all data:
- SF_outfile.seekp(0);
- for (int iomega = 0; iomega < Nomega; ++iomega) {
- SF_outfile << omega[iomega] << "\t" << SF_4p[iomega] << endl;
- }
-
- SF_outfile.close();
-
- cout << endl << "Done !" << endl;
-
- // Send term signal to clients
- int scanning_completed = 0;
- for (int i = 1; i <= nr_clients; ++i)
- MPI_Send (client_request, client_request_size, MPI_DOUBLE, i, scanning_completed, comm);
-
- return;
- }
- */
- /*
- // Function producing a fixed k scan, with data file
- void SF_4p_rec_par (MPI_Comm comm, DP k, DP req_prec, int max_rec_w, int max_rec, I_table Itable)
- {
- int Npts_w = int(pow(3.0, max_rec_w + 2));
-
- stringstream SFraw_stringstream;
- string SFraw_string;
- SFraw_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_max_rec_w_" << max_rec_w << "_max_rec_" << max_rec << ".raw";
- SFraw_string = SFraw_stringstream.str();
- const char* SFraw_Cstr = SFraw_string.c_str();
-
- stringstream SF_stringstream;
- string SF_string;
- SF_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_max_rec_w_" << max_rec_w << "_max_rec_" << max_rec << ".dat";
- SF_string = SF_stringstream.str();
- const char* SF_Cstr = SF_string.c_str();
-
- stringstream SFsrc_stringstream;
- string SFsrc_string;
- SFsrc_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_max_rec_w_" << max_rec_w << "_max_rec_" << max_rec << ".src";
- SFsrc_string = SFsrc_stringstream.str();
- const char* SFsrc_Cstr = SFsrc_string.c_str();
-
- ofstream SFraw_outfile;
- SFraw_outfile.open(SFraw_Cstr);
- //ofstream SFsrc_outfile;
- //SFsrc_outfile.open(SFsrc_Cstr);
-
- //DP omegamin_used = 0.5 * wmin_4p (k); // Correct for factor of 2 in E between me & Bougourzi
- //DP omegamax_used = 0.5 * wmax_4p (k);
-
- int nr_machines;
- MPI_Comm_size (comm, &nr_machines);
- int nr_clients = nr_machines - 1; // one for the server
-
- int client_request_size = 2;
- DP client_request[client_request_size]; // this is k, alpha
- int client_result_size = 3;
- DP client_result[client_result_size]; // this is k, alpha, SF_4p_kwKW_alpha
-
- MPI_Status status;
-
- int scanning = 1;
-
- int total_nr_req = Npts_w;
- int nr_sent_out = 0;
- int nr_returned = 0;
-
- Vect_DP alpha_req(Npts_w);
- for (int iw = 0; iw < Npts_w; ++iw) alpha_req[iw] = 0.5 * PI * (iw + 0.5)/Npts_w;
-
- //cout << "alpha_req = " << alpha_req << endl;
-
- for (int i = 1; i <= nr_clients && i <= total_nr_req; ++i) {
-
- // Send request to client i, in the form of the req_id_array vector
- client_request[0] = k;
- client_request[1] = alpha_req[nr_sent_out];
-
- MPI_Send(client_request, client_request_size, MPI_DOUBLE, i, scanning, comm);
- //cout << "Server: sent request ";
- //for (int ii = 0; ii < client_request_size; ++ii) cout << client_request[ii] << " ";
- //cout << "with tag " << scanning << " to client " << i << endl;
- nr_sent_out++;
- //cout << "nr_sent_out = " << nr_sent_out << endl;
- }
-
- while (nr_returned < total_nr_req) {
-
- //cout << "Server: waiting for answers... " << endl;
- MPI_Recv (client_result, client_result_size, MPI_DOUBLE, MPI_ANY_SOURCE, MPI_ANY_TAG, comm, &status);
- nr_returned++;
- //cout << "Server: received answer from client " << status.MPI_SOURCE << endl;
-
- // unbuffer result
- SFraw_outfile << client_result[1] << "\t" << client_result[2] << endl;
-
- // Send out new request if needed
- if (nr_sent_out < total_nr_req) {
- client_request[1] = alpha_req[nr_sent_out];
- MPI_Send (client_request, client_request_size, MPI_DOUBLE, status.MPI_SOURCE, scanning, comm);
- nr_sent_out++;
- //cout << "nr_sent_out = " << nr_sent_out << endl;
- }
-
- } // while (nr_returned < total_nr_req)
-
- // Send term signal to clients
- int scanning_completed = 0;
- for (int i = 1; i <= nr_clients; ++i)
- MPI_Send (client_request, client_request_size, MPI_DOUBLE, i, scanning_completed, comm);
-
- SFraw_outfile.close();
-
- //SFsrc_outfile << answer << endl;
- //SFsrc_outfile.close();
-
- // Translate raw data into SF_4p (k,omega) data
-
- //Translate_raw_4p_data (k, max_rec_w, SFraw_Cstr, SF_Cstr, SFsrc_Cstr, Itable);
- Translate_raw_4p_data (k, int(pow(3.0, max_rec_w + 2)), SFraw_Cstr, SF_Cstr, SFsrc_Cstr, Itable);
-
- return;
- }
-
- void SF_4p_opt_par (MPI_Comm comm, DP k, DP req_prec, int Npts_w, int Npts_K, int Npts_W, I_table Itable)
- {
- stringstream SFraw_stringstream;
- string SFraw_string;
- SFraw_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << ".raw";
- SFraw_string = SFraw_stringstream.str();
- const char* SFraw_Cstr = SFraw_string.c_str();
-
- stringstream SF_stringstream;
- string SF_string;
- SF_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << ".dat";
- SF_string = SF_stringstream.str();
- const char* SF_Cstr = SF_string.c_str();
-
- stringstream SFsrc_stringstream;
- string SFsrc_string;
- SFsrc_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << ".src";
- SFsrc_string = SFsrc_stringstream.str();
- const char* SFsrc_Cstr = SFsrc_string.c_str();
-
- ofstream SFraw_outfile;
- SFraw_outfile.open(SFraw_Cstr);
- //ofstream SFsrc_outfile;
- //SFsrc_outfile.open(SFsrc_Cstr);
-
- //DP omegamin_used = 0.5 * wmin_4p (k); // Correct for factor of 2 in E between me & Bougourzi
- //DP omegamax_used = 0.5 * wmax_4p (k);
-
- int nr_machines;
- MPI_Comm_size (comm, &nr_machines);
- int nr_clients = nr_machines - 1; // one for the server
-
- int client_request_size = 2;
- DP client_request[client_request_size]; // this is k, alpha
- int client_result_size = 3;
- DP client_result[client_result_size]; // this is k, alpha, SF_4p_kwKW_alpha_opt
-
- MPI_Status status;
-
- int scanning = 1;
-
- int total_nr_req = Npts_w;
- int nr_sent_out = 0;
- int nr_returned = 0;
-
- Vect_DP alpha_req(Npts_w);
- for (int iw = 0; iw < Npts_w; ++iw) alpha_req[iw] = 0.5 * PI * (iw + 0.5)/Npts_w;
-
- //cout << "alpha_req = " << alpha_req << endl;
-
- for (int i = 1; i <= nr_clients && i <= total_nr_req; ++i) {
-
- // Send request to client i, in the form of the req_id_array vector
- client_request[0] = k;
- client_request[1] = alpha_req[nr_sent_out];
-
- MPI_Send(client_request, client_request_size, MPI_DOUBLE, i, scanning, comm);
- //cout << "Server: sent request ";
- //for (int ii = 0; ii < client_request_size; ++ii) cout << client_request[ii] << " ";
- //cout << "with tag " << scanning << " to client " << i << endl;
- nr_sent_out++;
- //cout << "nr_sent_out = " << nr_sent_out << endl;
- }
-
- while (nr_returned < total_nr_req) {
-
- //cout << "Server: waiting for answers... " << endl;
- MPI_Recv (client_result, client_result_size, MPI_DOUBLE, MPI_ANY_SOURCE, MPI_ANY_TAG, comm, &status);
- nr_returned++;
- //cout << "Server: received answer from client " << status.MPI_SOURCE << endl;
-
- // unbuffer result
- SFraw_outfile << client_result[1] << "\t" << client_result[2] << endl;
-
- // Send out new request if needed
- if (nr_sent_out < total_nr_req) {
- client_request[1] = alpha_req[nr_sent_out];
- MPI_Send (client_request, client_request_size, MPI_DOUBLE, status.MPI_SOURCE, scanning, comm);
- nr_sent_out++;
- //cout << "nr_sent_out = " << nr_sent_out << endl;
- }
-
- } // while (nr_returned < total_nr_req)
-
- // Send term signal to clients
- int scanning_completed = 0;
- for (int i = 1; i <= nr_clients; ++i)
- MPI_Send (client_request, client_request_size, MPI_DOUBLE, i, scanning_completed, comm);
-
- SFraw_outfile.close();
-
- //SFsrc_outfile << answer << endl;
- //SFsrc_outfile.close();
-
- // Translate raw data into SF_4p (k,omega) data
-
- //Translate_raw_4p_data (k, max_rec_w, SFraw_Cstr, SF_Cstr, SFsrc_Cstr, Itable);
- Translate_raw_4p_data (k, Npts_w, SFraw_Cstr, SF_Cstr, SFsrc_Cstr, Itable);
-
- return;
- }
- */
} // namespace ABACUS
diff --git a/src/XXX_VOA/XXX_VOA.cc b/src/XXX_VOA/XXX_VOA.cc
index 143a6d6..47fa091 100755
--- a/src/XXX_VOA/XXX_VOA.cc
+++ b/src/XXX_VOA/XXX_VOA.cc
@@ -26,7 +26,7 @@ namespace ABACUS {
DP rho_used = fabs(rho);
- if (rho_used > 10000.0) return(-PI * rho_used - 2.0 * Euler_Mascheroni); // CHECK THIS
+ if (rho_used > 10000.0) return(-PI * rho_used - 2.0 * Euler_Mascheroni);
Vect_DP args(2);
args[0] = 0.0;
@@ -37,12 +37,6 @@ namespace ABACUS {
- 2.0 * Integrate_rec (Integrand_12, args, 0, t1, tinf, req_prec, 12)
- Integrate_rec (Integrand_2, args, 0, 0.0, tinf, req_prec, 12);
- /*
- DP answer = -2.0 * Euler_Mascheroni - 2.0 * log(4.0 * rho_used * t1)
- + 2.0 * (Integrate_optimal (Integrand_11, args, 0, 0.0, t1, req_prec, 1.0e-30, 10000)).integ_est
- - 2.0 * (Integrate_optimal (Integrand_12, args, 0, t1, tinf, req_prec, 1.0e-30, 10000)).integ_est
- - (Integrate_optimal (Integrand_2, args, 0, 0.0, tinf, req_prec, 1.0e-30, 10000)).integ_est;
- */
return(answer);
}
@@ -53,14 +47,17 @@ namespace ABACUS {
{
// Careful ! This is S(k, omega) = S (k, w) |dw/domega| = 2 S(k, w)
- DP w = 2.0 * omega; // Rescale energies by factor 2 because of definitions of H_XXX (omega: S.S; w: 0.5 * sigma.sigma = 2 S.S)
+ DP w = 2.0 * omega;
+ // Rescale energies by factor 2 because of definitions of H_XXX (omega: S.S; w: 0.5 * sigma.sigma = 2 S.S)
DP wu = twoPI * sin(0.5 * k);
DP wl = PI * fabs(sin(k));
// Factor of 2: return S(k, omega), not S(k, w)
- // 0.25 factor: 1/4 * 2 * 1/2, where 1/4 comes from Bougourzi, 2 is the Jacobian |dw/domega| and 1/2 is S^{zz} = 1/2 * S^{+-}
- return(w < wu && w > wl ? 2.0 * 0.5 * exp(-Itable.Return_val (acosh(sqrt((wu * wu - wl * wl)/(w * w - wl * wl)))/PI))/sqrt(wu * wu - w * w) : 0.0);
+ // 0.25 factor: 1/4 * 2 * 1/2, where 1/4 comes from Bougourzi, 2 is the Jacobian |dw/domega|
+ // and 1/2 is S^{zz} = 1/2 * S^{+-}
+ return(w < wu && w > wl ? 2.0 * 0.5
+ * exp(-Itable.Return_val (acosh(sqrt((wu * wu - wl * wl)/(w * w - wl * wl)))/PI))/sqrt(wu * wu - w * w) : 0.0);
}
@@ -75,7 +72,8 @@ namespace ABACUS {
// 0.5 factor: 1 from Bougourzi, and 1/2 is S^{zz} = 1/2 * S^{+-}
return(args[1] < wu && args[1] > wl ?
- 0.5 * exp(-Itable.Return_val (acosh(sqrt((wu * wu - wl * wl)/(args[1] * args[1] - wl * wl)))/PI))/sqrt(wu * wu - args[1] * args[1]) : 0.0);
+ 0.5 * exp(-Itable.Return_val (acosh(sqrt((wu * wu - wl * wl)/(args[1] * args[1] - wl * wl)))
+ /PI))/sqrt(wu * wu - args[1] * args[1]) : 0.0);
}
DP SF_2p_alt (Vect_DP args, I_table Itable)
@@ -87,8 +85,7 @@ namespace ABACUS {
DP wu = twoPI * sin(0.5 * args[0]);
DP wl = PI * fabs(sin(args[0]));
- //DP w = wu * cos(args[1]);
- //DP factor = 1.0;
+
DP w = wl * cosh(args[1]);
if (w >= wu || w <= wl) return(0.0);
@@ -109,8 +106,6 @@ namespace ABACUS {
DP wu = twoPI * sin(0.5 * args[0]);
DP wl = PI * fabs(sin(args[0]));
- //DP w = wu * cos(args[1]);
- //DP factor = 1.0;
DP w = wl * cosh(args[1]);
DP factor = sqrt((w * w - wl * wl)/(wu * wu - w * w));
@@ -153,7 +148,6 @@ namespace ABACUS {
args_to_SF_2p[1] = 0.0; // this will be w
args_to_SF_2p[2] = ABACUS::max(1.0e-14, 0.01 * req_prec);
- //return(Integrate_rec_using_table (SF_2p_alt, args_to_SF_2p, 1, Itable, 0.0, acos(wl/wu), req_prec, max_rec)/twoPI);
return(Integrate_rec_using_table (SF_2p_alt, args_to_SF_2p, 1, Itable, 0.0, acosh(wu/wl), req_prec, max_rec)/twoPI);
}
@@ -168,7 +162,8 @@ namespace ABACUS {
args_to_SF_2p_intw[2] = DP(max_rec);
// Factor 2: int[0, 2PI] = 2 int[0, PI]
- return(4.0 * 2.0 * Integrate_rec_using_table (SF_2p_intw, args_to_SF_2p_intw, 0, Itable, 0.0, PI, req_prec, max_rec)/twoPI);
+ return(4.0 * 2.0 * Integrate_rec_using_table (SF_2p_intw, args_to_SF_2p_intw, 0, Itable,
+ 0.0, PI, req_prec, max_rec)/twoPI);
// 4 : because full integral gives 1/4, return value here is sr fraction obtained.
}
@@ -183,7 +178,8 @@ namespace ABACUS {
args_to_SF_2p_intw[2] = DP(max_rec);
// Factor 2: int[0, 2PI] = 2 int[0, PI]
- return(4.0 * 2.0 * Integrate_rec_using_table (SF_2p_intw_alt, args_to_SF_2p_intw, 0, Itable, 0.0, PI, req_prec, max_rec)/twoPI);
+ return(4.0 * 2.0 * Integrate_rec_using_table (SF_2p_intw_alt, args_to_SF_2p_intw, 0, Itable,
+ 0.0, PI, req_prec, max_rec)/twoPI);
// 4 : because full integral gives 1/4, return value here is sr fraction obtained.
}
@@ -210,7 +206,8 @@ namespace ABACUS {
args_to_SF_2p[1] = 0.0; // this will be w
args_to_SF_2p[2] = ABACUS::max(1.0e-14, 0.01 * req_prec);
- return((Integrate_rec_using_table (SF_2p_w, args_to_SF_2p, 1, Itable, wl, wu, req_prec, max_rec)/twoPI)/Fixed_k_sumrule_w(k));
+ return((Integrate_rec_using_table (SF_2p_w, args_to_SF_2p, 1,
+ Itable, wl, wu, req_prec, max_rec)/twoPI)/Fixed_k_sumrule_w(k));
}
DP SF_2p_check_fixed_k_sumrule_alt (DP k, DP req_prec, int max_rec, I_table Itable)
@@ -225,7 +222,8 @@ namespace ABACUS {
args_to_SF_2p[1] = 0.0; // this will be alpha
args_to_SF_2p[2] = ABACUS::max(1.0e-14, 0.01 * req_prec);
- return((Integrate_rec_using_table (SF_2p_w_alt, args_to_SF_2p, 1, Itable, 0.0, acosh(wu/wl), req_prec, max_rec)/twoPI)/Fixed_k_sumrule_w(k));
+ return((Integrate_rec_using_table (SF_2p_w_alt, args_to_SF_2p, 1, Itable, 0.0, acosh(wu/wl),
+ req_prec, max_rec)/twoPI)/Fixed_k_sumrule_w(k));
}
DP SF_2p_check_fixed_k_sumrule_opt (DP k, DP req_prec, int Npts, I_table Itable)
@@ -240,7 +238,8 @@ namespace ABACUS {
args_to_SF_2p[1] = 0.0; // this will be alpha
args_to_SF_2p[2] = ABACUS::max(1.0e-14, 0.01 * req_prec);
- return(((Integrate_optimal_using_table (SF_2p_w_alt, args_to_SF_2p, 1, Itable, 0.0, acosh(wu/wl), req_prec, 1.0e-32, Npts)).integ_est/twoPI)/Fixed_k_sumrule_w(k));
+ return(((Integrate_optimal_using_table (SF_2p_w_alt, args_to_SF_2p, 1, Itable, 0.0, acosh(wu/wl),
+ req_prec, 1.0e-32, Npts)).integ_est/twoPI)/Fixed_k_sumrule_w(k));
}
@@ -253,9 +252,6 @@ namespace ABACUS {
complex<DP> g[4];
for (int l = 0; l < 4; ++l) g[l] = 0.0;
- //DP prefactor = 256.0 * pow(PI, 14.0);
- //DP prefactor = 1.0; // All factors taken into account later
-
complex<DP> Plm[4];
complex<DP> Pm[4];
@@ -280,27 +276,7 @@ namespace ABACUS {
}
// Do m = 0 terms:
- /*
- Pm[0] *= Gamma_min_0p5 * exp(ln_Gamma(-0.5 + irhoj1[0]) - ln_Gamma(1.0 + irhoj1[0])
- + ln_Gamma(-0.5 + irhoj2[0]) - ln_Gamma(1.0 + irhoj2[0])
- + ln_Gamma(-0.5 + irhoj3[0]) - ln_Gamma(1.0 + irhoj3[0]));
- Pm[1] *= Gamma_min_0p5 * exp(ln_Gamma(-0.5 + irhoj0[1]) - ln_Gamma(1.0 + irhoj0[1])
- + ln_Gamma(-0.5 + irhoj2[1]) - ln_Gamma(1.0 + irhoj2[1])
- + ln_Gamma(-0.5 + irhoj3[1]) - ln_Gamma(1.0 + irhoj3[1]));
- Pm[2] *= Gamma_min_0p5 * exp(ln_Gamma(-0.5 + irhoj0[2]) - ln_Gamma(1.0 + irhoj0[2])
- + ln_Gamma(-0.5 + irhoj1[2]) - ln_Gamma(1.0 + irhoj1[2])
- + ln_Gamma(-0.5 + irhoj3[2]) - ln_Gamma(1.0 + irhoj3[2]));
- Pm[3] *= Gamma_min_0p5 * exp(ln_Gamma(-0.5 + irhoj0[3]) - ln_Gamma(1.0 + irhoj0[3])
- + ln_Gamma(-0.5 + irhoj1[3]) - ln_Gamma(1.0 + irhoj1[3])
- + ln_Gamma(-0.5 + irhoj2[3]) - ln_Gamma(1.0 + irhoj2[3]));
- */
for (int j = 0; j < 4; ++j) {
- /*
- Pm[j] *= exp(ln_Gamma(-0.5 + irhoj0[j]) - ln_Gamma(1.0 + irhoj0[j])
- + ln_Gamma(-0.5 + irhoj1[j]) - ln_Gamma(1.0 + irhoj1[j])
- + ln_Gamma(-0.5 + irhoj2[j]) - ln_Gamma(1.0 + irhoj2[j])
- + ln_Gamma(-0.5 + irhoj3[j]) - ln_Gamma(1.0 + irhoj3[j]));
- */
// Calling only Gamma (z) for Re(z) >= 0.5, in view of Lanczos method:
Pm[j] *= exp(ln_Gamma(0.5 + irhoj0[j]) - ln_Gamma(1.0 + irhoj0[j])
+ ln_Gamma(0.5 + irhoj1[j]) - ln_Gamma(1.0 + irhoj1[j])
@@ -315,23 +291,12 @@ namespace ABACUS {
if (j <= l) g[l] += Plm[j] * Pm[j]; // otherwise no m = 0 term
- //cout << "j = " << j << "\tl = " << l << "\tPlm[j] = " << Plm[j] << "\tPm[j] = " << Pm[j] << "\tprod = " << Plm[j] * Pm[j] << endl;
}
}
- /*
- for (int j = 0; j < 4; ++j) {
- if (j == 0) g[0] += irhoj1[j] * irhoj2[j] * irhoj3[j] * Pm[j];
- if (j <= 1) g[1] += (-0.5 + irhoj0[j]) * irhoj2[j] * irhoj3[j] * Pm[j];
- if (j <= 2) g[2] += (-0.5 + irhoj0[j]) * (-0.5 + irhoj1[j]) * irhoj3[j] * Pm[j];
- g[3] += (-0.5 + irhoj0[j]) * (-0.5 + irhoj1[j]) * (-0.5 + irhoj2[j]) * Pm[j];
- }
- */
-
DP sum_norm_gl = norm(g[0]) + norm(g[1]) + norm(g[2]) + norm(g[3]);
DP old_sum_norm_gl = sum_norm_gl;
- //cout << "|g1|^2 = " << prefactor * norm(g[0]) << "\t2 " << prefactor * norm(g[1]) << "\t3 " << prefactor * norm(g[2]) << "\t4 " << prefactor * norm(g[3]) << endl;
// Do m = 1, 2, ... terms:
@@ -353,68 +318,17 @@ namespace ABACUS {
Pm[j] *= (m - 1.5 + irhoj0[j]) * (m - 1.5 + irhoj1[j]) * (m - 1.5 + irhoj2[j]) * (m - 1.5 + irhoj3[j])
/ ((DP(m) + irhoj0[j]) * (DP(m) + irhoj1[j]) * (DP(m) + irhoj2[j]) * (DP(m) + irhoj3[j]));
- //for (int l = 0; l < 4; ++l) {
-
- //Plm[j] = 1.0;
- //for (int i = 0; i < 4; ++i) if (i != l) Plm[j] *= m - (l > i ? 0.5 : 0.0) + II * (rho[j] - rho[i]);
-
- //g[l] += Plm[j] * Pm[j];
- //}
-
// FASTER: unwrap l, i loops
// l = 0:
- //Plm[j] = (DP(m) + II * (rho[j] - rho[1])) * (DP(m) + II * (rho[j] - rho[2])) * (DP(m) + II * (rho[j] - rho[3]));
- //Plm[j] = (DP(m) + irhoj1[j]) * (DP(m) + irhoj2[j]) * (DP(m) + irhoj3[j]);
- //g[0] += Plm[j] * Pm[j];
g[0] += (DP(m) + irhoj1[j]) * (DP(m) + irhoj2[j]) * (DP(m) + irhoj3[j]) * Pm[j];
// l = 1;
- //Plm[j] = (m - 0.5 + II * (rho[j] - rho[0])) * (DP(m) + II * (rho[j] - rho[2])) * (DP(m) + II * (rho[j] - rho[3]));
- //Plm[j] = (m - 0.5 + irhoj0[j]) * (DP(m) + irhoj2[j]) * (DP(m) + irhoj3[j]);
- //g[1] += Plm[j] * Pm[j];
g[1] += (m - 0.5 + irhoj0[j]) * (DP(m) + irhoj2[j]) * (DP(m) + irhoj3[j]) * Pm[j];
// l = 2;
- //Plm[j] = (m - 0.5 + II * (rho[j] - rho[0])) * (m - 0.5 + II * (rho[j] - rho[1])) * (DP(m) + II * (rho[j] - rho[3]));
- //Plm[j] = (m - 0.5 + irhoj0[j]) * (m - 0.5 + irhoj1[j]) * (DP(m) + irhoj3[j]);
- //g[2] += Plm[j] * Pm[j];
g[2] += (m - 0.5 + irhoj0[j]) * (m - 0.5 + irhoj1[j]) * (DP(m) + irhoj3[j]) * Pm[j];
// l = 3;
- //Plm[j] = (m - 0.5 + II * (rho[j] - rho[0])) * (m - 0.5 + II * (rho[j] - rho[1])) * (m - 0.5 + II * (rho[j] - rho[2]));
- //Plm[j] = (m - 0.5 + irhoj0[j]) * (m - 0.5 + irhoj1[j]) * (m - 0.5 + irhoj2[j]);
- //g[3] += Plm[j] * Pm[j];
g[3] += (m - 0.5 + irhoj0[j]) * (m - 0.5 + irhoj1[j]) * (m - 0.5 + irhoj2[j]) * Pm[j];
}
- /*
- // Also unwrap j loop:
- Pm[0] *= (m - 1.5 + irhoj0[0]) * (m - 1.5 + irhoj1[0]) * (m - 1.5 + irhoj2[0]) * (m - 1.5 + irhoj3[0])
- / ((DP(m) + irhoj0[0]) * (DP(m) + irhoj1[0]) * (DP(m) + irhoj2[0]) * (DP(m) + irhoj3[0]));
- Pm[1] *= (m - 1.5 + irhoj0[1]) * (m - 1.5 + irhoj1[1]) * (m - 1.5 + irhoj2[1]) * (m - 1.5 + irhoj3[1])
- / ((DP(m) + irhoj0[1]) * (DP(m) + irhoj1[1]) * (DP(m) + irhoj2[1]) * (DP(m) + irhoj3[1]));
- Pm[2] *= (m - 1.5 + irhoj0[2]) * (m - 1.5 + irhoj1[2]) * (m - 1.5 + irhoj2[2]) * (m - 1.5 + irhoj3[2])
- / ((DP(m) + irhoj0[2]) * (DP(m) + irhoj1[2]) * (DP(m) + irhoj2[2]) * (DP(m) + irhoj3[2]));
- Pm[3] *= (m - 1.5 + irhoj0[3]) * (m - 1.5 + irhoj1[3]) * (m - 1.5 + irhoj2[3]) * (m - 1.5 + irhoj3[3])
- / ((DP(m) + irhoj0[3]) * (DP(m) + irhoj1[3]) * (DP(m) + irhoj2[3]) * (DP(m) + irhoj3[3]));
-
- g[0] += ((DP(m) + irhoj1[0]) * (DP(m) + irhoj2[0]) * (DP(m) + irhoj3[0])) * Pm[0]
- + ((DP(m)) * (DP(m) + irhoj2[1]) * (DP(m) + irhoj3[1])) * Pm[1]
- + ((DP(m) + irhoj1[2]) * (DP(m)) * (DP(m) + irhoj3[0])) * Pm[2]
- + ((DP(m) + irhoj1[3]) * (DP(m) + irhoj2[3]) * (DP(m))) * Pm[3];
-
- g[1] += ((m - 0.5) * (DP(m) + irhoj2[0]) * (DP(m) + irhoj3[0])) * Pm[0]
- + ((m - 0.5 + irhoj0[1]) * (DP(m) + irhoj2[1]) * (DP(m) + irhoj3[1])) * Pm[1]
- + ((m - 0.5 + irhoj0[2]) * (DP(m)) * (DP(m) + irhoj3[2])) * Pm[2]
- + ((m - 0.5 + irhoj0[3]) * (DP(m) + irhoj2[3]) * (DP(m))) * Pm[3];
-
- g[2] += ((m - 0.5) * (m - 0.5 + irhoj1[0]) * (DP(m) + irhoj3[0])) * Pm[0]
- + ((m - 0.5 + irhoj0[1]) * (m - 0.5) * (DP(m) + irhoj3[1])) * Pm[1]
- + ((m - 0.5 + irhoj0[2]) * (m - 0.5 + irhoj1[2]) * (DP(m) + irhoj3[2])) * Pm[2]
- + ((m - 0.5 + irhoj0[3]) * (m - 0.5 + irhoj1[3]) * (DP(m))) * Pm[3];
-
- g[3] += ((m - 0.5) * (m - 0.5 + irhoj1[0]) * (m - 0.5 + irhoj2[0])) * Pm[0]
- + ((m - 0.5 + irhoj0[1]) * (m - 0.5) * (m - 0.5 + irhoj2[1])) * Pm[1]
- + ((m - 0.5 + irhoj0[2]) * (m - 0.5 + irhoj1[2]) * (m - 0.5)) * Pm[2]
- + ((m - 0.5 + irhoj0[3]) * (m - 0.5 + irhoj1[3]) * (m - 0.5 + irhoj2[3])) * Pm[3];
- */
m++;
} while (m < m_to_reach);
@@ -423,11 +337,6 @@ namespace ABACUS {
} while (m < 10 || sum_norm_gl/old_sum_norm_gl - 1.0 > req_prec && m < 100000);
- //cout << "g converged using " << m << " terms." << endl;
-
- //cout << "|g1|^2 = " << prefactor * norm(g[0]) << "\t2 " << prefactor * norm(g[1]) << "\t3 " << prefactor * norm(g[2]) << "\t4 " << prefactor * norm(g[3]) << endl;
-
- //return(prefactor * (norm(g[0]) + norm(g[1]) + norm(g[2]) + norm(g[3])));
return(norm(g[0]) + norm(g[1]) + norm(g[2]) + norm(g[3]));
}
@@ -436,13 +345,8 @@ namespace ABACUS {
{
Vect_DP args(2);
- DP answer = exp(-8.0 * real(ln_Gamma (0.25)) - 9.0 * log(2.0) + 8.0 * Integrate_rec (Integrand_A, args, 0, 0.0, 50.0, req_prec, 16))/3.0;
- //DP answer = exp(-8.0 * real(ln_Gamma (0.25)) - 21.0 * log(2.0) - 14.0 * log(PI) + 8.0 * Integrate_rec (Integrand_A, args, 0, 0.0, 100.0, req_prec, 16))/3.0;
-
- //cout << "|A|^2 = " << exp(-2.0 * Integrate_rec (Integrand_A, args, 0, 0.0, 100.0, req_prec))
- // << "\t Gamma (1/4) = " << exp ((ln_Gamma(0.25))) << endl;
- //cout << "NPB: " << exp(-8.0 * real(ln_Gamma (0.25)) - 9.0 * log(2.0) + 8.0 * Integrate_rec (Integrand_A, args, 0, 0.0, 50.0, req_prec))/3.0 << endl;
- //cout << "c-m: " << exp(-8.0 * real(ln_Gamma (0.25)) - 21.0 * log(2.0) - 14.0 * log(PI) + 8.0 * Integrate_rec (Integrand_A, args, 0, 0.0, 50.0, req_prec))/3.0 << endl;
+ DP answer = exp(-8.0 * real(ln_Gamma (0.25)) - 9.0 * log(2.0)
+ + 8.0 * Integrate_rec (Integrand_A, args, 0, 0.0, 50.0, req_prec, 16))/3.0;
return(answer);
}
@@ -459,18 +363,11 @@ namespace ABACUS {
sum_I_integrals = 0.0;
for (int i1 = 0; i1 < 3; ++i1) for (int i2 = i1+1; i2 < 4; ++i2) {
- //cout << "rho_ij = " << rho[i1] - rho[i2] << "\tI(rho_ij) = " << Itable.Return_val (rho[i1] - rho[i2]) << "\t" << I_integral (rho[i1] - rho[i2], req_prec) << endl;
- //sum_I_integrals += I_integral(rho[i1] - rho[i2], req_prec);
- sum_I_integrals += Itable.Return_val (rho[i1] - rho[i2]);
- }
- //cout << "sum_I_integrals = " << sum_I_integrals << "\texp(-sum) = " << exp(-sum_I_integrals) << endl;
+ sum_I_integrals += Itable.Return_val (rho[i1] - rho[i2]);
+ }
- //sum_norm_g = 0.0;
- //for (int i = 0; i < 4; ++i) sum_norm_g += norm(g(i, rho));
sum_norm_g = Sum_norm_gl (rho, req_prec);
- //cout << "sum_norm_g = " << sum_norm_g << "\t sqrt() = " << sqrt(Wu * Wu - W * W) << endl;
-
return(exp(-sum_I_integrals) * sum_norm_g/sqrt(Wu * Wu - W * W));
}
@@ -483,9 +380,9 @@ namespace ABACUS {
sum_I_integrals = 0.0;
for (int i1 = 0; i1 < 3; ++i1) for (int i2 = i1+1; i2 < 4; ++i2) {
- if (fabs(rho[i1] - rho[i2]) < 1.0e-10 || fabs(rho[i1] - rho[i2]) >= 1000.0) return(0.0); // safety here
- sum_I_integrals += Itable.Return_val (rho[i1] - rho[i2]);
- }
+ if (fabs(rho[i1] - rho[i2]) < 1.0e-10 || fabs(rho[i1] - rho[i2]) >= 1000.0) return(0.0); // safety here
+ sum_I_integrals += Itable.Return_val (rho[i1] - rho[i2]);
+ }
sum_norm_g = Sum_norm_gl (rho, req_prec);
@@ -498,7 +395,8 @@ namespace ABACUS {
DP argacos1, argacos2;
- if (fabs(argacos1 = W/(twoPI * sin(0.5*K))) > 1.0 || fabs(argacos2 = (w - W)/(twoPI * sin (0.5 * fabs(k - K)))) > 1.0) return(false);
+ if (fabs(argacos1 = W/(twoPI * sin(0.5*K))) > 1.0
+ || fabs(argacos2 = (w - W)/(twoPI * sin (0.5 * fabs(k - K)))) > 1.0) return(false);
DP acos1 = acos(argacos1);
DP acos2 = acos(argacos2);
@@ -516,7 +414,7 @@ namespace ABACUS {
p[3] = 0.5 * (K-k) - PI - acos2;
}
- for (int i = 0; i < 4; ++i) if (p[i] < -PI || p[i] > 0.0) return(false); // { cout << k << "\t" << w << "\t" << K << "\t" << W << "\t" << p; ABACUSerror("p out of bounds"); }
+ for (int i = 0; i < 4; ++i) if (p[i] < -PI || p[i] > 0.0) return(false);
return(true);
}
@@ -527,11 +425,9 @@ namespace ABACUS {
if (!Set_p_given_kwKW (args_to_G[0], args_to_G[1], args_to_G[2], args_to_G[3], p)) return(0.0);
- DP answer = Jacobian_p3p4_KW (args_to_G[0], args_to_G[1], args_to_G[2], args_to_G[3]) * SF_contrib (p, args_to_G[4], Itable);
+ DP answer = Jacobian_p3p4_KW (args_to_G[0], args_to_G[1], args_to_G[2], args_to_G[3])
+ * SF_contrib (p, args_to_G[4], Itable);
- // cout << "kwKW = " << args_to_G[0] << " " << args_to_G[1] << " " << args_to_G[2] << " " << args_to_G[3] << "\tp = " << p << "Jac = " << Jacobian_p3p4_KW (args_to_G[0], args_to_G[1], args_to_G[2], args_to_G[3]) << "\tG = " << answer << endl;
-
- //return(Jacobian_p3p4_KW (args_to_G[0], args_to_G[1], args_to_G[2], args_to_G[3]) * SF_contrib (p, 0.01 * args_to_G[4], Itable));
return(answer);
}
@@ -583,12 +479,11 @@ namespace ABACUS {
if (!Set_p_given_kwKW (args_to_G[0], args_to_G[1], args_to_G[2], W, p)) return(0.0);
- DP answer = J_fn (p, args_to_G[4], Itable) * sqrt(W * (2.0 * args_to_G[6] - W)
- /((args_to_G[8] - W * W) * (args_to_G[9] - pow(args_to_G[1] - W, 2.0))));
+ DP answer = J_fn (p, args_to_G[4], Itable)
+ * sqrt(W * (2.0 * args_to_G[6] - W)/((args_to_G[8] - W * W) * (args_to_G[9] - pow(args_to_G[1] - W, 2.0))));
if (is_nan(answer)) {
cerr << setprecision(10) << "args_to_G1_fn_mid = " << args_to_G << "G1 = " << answer << "\tPut to zero..." << endl;
- //ABACUSerror("non !");
answer = 0.0;
}
return(answer);
@@ -609,13 +504,12 @@ namespace ABACUS {
if (!Set_p_given_kwKW (args_to_G[0], args_to_G[1], args_to_G[2], W, p)) return(0.0);
DP answer = J_fn (p, args_to_G[4], Itable)
- //* sqrt((args_to_G[7] * args_to_G[7] - W * W)/((args_to_G[8] - W * W) * (args_to_G[9] - pow(args_to_G[1] - W, 2.0))));
* args_to_G[7] * sin(args_to_G[3]) /sqrt((args_to_G[8] - W * W) * (args_to_G[9] - pow(args_to_G[1] - W, 2.0)));
if (is_nan(answer)) {
cerr << setprecision(10) << "args_to_G2_fn_mid = " << args_to_G << "G2 = " << answer << endl;
- cerr << W << "\t" << (args_to_G[7] * args_to_G[7] - W * W) << "\t" << (args_to_G[8] - W * W) << "\t" << (args_to_G[9] - pow(args_to_G[1] - W, 2.0)) << endl;
- //ABACUSerror("non !");
+ cerr << W << "\t" << (args_to_G[7] * args_to_G[7] - W * W) << "\t" << (args_to_G[8] - W * W)
+ << "\t" << (args_to_G[9] - pow(args_to_G[1] - W, 2.0)) << endl;
answer = 0.0;
}
return(answer);
@@ -634,7 +528,8 @@ namespace ABACUS {
DP Wu1 = args_to_G[6];
DP Wu2 = args_to_G[7];
- return(J_fn (p, args_to_G[8], Itable) * sqrt((W * W - Wmin * Wmin)/((Wu1 * Wu1 - W * W) * (Wu2 * Wu2 - (args_to_G[1] - W) * (args_to_G[1] - W)))));
+ return(J_fn (p, args_to_G[8], Itable)
+ * sqrt((W * W - Wmin * Wmin)/((Wu1 * Wu1 - W * W) * (Wu2 * Wu2 - (args_to_G[1] - W) * (args_to_G[1] - W)))));
}
DP H_fn (Vect_DP args_to_H, I_table Itable)
@@ -657,8 +552,8 @@ namespace ABACUS {
DP Wmin_used = Wmin (k, w, K);
DP Wmax_used = Wmax (k, w, K);
- return(Wmax_used > Wmin_used ? Integrate_rec_using_table (G_fn, args_to_G, 3, Itable, Wmin_used, Wmax_used, req_prec, max_rec) : 0.0);
- //return(Riemann_Integrate_rec_using_table (G_fn, args_to_G, 3, Itable, 0.0, 10.0, 500));
+ return(Wmax_used > Wmin_used ?
+ Integrate_rec_using_table (G_fn, args_to_G, 3, Itable, Wmin_used, Wmax_used, req_prec, max_rec) : 0.0);
}
DP H2_fn (Vect_DP args_to_H, I_table Itable)
@@ -741,8 +636,10 @@ namespace ABACUS {
DP alpha_L2 = 0.0;
DP alpha_U2 = acos(Wmid/Wmax_used);
- answer += Integrate_rec_using_table (G1_fn_mid, args_to_G, 3, Itable, alpha_L1, alpha_U1, args_to_H[3], int(args_to_H[4]));
- answer += Integrate_rec_using_table (G2_fn_mid, args_to_G, 3, Itable, alpha_L2, alpha_U2, args_to_H[3], int(args_to_H[4]));
+ answer += Integrate_rec_using_table (G1_fn_mid, args_to_G, 3, Itable, alpha_L1,
+ alpha_U1, args_to_H[3], int(args_to_H[4]));
+ answer += Integrate_rec_using_table (G2_fn_mid, args_to_G, 3, Itable, alpha_L2,
+ alpha_U2, args_to_H[3], int(args_to_H[4]));
return(answer);
}
@@ -790,8 +687,10 @@ namespace ABACUS {
DP alpha_L2 = 0.0;
DP alpha_U2 = acos(Wmid/Wmax_used);
- answer += (Integrate_optimal_using_table (G1_fn_mid, args_to_G, 3, Itable, alpha_L1, alpha_U1, args_to_H[3], 1.0e-32, int(args_to_H[4]))).integ_est;
- answer += (Integrate_optimal_using_table (G2_fn_mid, args_to_G, 3, Itable, alpha_L2, alpha_U2, args_to_H[3], 1.0e-32, int(args_to_H[4]))).integ_est;
+ answer += (Integrate_optimal_using_table (G1_fn_mid, args_to_G, 3, Itable, alpha_L1, alpha_U1,
+ args_to_H[3], 1.0e-32, int(args_to_H[4]))).integ_est;
+ answer += (Integrate_optimal_using_table (G2_fn_mid, args_to_G, 3, Itable, alpha_L2, alpha_U2,
+ args_to_H[3], 1.0e-32, int(args_to_H[4]))).integ_est;
return(answer);
}
@@ -823,10 +722,9 @@ namespace ABACUS {
args_to_G[9] = DP(max_rec);
return(Integrate_rec_using_table (G_fn_alt, args_to_G, 3, Itable, 0.0, acosh(Wmax_used/Wmin_used), req_prec, max_rec));
- //return(Riemann_Integrate_rec_using_table (G_fn, args_to_G, 3, Itable, 0.0, 10.0, 500));
}
- //DP SF_4p_kwKW (DP k, DP omega, DP req_prec, int max_rec, I_table Itable)
+
DP SF_4p_kwKW (Vect_DP args, I_table Itable)
{
// Translate:
@@ -842,21 +740,20 @@ namespace ABACUS {
Vect_DP args_to_H(5);
args_to_H[0] = k; // shift of PI in Bougourzi: because they do FM case.
// We want AFM, so SF_4p (k, omega) is correctly obtained directly from the RHS of their formula.
- DP w = 2.0 * omega; // Rescale energies by factor 2 because of definitions of H_XXX (omega: S.S; w: 0.5 * sigma.sigma = 2 S.S)
+ DP w = 2.0 * omega;
+ // Rescale energies by factor 2 because of definitions of H_XXX (omega: S.S; w: 0.5 * sigma.sigma = 2 S.S)
args_to_H[1] = w;
args_to_H[2] = 0.0; // this is K
args_to_H[3] = ABACUS::max(1.0e-14, 0.01 * req_prec);
args_to_H[4] = DP(max_rec);
if (w > wmax_4p(k) || w < wmin_4p(k)) {
- //cout << "w out of bounds in SF_4p: " << "wmin = " << PI * sin(k) << " wmax = " << 4.0 * PI * sin(0.25 * k) << " w = " << w << endl;
return(0.0);
}
DP prefactor = 2.0 * 0.5 * 4.0 * Compute_C4 (req_prec); // 4 comes from using p1 > p2 & p3 > p4 instead of whole interval.
// 2 from Jacobian |dw/domega|
// 0.5 from S^{zz} = S^{pm}/2
- //DP prefactor = 4.0;
// Define the K integral domain
Domain<DP> Kdomain;
@@ -897,26 +794,17 @@ namespace ABACUS {
Kdomain.Exclude (K3em, K3ep);
}
- //cout << "Kdomain: " << endl << Kdomain << endl;
-
// Use (K,W) -> (k-K, w-W) symmetry to restrict to K in [k/2, k/2+PI]
Kdomain.Exclude (0.0, 0.5 * k);
Kdomain.Exclude (0.5 * k + PI, twoPI);
- //Kdomain.Exclude (0.5 * k, 0.5 * k + PI);
prefactor *= 2.0;
- //cout << "Kdomain restricted: " << endl << Kdomain << endl;
-
DP answer = 0.0;
for (int idom = 0; idom < Kdomain.Ndomains(); ++idom)
- //answer += Integrate_rec_using_table (H_fn, args_to_H, 2, Itable, Kdomain.xmin(idom), Kdomain.xmax(idom), req_prec, max_rec);
- //answer += Integrate_rec_using_table (H2_fn, args_to_H, 2, Itable, Kdomain.xmin(idom), Kdomain.xmax(idom), req_prec, max_rec);
- //answer += Integrate_rec_using_table (H_fn_alt, args_to_H, 2, Itable, Kdomain.xmin(idom), Kdomain.xmax(idom), req_prec, max_rec);
- answer += Integrate_rec_using_table (H_fn_mid, args_to_H, 2, Itable, Kdomain.xmin(idom), Kdomain.xmax(idom), req_prec, max_rec);
+ answer += Integrate_rec_using_table (H_fn_mid, args_to_H, 2, Itable, Kdomain.xmin(idom), Kdomain.xmax(idom),
+ req_prec, max_rec);
- //return(prefactor * Integrate_rec_using_table (H_fn, args_to_H, 2, Itable, 0.0, twoPI, req_prec, max_rec));
- //return(prefactor * Riemann_Integrate_rec_using_table (H_fn, args_to_H, 2, Itable, 0.0, twoPI, 500));
return (prefactor * answer);
}
@@ -938,21 +826,21 @@ namespace ABACUS {
Vect_DP args_to_H(5);
args_to_H[0] = k; // shift of PI in Bougourzi: because they do FM case.
// We want AFM, so SF_4p (k, omega) is correctly obtained directly from the RHS of their formula.
- DP w = 2.0 * omega; // Rescale energies by factor 2 because of definitions of H_XXX (omega: S.S; w: 0.5 * sigma.sigma = 2 S.S)
+ DP w = 2.0 * omega;
+ // Rescale energies by factor 2 because of definitions of H_XXX (omega: S.S; w: 0.5 * sigma.sigma = 2 S.S)
args_to_H[1] = w;
args_to_H[2] = 0.0; // this is K
args_to_H[3] = ABACUS::max(1.0e-14, 0.01 * req_prec);
args_to_H[4] = DP(Npts_W);
if (w > wmax_4p(k) || w < wmin_4p(k)) {
- //cout << "w out of bounds in SF_4p: " << "wmin = " << PI * sin(k) << " wmax = " << 4.0 * PI * sin(0.25 * k) << " w = " << w << endl;
return(0.0);
}
- DP prefactor = 2.0 * 0.5 * 4.0 * Compute_C4 (req_prec); // 4 comes from using p1 > p2 & p3 > p4 instead of whole interval.
+ DP prefactor = 2.0 * 0.5 * 4.0 * Compute_C4 (req_prec);
+ // 4 comes from using p1 > p2 & p3 > p4 instead of whole interval.
// 2 from Jacobian |dw/domega|
// 0.5 from S^{zz} = S^{pm}/2
- //DP prefactor = 4.0;
// Define the K integral domain
Domain<DP> Kdomain;
@@ -993,28 +881,17 @@ namespace ABACUS {
Kdomain.Exclude (K3em, K3ep);
}
- //cout << "Kdomain: " << endl << Kdomain << endl;
-
// Use (K,W) -> (k-K, w-W) symmetry to restrict to K in [k, k+PI]
Kdomain.Exclude (0.0, 0.5 * k);
Kdomain.Exclude (0.5 * k + PI, twoPI);
- //Kdomain.Exclude (0.5 * k, 0.5 * k + PI);
prefactor *= 2.0;
- //cout << "Kdomain restricted: " << endl << Kdomain << endl;
-
DP answer = 0.0;
for (int idom = 0; idom < Kdomain.Ndomains(); ++idom)
- //answer += Integrate_rec_using_table (H_fn, args_to_H, 2, Itable, Kdomain.xmin(idom), Kdomain.xmax(idom), req_prec, max_rec);
- //answer += Integrate_rec_using_table (H2_fn, args_to_H, 2, Itable, Kdomain.xmin(idom), Kdomain.xmax(idom), req_prec, max_rec);
- //answer += Integrate_rec_using_table (H_fn_alt, args_to_H, 2, Itable, Kdomain.xmin(idom), Kdomain.xmax(idom), req_prec, max_rec);
- //answer += Integrate_rec_using_table (H_fn_mid, args_to_H, 2, Itable, Kdomain.xmin(idom), Kdomain.xmax(idom), req_prec, max_rec);
- //answer += Integrate_rec_using_table (H_fn_mid, args_to_H, 2, Itable, Kdomain.xmin(idom), Kdomain.xmax(idom), req_prec, 1);
- answer += (Integrate_optimal_using_table (H_fn_mid_opt, args_to_H, 2, Itable, Kdomain.xmin(idom), Kdomain.xmax(idom), req_prec, 1.0e-32, Npts_K)).integ_est;
+ answer += (Integrate_optimal_using_table (H_fn_mid_opt, args_to_H, 2, Itable, Kdomain.xmin(idom),
+ Kdomain.xmax(idom), req_prec, 1.0e-32, Npts_K)).integ_est;
- //return(prefactor * Integrate_rec_using_table (H_fn, args_to_H, 2, Itable, 0.0, twoPI, req_prec, max_rec));
- //return(prefactor * Riemann_Integrate_rec_using_table (H_fn, args_to_H, 2, Itable, 0.0, twoPI, 500));
return (prefactor * answer);
}
@@ -1070,11 +947,9 @@ namespace ABACUS {
Vect_DP args_to_SF_4p_kwKW = args;
DP omegamin = 0.5 * wmin_4p (args[0]);
- //DP omegamax = 0.5 * wmax_4p (args[0]);
args_to_SF_4p_kwKW[1] = omegamin * cosh(args[1]);
- //return((omegamax - omegamin) * sin(args[1]) * SF_4p_kwKW_opt (args_to_SF_4p_kwKW, Itable));
return(omegamin * sinh(args[1]) * SF_4p_kwKW_opt (args_to_SF_4p_kwKW, Itable));
}
@@ -1117,7 +992,8 @@ namespace ABACUS {
/******************************************************************************************/
- void Translate_raw_4p_data (DP k, int dim_w, const char* SFraw_Cstr, const char* SF_Cstr, const char* SFsrc_Cstr, I_table Itable)
+ void Translate_raw_4p_data (DP k, int dim_w, const char* SFraw_Cstr, const char* SF_Cstr,
+ const char* SFsrc_Cstr, I_table Itable)
{
DP omegamin = 0.5 * wmin_4p (k); // Correct for factor of 2 in E between me & Bougourzi
DP omegamax = 0.5 * wmax_4p (k);
@@ -1127,7 +1003,6 @@ namespace ABACUS {
DP alpha_in_old = -1.0;
DP SF_in_old = -1.0;
- //int dim_w = int(pow(3.0, max_rec_w + 2));
DP* alpha = new DP[dim_w];
DP* omega = new DP[dim_w];
DP* SF_4p_dat = new DP[dim_w];
@@ -1167,8 +1042,6 @@ namespace ABACUS {
QuickSort (omega, index, 0, dim_w - 1);
- //for (int j = 0; j < dim_w; ++j) cout << j << "\t" << omega[j] << "\t" << index[j] << endl;
-
DP fixed_k_sr_2p = 0.0;
DP fixed_k_sr_4p = 0.0;
DP full_sr_2p = 0.0;
@@ -1199,9 +1072,12 @@ namespace ABACUS {
full_sr_2p += Jac_dalpha * SF_2p_dat[index[i] ];
}
- Jac_dalpha = (omegamax - omegamin) * sin(alpha[index[dim_w - 2] ]) * 0.5 * (alpha[index[dim_w - 1] ] - alpha[index[dim_w - 3] ]);
- fixed_k_sr_4p += Jac_dalpha * (omega[dim_w - 2] * SF_4p_dat[index[dim_w - 2] ] + omega[dim_w - 1] * SF_4p_dat[index[dim_w - 1] ]);
- fixed_k_sr_2p += Jac_dalpha * (omega[dim_w - 2] * SF_2p_dat[index[dim_w - 2] ] + omega[dim_w - 1] * SF_2p_dat[index[dim_w - 1] ]);
+ Jac_dalpha = (omegamax - omegamin) * sin(alpha[index[dim_w - 2] ])
+ * 0.5 * (alpha[index[dim_w - 1] ] - alpha[index[dim_w - 3] ]);
+ fixed_k_sr_4p += Jac_dalpha * (omega[dim_w - 2] * SF_4p_dat[index[dim_w - 2] ]
+ + omega[dim_w - 1] * SF_4p_dat[index[dim_w - 1] ]);
+ fixed_k_sr_2p += Jac_dalpha * (omega[dim_w - 2] * SF_2p_dat[index[dim_w - 2] ]
+ + omega[dim_w - 1] * SF_2p_dat[index[dim_w - 1] ]);
full_sr_4p += Jac_dalpha * (SF_4p_dat[index[dim_w - 2] ] + SF_4p_dat[index[dim_w - 1] ]);
full_sr_2p += Jac_dalpha * (SF_2p_dat[index[dim_w - 2] ] + SF_2p_dat[index[dim_w - 1] ]);
@@ -1234,19 +1110,18 @@ namespace ABACUS {
return;
}
- void Translate_raw_4p_data_cosh (DP k, int dim_w, const char* SFraw_Cstr, const char* SF_Cstr, const char* SFsrc_Cstr, I_table Itable)
+ void Translate_raw_4p_data_cosh (DP k, int dim_w, const char* SFraw_Cstr, const char* SF_Cstr,
+ const char* SFsrc_Cstr, I_table Itable)
{
// Here, omega = omegamin * cosh(alpha)
DP omegamin = 0.5 * wmin_4p (k); // Correct for factor of 2 in E between me & Bougourzi
- //DP omegamax = 0.5 * wmax_4p (k);
DP alpha_in;
DP SF_in;
DP alpha_in_old = -1.0;
DP SF_in_old = -1.0;
- //int dim_w = int(pow(3.0, max_rec_w + 2));
DP* alpha = new DP[dim_w];
DP* omega = new DP[dim_w];
DP* SF_4p_dat = new DP[dim_w];
@@ -1267,11 +1142,9 @@ namespace ABACUS {
SFraw >> alpha_in >> SF_in;
alpha[i] = alpha_in;
- //omega[i] = omegamin + (omegamax - omegamin) * (1.0 - cos(alpha_in));
omega[i] = omegamin * cosh(alpha_in);
// CAREFUL !!! SF_in is S (k, w), and we want S (k, omega) = 2 S(k, w)
- //SF_4p_dat[i] = 2.0 * SF_in/((omegamax - omegamin) * sin(alpha_in));
SF_4p_dat[i] = 2.0 * SF_in/(omegamin * sinh(alpha_in));
SF_2p_dat[i] = SF_2p (k, omega[i], Itable); // This already is S(k, omega)
@@ -1288,13 +1161,10 @@ namespace ABACUS {
QuickSort (omega, index, 0, dim_w - 1);
- //for (int j = 0; j < dim_w; ++j) cout << j << "\t" << omega[j] << "\t" << index[j] << endl;
-
DP fixed_k_sr_2p = 0.0;
DP fixed_k_sr_4p = 0.0;
DP full_sr_2p = 0.0;
DP full_sr_4p = 0.0;
- //DP Jac_dalpha = 0.0; // This is domega = (omegamax - omegamin) sin alpha dalpha
DP Jac_dalpha = 0.0; // This is domega = omegamin sinh alpha dalpha
ofstream SF;
@@ -1307,7 +1177,6 @@ namespace ABACUS {
SF.close();
// Compute first moment sum rule
- //Jac_dalpha = (omegamax - omegamin) * sin(alpha[index[1] ]) * 0.5 * (alpha[index[2] ] - alpha[index[0] ]);
Jac_dalpha = omegamin * sinh(alpha[index[1] ]) * 0.5 * (alpha[index[2] ] - alpha[index[0] ]);
fixed_k_sr_4p += Jac_dalpha * (omega[0] * SF_4p_dat[index[0] ] + omega[1] * SF_4p_dat[index[1] ]);
fixed_k_sr_2p += Jac_dalpha * (omega[0] * SF_2p_dat[index[0] ] + omega[1] * SF_2p_dat[index[1] ]);
@@ -1315,7 +1184,6 @@ namespace ABACUS {
full_sr_2p += Jac_dalpha * (SF_2p_dat[index[0] ] + SF_2p_dat[index[1] ]);
for (int i = 2; i < dim_w - 2; ++i) {
- //Jac_dalpha = (omegamax - omegamin) * sin(alpha[index[i] ]) * 0.5 * (alpha[index[i + 1] ] - alpha[index[i - 1] ]);
Jac_dalpha = omegamin * sinh(alpha[index[i] ]) * 0.5 * (alpha[index[i + 1] ] - alpha[index[i - 1] ]);
fixed_k_sr_4p += Jac_dalpha * omega[i] * SF_4p_dat[index[i] ];
fixed_k_sr_2p += Jac_dalpha * omega[i] * SF_2p_dat[index[i] ];
@@ -1323,10 +1191,11 @@ namespace ABACUS {
full_sr_2p += Jac_dalpha * SF_2p_dat[index[i] ];
}
- //Jac_dalpha = (omegamax - omegamin) * sin(alpha[index[dim_w - 2] ]) * 0.5 * (alpha[index[dim_w - 1] ] - alpha[index[dim_w - 3] ]);
Jac_dalpha = omegamin * sinh(alpha[index[dim_w - 2] ]) * 0.5 * (alpha[index[dim_w - 1] ] - alpha[index[dim_w - 3] ]);
- fixed_k_sr_4p += Jac_dalpha * (omega[dim_w - 2] * SF_4p_dat[index[dim_w - 2] ] + omega[dim_w - 1] * SF_4p_dat[index[dim_w - 1] ]);
- fixed_k_sr_2p += Jac_dalpha * (omega[dim_w - 2] * SF_2p_dat[index[dim_w - 2] ] + omega[dim_w - 1] * SF_2p_dat[index[dim_w - 1] ]);
+ fixed_k_sr_4p += Jac_dalpha * (omega[dim_w - 2] * SF_4p_dat[index[dim_w - 2] ]
+ + omega[dim_w - 1] * SF_4p_dat[index[dim_w - 1] ]);
+ fixed_k_sr_2p += Jac_dalpha * (omega[dim_w - 2] * SF_2p_dat[index[dim_w - 2] ]
+ + omega[dim_w - 1] * SF_2p_dat[index[dim_w - 1] ]);
full_sr_4p += Jac_dalpha * (SF_4p_dat[index[dim_w - 2] ] + SF_4p_dat[index[dim_w - 1] ]);
full_sr_2p += Jac_dalpha * (SF_2p_dat[index[dim_w - 2] ] + SF_2p_dat[index[dim_w - 1] ]);
@@ -1365,19 +1234,22 @@ namespace ABACUS {
{
stringstream SFraw_stringstream;
string SFraw_string;
- SFraw_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_max_rec_w_" << max_rec_w << "_max_rec_" << max_rec << ".raw";
+ SFraw_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_max_rec_w_" << max_rec_w
+ << "_max_rec_" << max_rec << ".raw";
SFraw_string = SFraw_stringstream.str();
const char* SFraw_Cstr = SFraw_string.c_str();
stringstream SF_stringstream;
string SF_string;
- SF_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_max_rec_w_" << max_rec_w << "_max_rec_" << max_rec << ".dat";
+ SF_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_max_rec_w_" << max_rec_w
+ << "_max_rec_" << max_rec << ".dat";
SF_string = SF_stringstream.str();
const char* SF_Cstr = SF_string.c_str();
stringstream SFsrc_stringstream;
string SFsrc_string;
- SFsrc_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_max_rec_w_" << max_rec_w << "_max_rec_" << max_rec << ".src";
+ SFsrc_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_max_rec_w_" << max_rec_w
+ << "_max_rec_" << max_rec << ".src";
SFsrc_string = SFsrc_stringstream.str();
const char* SFsrc_Cstr = SFsrc_string.c_str();
@@ -1386,16 +1258,13 @@ namespace ABACUS {
ofstream SFsrc_outfile;
SFsrc_outfile.open(SFsrc_Cstr, ofstream::app);
- //DP omegamin_used = 0.5 * wmin_4p (k); // Correct for factor of 2 in E between me & Bougourzi
- //DP omegamax_used = 0.5 * wmax_4p (k);
-
Vect_DP args_to_SF(4);
args_to_SF[0] = k;
args_to_SF[1] = 0.0; // integration variable
args_to_SF[2] = req_prec;
args_to_SF[3] = DP(max_rec);
- //DP answer = Integrate_rec_using_table (SF_4p_kwKW, args_to_SF, 1, Itable, omegamin_used, omegamax_used, req_prec, max_rec, SF_outfile);
+
// Version using omega = omegamin + (omegamax - omegamin) * (1-cos(alpha))
DP answer = Integrate_rec_using_table (SF_4p_kwKW_alpha, args_to_SF, 1, Itable, 0.0, 0.5*PI, req_prec, max_rec_w, SFraw_outfile)/twoPI;
@@ -1405,7 +1274,6 @@ namespace ABACUS {
SFsrc_outfile.close();
// Translate raw data into SF_4p (k,omega) data
-
Translate_raw_4p_data (k, int(pow(3.0, max_rec_w + 2)), SFraw_Cstr, SF_Cstr, SFsrc_Cstr, Itable);
return(answer);
@@ -1415,22 +1283,22 @@ namespace ABACUS {
{
stringstream SFraw_stringstream;
string SFraw_string;
- SFraw_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << ".raw";
- //SFraw_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << "_ch.raw";
+ SFraw_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_"
+ << Npts_K << "_" << Npts_W << ".raw";
SFraw_string = SFraw_stringstream.str();
const char* SFraw_Cstr = SFraw_string.c_str();
stringstream SF_stringstream;
string SF_string;
- SF_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << ".dat";
- //SF_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << "_ch.dat";
+ SF_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_"
+ << Npts_K << "_" << Npts_W << ".dat";
SF_string = SF_stringstream.str();
const char* SF_Cstr = SF_string.c_str();
stringstream SFsrc_stringstream;
string SFsrc_string;
- SFsrc_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << ".src";
- //SFsrc_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << "_ch.src";
+ SFsrc_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_"
+ << Npts_K << "_" << Npts_W << ".src";
SFsrc_string = SFsrc_stringstream.str();
const char* SFsrc_Cstr = SFsrc_string.c_str();
@@ -1439,9 +1307,6 @@ namespace ABACUS {
ofstream SFsrc_outfile;
SFsrc_outfile.open(SFsrc_Cstr);
- //DP omegamin_used = 0.5 * wmin_4p (k); // Correct for factor of 2 in E between me & Bougourzi
- //DP omegamax_used = 0.5 * wmax_4p (k);
-
Vect_DP args_to_SF(5);
args_to_SF[0] = k;
args_to_SF[1] = 0.0; // integration variable
@@ -1450,9 +1315,11 @@ namespace ABACUS {
args_to_SF[4] = DP(Npts_W);
// Version using omega = omegamin + (omegamax - omegamin) * (1-cos(alpha))
- Integral_result answer = Integrate_optimal_using_table (SF_4p_kwKW_alpha_opt, args_to_SF, 1, Itable, 0.0, 0.5*PI, req_prec, 1.0e-32, Npts_w, SFraw_outfile);
+ Integral_result answer = Integrate_optimal_using_table (SF_4p_kwKW_alpha_opt, args_to_SF, 1,
+ Itable, 0.0, 0.5*PI, req_prec, 1.0e-32, Npts_w, SFraw_outfile);
// Version using omega = omegamin * cosh(alpha)
- //Integral_result answer = Integrate_optimal_using_table (SF_4p_kwKW_cosh_alpha_opt, args_to_SF, 1, Itable, 0.0, acosh(wmax_4p(k)/wmin_4p(k)), req_prec, 1.0e-32, Npts_w, SFraw_outfile);
+ //Integral_result answer = Integrate_optimal_using_table (SF_4p_kwKW_cosh_alpha_opt, args_to_SF, 1, Itable, 0.0,
+ //acosh(wmax_4p(k)/wmin_4p(k)), req_prec, 1.0e-32, Npts_w, SFraw_outfile);
answer.integ_est /= twoPI;
answer.abs_prec /= twoPI;
@@ -1462,9 +1329,7 @@ namespace ABACUS {
SFsrc_outfile.close();
// Translate raw data into SF_4p (k,omega) data
-
Translate_raw_4p_data (k, answer.n_vals, SFraw_Cstr, SF_Cstr, SFsrc_Cstr, Itable);
- //Translate_raw_4p_data_cosh (k, answer.n_vals, SFraw_Cstr, SF_Cstr, SFsrc_Cstr, Itable);
return(answer);
}
@@ -1578,7 +1443,8 @@ namespace ABACUS {
stringstream SF_stringstream;
string SF_string;
- SF_stringstream << "SF_4p_N_" << N << "_Nw_" << Nomega << "_wmax_" << omegamax << "_prec_" << req_prec << "_max_rec_" << max_rec << ".dat";
+ SF_stringstream << "SF_4p_N_" << N << "_Nw_" << Nomega << "_wmax_" << omegamax << "_prec_" << req_prec
+ << "_max_rec_" << max_rec << ".dat";
SF_string = SF_stringstream.str();
const char* SF_Cstr = SF_string.c_str();
@@ -1623,7 +1489,7 @@ namespace ABACUS {
stringstream SRC_stringstream;
string SRC_string;
SRC_stringstream << "SF_4p_N_" << N << "_Nw_" << Nomega << "_wmax_" << omegamax << "_prec_" << req_prec
- << "_max_rec_" << max_rec << ".src";
+ << "_max_rec_" << max_rec << ".src";
SRC_string = SRC_stringstream.str();
const char* SRC_Cstr = SRC_string.c_str();
@@ -1638,7 +1504,7 @@ namespace ABACUS {
stringstream SR1_stringstream;
string SR1_string;
SR1_stringstream << "SF_4p_N_" << N << "_Nw_" << Nomega << "_wmax_" << omegamax << "_prec_" << req_prec
- << "_max_rec_" << max_rec << ".sr1";
+ << "_max_rec_" << max_rec << ".sr1";
SR1_string = SR1_stringstream.str();
const char* SR1_Cstr = SR1_string.c_str();
@@ -1714,7 +1580,7 @@ namespace ABACUS {
stringstream SRC_stringstream;
string SRC_string;
SRC_stringstream << "SF_4p_N_" << N << "_Nw_" << Nomega << "_wmax_" << omegamax << "_prec_" << req_prec
- << "_Npts_K_" << Npts_K << "_Npts_W_" << Npts_W << ".src";
+ << "_Npts_K_" << Npts_K << "_Npts_W_" << Npts_W << ".src";
SRC_string = SRC_stringstream.str();
const char* SRC_Cstr = SRC_string.c_str();
@@ -1729,7 +1595,7 @@ namespace ABACUS {
stringstream SR1_stringstream;
string SR1_string;
SR1_stringstream << "SF_4p_N_" << N << "_Nw_" << Nomega << "_wmax_" << omegamax << "_prec_" << req_prec
- << "_Npts_K_" << Npts_K << "_Npts_W_" << Npts_W << ".sr1";
+ << "_Npts_K_" << Npts_K << "_Npts_W_" << Npts_W << ".sr1";
SR1_string = SR1_stringstream.str();
const char* SR1_Cstr = SR1_string.c_str();
@@ -1748,7 +1614,4 @@ namespace ABACUS {
}
-
-
-
} // namespace ABACUS
diff --git a/src/XXX_VOA/XXX_VOA_par.cc b/src/XXX_VOA/XXX_VOA_par.cc
index 1a0224a..dde0e0b 100755
--- a/src/XXX_VOA/XXX_VOA_par.cc
+++ b/src/XXX_VOA/XXX_VOA_par.cc
@@ -26,22 +26,22 @@ namespace ABACUS {
{
stringstream SFraw_stringstream;
string SFraw_string;
- SFraw_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << ".raw";
- //SFraw_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << "_ch.raw";
+ SFraw_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K
+ << "_" << Npts_W << ".raw";
SFraw_string = SFraw_stringstream.str();
const char* SFraw_Cstr = SFraw_string.c_str();
stringstream SF_stringstream;
string SF_string;
- SF_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << ".dat";
- //SF_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << "_ch.dat";
+ SF_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K
+ << "_" << Npts_W << ".dat";
SF_string = SF_stringstream.str();
const char* SF_Cstr = SF_string.c_str();
stringstream SFsrc_stringstream;
string SFsrc_string;
- SFsrc_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << ".src";
- //SFsrc_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K << "_" << Npts_W << "_ch.src";
+ SFsrc_stringstream << "SF_4p_k_" << k << "_prec_" << req_prec << "_Npts_" << Npts_w << "_" << Npts_K
+ << "_" << Npts_W << ".src";
SFsrc_string = SFsrc_stringstream.str();
const char* SFsrc_Cstr = SFsrc_string.c_str();
@@ -50,8 +50,6 @@ namespace ABACUS {
ofstream SFsrc_outfile;
SFsrc_outfile.open(SFsrc_Cstr);
- //DP omegamin_used = 0.5 * wmin_4p (k); // Correct for factor of 2 in E between me & Bougourzi
- //DP omegamax_used = 0.5 * wmax_4p (k);
Vect_DP args_to_SF(5);
args_to_SF[0] = k;
@@ -73,7 +71,6 @@ namespace ABACUS {
SFsrc_outfile.close();
// Translate raw data into SF_4p (k,omega) data
-
Translate_raw_4p_data (k, answer.n_vals, SFraw_Cstr, SF_Cstr, SFsrc_Cstr, Itable);
//Translate_raw_4p_data_cosh (k, answer.n_vals, SFraw_Cstr, SF_Cstr, SFsrc_Cstr, Itable);
diff --git a/src/XXX_VOA/XXX_h0_v2.cc b/src/XXX_VOA/XXX_h0_v2.cc
index bdb886b..6c612f8 100755
--- a/src/XXX_VOA/XXX_h0_v2.cc
+++ b/src/XXX_VOA/XXX_h0_v2.cc
@@ -198,8 +198,6 @@ namespace ABACUS {
omega = -0.5 * PI * (sinp0 + sinp1 + sinp2 + sin(p[3]));
iomega = int(omega * Npts_o/omegamax);
- //cout << ik << "\t" << iomega << endl;
-
J_fn_cont = J_fn (p, req_prec, Itable);
sum_J_fn += (ik == Npts_p ? 1.0 : 2.0) * J_fn_cont;
diff --git a/src/XXZ_VOA/XXZ_VOA.cc b/src/XXZ_VOA/XXZ_VOA.cc
index a03e57a..9eb7177 100644
--- a/src/XXZ_VOA/XXZ_VOA.cc
+++ b/src/XXZ_VOA/XXZ_VOA.cc
@@ -67,7 +67,6 @@ namespace ABACUS {
return(answer);
- //return(sinh(args[0]*(1.0 + args[2])) * sinh(args[0]) * cos(4.0 * args[0] * args[1])/(args[0] * sinh(args[0] * args[2]) * pow(cosh(args[0]), 2.0)));
}
DP I_xi_11_integral (DP xi, DP rho, DP req_prec, int max_nr_pts, DP t1bar)
@@ -106,8 +105,8 @@ namespace ABACUS {
}
/*
- inline DP Integrand_xi_2 (Vect_DP args)
- {
+ inline DP Integrand_xi_2 (Vect_DP args)
+ {
// This version is used for rho <= 1
// args[0] corresponds to t, args[1] to rho, args[2] to xi
@@ -116,30 +115,34 @@ namespace ABACUS {
if (args[0] * args[2] <= 1.0) {
- if (args[0] <= 1.0) {
- answer = sinh(args[0] * (args[2] + 1.0)) * pow(sin(2.0 * args[0] * args[1]), 2.0)
- /(args[0] * sinh(args[2] * args[0]) * sinh(args[0]) * pow(cosh(args[0]), 2.0));
- }
+ if (args[0] <= 1.0) {
+ answer = sinh(args[0] * (args[2] + 1.0)) * pow(sin(2.0 * args[0] * args[1]), 2.0)
+ /(args[0] * sinh(args[2] * args[0]) * sinh(args[0]) * pow(cosh(args[0]), 2.0));
+ }
- else if (args[0] >= 1.0) {
- DP expm2t = exp(-2.0 * args[0]);
- DP expm2txi = exp(-2.0*args[0]*args[2]);
- //answer = 8.0 * expm2t * pow(sin(2.0 * args[0] * args[1]), 2.0)/(args[0] * (1.0 - expm2t) * (1.0 + expm2t) * (1.0 + expm2t));
- answer = 8.0 * (1.0 - expm2t*expm2txi) * expm2t *
- pow(sin(2.0 * args[0] * args[1]), 2.0)/(args[0] * (1.0 - expm2txi) * (1.0 - expm2t) * (1.0 + expm2t) * (1.0 + expm2t));
- }
+ else if (args[0] >= 1.0) {
+ DP expm2t = exp(-2.0 * args[0]);
+ DP expm2txi = exp(-2.0*args[0]*args[2]);
+ //answer = 8.0 * expm2t * pow(sin(2.0 * args[0] * args[1]), 2.0)
+ /(args[0] * (1.0 - expm2t) * (1.0 + expm2t) * (1.0 + expm2t));
+ answer = 8.0 * (1.0 - expm2t*expm2txi) * expm2t *
+ pow(sin(2.0 * args[0] * args[1]), 2.0)/(args[0] * (1.0 - expm2txi) * (1.0 - expm2t)
+ * (1.0 + expm2t) * (1.0 + expm2t));
+ }
DP expm2t = exp(-2.0 * args[0]);
DP expm2txi = exp(-2.0*args[0]*args[2]);
- //answer = 8.0 * expm2t * pow(sin(2.0 * args[0] * args[1]), 2.0)/(args[0] * (1.0 - expm2t) * (1.0 + expm2t) * (1.0 + expm2t));
+ //answer = 8.0 * expm2t * pow(sin(2.0 * args[0] * args[1]), 2.0)
+ /(args[0] * (1.0 - expm2t) * (1.0 + expm2t) * (1.0 + expm2t));
answer = 8.0 * (1.0 - expm2t*expm2txi) * expm2t *
- pow(sin(2.0 * args[0] * args[1]), 2.0)/(args[0] * (1.0 - expm2txi) * (1.0 - expm2t) * (1.0 + expm2t) * (1.0 + expm2t));
+ pow(sin(2.0 * args[0] * args[1]), 2.0)/(args[0] * (1.0 - expm2txi) * (1.0 - expm2t)
+ * (1.0 + expm2t) * (1.0 + expm2t));
return(answer);
- ... NOT USED
+ ... NOT USED
- }
+ }
*/
inline DP Integrand_xi_22 (Vect_DP args)
@@ -153,7 +156,8 @@ namespace ABACUS {
else if (args[0] >= 1.0) {
DP expm2t = exp(-2.0 * args[0]);
DP expm2txi = exp(-2.0*args[0]*args[2]);
- answer = 4.0 * expm2t * (1.0 + expm2txi) * pow(sin(2.0 * args[0] * args[1]), 2.0)/(args[0] * (1.0 - expm2txi) * (1.0 + expm2t) * (1.0 + expm2t));
+ answer = 4.0 * expm2t * (1.0 + expm2txi) * pow(sin(2.0 * args[0] * args[1]), 2.0)
+ /(args[0] * (1.0 - expm2txi) * (1.0 + expm2t) * (1.0 + expm2t));
}
return(answer);
}
@@ -170,9 +174,6 @@ namespace ABACUS {
DP answer = 0.0;
- //if (rho_used <= 1.0) answer = (Integrate_optimal (Integrand_xi_2, args, 0, 0.0, tinf, req_prec, req_prec, max_nr_pts)).integ_est;
-
- //else
answer = PI * rho + log(0.5 * (1.0 + exp(-2.0 * PI * rho_used))) // This is I^{(21)}
+ (Integrate_optimal (Integrand_xi_22, args, 0, 0.0, tinf, req_prec, req_prec, max_nr_pts)).integ_est;
@@ -201,22 +202,20 @@ namespace ABACUS {
{
// Careful ! This is S(k, omega) = S (k, w) |dw/domega| = 2 S(k, w)
- DP w = 2.0 * omega; // Rescale energies by factor 2 because of definitions of H_XXX (omega: S.S; w: 0.5 * sigma.sigma = 2 S.S)
+ DP w = 2.0 * omega;
+ // Rescale energies by factor 2 because of definitions of H_XXX (omega: S.S; w: 0.5 * sigma.sigma = 2 S.S)
DP vF = Fermi_velocity_XXZ_h0 (Delta); // in units of omega
- //DP wu = twoPI * sin(0.5 * k);
DP wu = 4.0 * vF * sin(0.5 * k);
- //DP wl = PI * fabs(sin(k));
DP wl = 2.0 * vF * fabs(sin(k));
DP rho = acosh(sqrt((wu * wu - wl * wl)/(w * w - wl * wl)))/PI;
DP xi = PI/acos(Delta) - 1.0;
// Factor of 2: return S(k, omega), not S(k, w)
- // 0.25 factor: 1/4 * 2 * 1/2, where 1/4 comes from Bougourzi, 2 is the Jacobian |dw/domega| and 1/2 is S^{zz} = 1/2 * S^{+-}
- //return(w < wu && w > wl ? 2.0 * 0.5 * exp(-Itable.Return_val (acosh(sqrt((wu * wu - wl * wl)/(w * w - wl * wl)))/PI))/sqrt(wu * wu - w * w) : 0.0);
+ // 0.25 factor: 1/4 * 2 * 1/2, where 1/4 comes from Bougourzi, 2 is the Jacobian |dw/domega|
+ // and 1/2 is S^{zz} = 1/2 * S^{+-}
DP expmtwoPIrhooverxi = exp(-twoPI * rho/xi);
- //return(w < wu && w > wl ? 2.0 * exp(-Itable.Return_val (rho))/(sqrt(wu * wu - w * w) * (cosh(twoPI * rho/xi) + cos(PI/xi))) : 0.0);
return(w < wu && w > wl ? 2.0 * pow(1.0 + 1.0/xi, 2.0) * exp(-Itable.Return_val (rho))
* expmtwoPIrhooverxi/(sqrt(wu * wu - w * w)
* (0.5 * (1.0 + expmtwoPIrhooverxi * expmtwoPIrhooverxi) + expmtwoPIrhooverxi * cos(PI/xi)))
@@ -236,30 +235,6 @@ namespace ABACUS {
return(Szz_XXZ_h0_2spinons (Delta, args[0], args[1], Itable));
- /*
-
- // This uses args[0] = k, args[1] = w, args[2] = xi
-
- DP Delta = cos(PI/(args[2] + 1.0));
-
- DP vF = Fermi_velocity_XXZ_h0 (Delta); // in units of omega
-
- //DP wu = twoPI * sin(0.5 * k);
- DP wu = 4.0 * vF * sin(0.5 * args[0]);
- //DP wl = PI * fabs(sin(k));
- DP wl = 2.0 * vF * fabs(sin(args[0]));
-
- DP rho = acosh(sqrt((wu * wu - wl * wl)/(args[1] * args[1] - wl * wl)))/PI;
- DP expmtwoPIrhooverxi = exp(-twoPI * rho/args[2]);
-
- // 0.5 factor: 1 from Bougourzi, and 1/2 is S^{zz} = 1/2 * S^{+-}
- return(args[1] < wu && args[1] > wl ?
- //0.5 * exp(-Itable.Return_val (acosh(sqrt((wu * wu - wl * wl)/(args[1] * args[1] - wl * wl)))/PI))/sqrt(wu * wu - args[1] * args[1]) : 0.0);
- pow(1.0 + 1.0/args[2], 2.0) * exp(-Itable.Return_val (rho)) * expmtwoPIrhooverxi
- /(sqrt(wu * wu - args[1] * args[1])
- * (0.5 * (1.0 + expmtwoPIrhooverxi * expmtwoPIrhooverxi) + expmtwoPIrhooverxi * cos(PI/args[2]))) : 0.0);
-
- */
}
DP Szz_XXZ_h0_2spinons_alt (Vect_DP args, Integral_table Itable)
@@ -283,30 +258,6 @@ namespace ABACUS {
DP Jacobian = sqrt(omega * omega - omegalow * omegalow);
return(Jacobian * Szz_XXZ_h0_2spinons (Delta, args[0], omega, Itable));
-
- /*
- //DP wu = twoPI * sin(0.5 * k);
- DP wu = 4.0 * vF * sin(0.5 * args[0]);
- //DP wl = PI * fabs(sin(k));
- DP wl = 2.0 * vF * fabs(sin(args[0]));
-
- //DP w = wu * cos(args[1]);
- //DP factor = 1.0;
- DP w = wl * cosh(args[1]);
-
- if (w >= wu || w <= wl) return(0.0);
-
- DP factor = sqrt((w * w - wl * wl)/(wu * wu - w * w));
-
- DP rho = acosh(sqrt((wu * wu - wl * wl)/(w * w - wl * wl)))/PI;
- DP expmtwoPIrhooverxi = exp(-twoPI * rho/args[2]);
-
- // 0.5 factor: 1 from Bougourzi, and 1/2 is S^{zz} = 1/2 * S^{+-}
- //return(factor * 0.5 * exp(-Itable.Return_val (acosh(sqrt((wu * wu - wl * wl)/(w * w - wl * wl)))/PI)));
- return(pow(1.0 + 1.0/args[2], 2.0) * factor
- * exp(-Itable.Return_val (rho)) * expmtwoPIrhooverxi/(0.5 * (1.0 + expmtwoPIrhooverxi * expmtwoPIrhooverxi) + expmtwoPIrhooverxi * cos(PI/args[2])));
- */
-
}
DP Szz_XXZ_h0_2spinons_omega (Vect_DP args, Integral_table Itable)
@@ -450,7 +401,8 @@ namespace ABACUS {
args[0] = 0.0;
args[1] = xi;
- return(-0.25 * sqrt(1.0 - Delta * Delta) * (2.0/acos(Delta)) * 2.0 * (Integrate_optimal (Integrand_GSE_XXZ_h0, args, 0, 0.0, tinf, req_prec, req_prec, max_nr_pts).integ_est));
+ return(-0.25 * sqrt(1.0 - Delta * Delta) * (2.0/acos(Delta)) * 2.0
+ * (Integrate_optimal (Integrand_GSE_XXZ_h0, args, 0, 0.0, tinf, req_prec, req_prec, max_nr_pts).integ_est));
}
DP Integrand_2_fSR_XXZ_h0 (Vect_DP args)
@@ -474,8 +426,10 @@ namespace ABACUS {
args[0] = 0.0;
args[1] = xi;
- DP Xavg = -(0.25/(acos(Delta) * sqrt(1.0 - Delta * Delta))) * 2.0 * (Integrate_optimal (Integrand_GSE_XXZ_h0, args, 0, 0.0, tinf, req_prec, req_prec, max_nr_pts).integ_est)
- + 0.25 * (Delta/pow(acos(Delta), 2.0)) * 2.0 * (Integrate_optimal (Integrand_2_fSR_XXZ_h0, args, 0, 0.0, tinf, req_prec, req_prec, max_nr_pts).integ_est);
+ DP Xavg = -(0.25/(acos(Delta) * sqrt(1.0 - Delta * Delta))) * 2.0
+ * (Integrate_optimal (Integrand_GSE_XXZ_h0, args, 0, 0.0, tinf, req_prec, req_prec, max_nr_pts).integ_est)
+ + 0.25 * (Delta/pow(acos(Delta), 2.0)) * 2.0
+ * (Integrate_optimal (Integrand_2_fSR_XXZ_h0, args, 0, 0.0, tinf, req_prec, req_prec, max_nr_pts).integ_est);
return (-2.0 * (1.0 - cos(k)) * Xavg);
}
@@ -495,7 +449,9 @@ namespace ABACUS {
args_to_SF_2p[2] = PI/acos(Delta) - 1.0;
args_to_SF_2p[3] = ABACUS::max(1.0e-14, 0.01 * req_prec);
- return(((Integrate_optimal_using_table (Szz_XXZ_h0_2spinons_omega, args_to_SF_2p, 1, Itable, omegalow, omegaup, req_prec, req_prec, max_nr_pts)).integ_est/twoPI)/Fixed_k_sumrule_omega_Szz_XXZ_h0(Delta, k, req_prec, max_nr_pts));
+ return(((Integrate_optimal_using_table (Szz_XXZ_h0_2spinons_omega, args_to_SF_2p, 1, Itable,
+ omegalow, omegaup, req_prec, req_prec, max_nr_pts)).integ_est/twoPI)
+ /Fixed_k_sumrule_omega_Szz_XXZ_h0(Delta, k, req_prec, max_nr_pts));
}
DP Szz_XXZ_h0_2spinons_check_fixed_k_Szz_sumrule_alt (DP Delta, DP k, DP req_prec, int max_nr_pts, Integral_table Itable)
@@ -513,7 +469,9 @@ namespace ABACUS {
args_to_SF_2p[2] = PI/acos(Delta) - 1.0;
args_to_SF_2p[3] = ABACUS::max(1.0e-14, 0.01 * req_prec);
- return(((Integrate_optimal_using_table (Szz_XXZ_h0_2spinons_omega_alt, args_to_SF_2p, 1, Itable, 0.0, acosh(omegaup/omegalow), req_prec, req_prec, max_nr_pts)).integ_est/twoPI)/Fixed_k_sumrule_omega_Szz_XXZ_h0(Delta, k, req_prec, max_nr_pts));
+ return(((Integrate_optimal_using_table (Szz_XXZ_h0_2spinons_omega_alt, args_to_SF_2p, 1, Itable,
+ 0.0, acosh(omegaup/omegalow), req_prec, req_prec, max_nr_pts)).integ_est/twoPI)
+ /Fixed_k_sumrule_omega_Szz_XXZ_h0(Delta, k, req_prec, max_nr_pts));
}
@@ -527,7 +485,8 @@ namespace ABACUS {
stringstream SF_stringstream;
string SF_string;
- SF_stringstream << "Szz_XXZ_h0_2spinons_Delta_" << Delta << "_N_" << N << "_Nom_" << Nomega << "_ommax_" << omegamax << ".dat";
+ SF_stringstream << "Szz_XXZ_h0_2spinons_Delta_" << Delta << "_N_" << N << "_Nom_" << Nomega
+ << "_ommax_" << omegamax << ".dat";
SF_string = SF_stringstream.str();
const char* SF_Cstr = SF_string.c_str();
@@ -571,7 +530,8 @@ namespace ABACUS {
stringstream SRC_stringstream;
string SRC_string;
- SRC_stringstream << "Szz_XXZ_h0_2spinons_Delta_" << Delta << "_N_" << N << "_Nom_" << Nomega << "_ommax_" << omegamax << ".src";
+ SRC_stringstream << "Szz_XXZ_h0_2spinons_Delta_" << Delta << "_N_" << N << "_Nom_" << Nomega
+ << "_ommax_" << omegamax << ".src";
SRC_string = SRC_stringstream.str();
const char* SRC_Cstr = SRC_string.c_str();
@@ -585,7 +545,8 @@ namespace ABACUS {
stringstream SR1_stringstream;
string SR1_string;
- SR1_stringstream << "Szz_XXZ_h0_2spinons_Delta_" << Delta << "_N_" << N << "_Nom_" << Nomega << "_ommax_" << omegamax << ".sr1";
+ SR1_stringstream << "Szz_XXZ_h0_2spinons_Delta_" << Delta << "_N_" << N << "_Nom_" << Nomega
+ << "_ommax_" << omegamax << ".sr1";
SR1_string = SR1_stringstream.str();
const char* SR1_Cstr = SR1_string.c_str();
@@ -606,9 +567,7 @@ namespace ABACUS {
for (int iK = 1; iK < dim_K; ++iK)
SR1_outfile << iK << "\t" << K[iK] << "\t" << sr1[iK] * omegamax/(twoPI * Nomega)
- //<< "\t" << -((1.0 - cos(K[iK])) * 2.0 * (0.25 - log(2.0))/3.0) << "\t"
<< "\t" << (1.0 - cos(K[iK])) * sr1factor << "\t"
- //<< -sr1[iK] * omegamax/(twoPI * Nomega)/((1.0 - cos(K[iK])) * 2.0 * (0.25 - log(2.0))/3.0) << endl;
<< sr1[iK] * omegamax/(twoPI * Nomega)/((1.0 - cos(K[iK])) * sr1factor) << endl;
SR1_outfile.close();
@@ -636,7 +595,9 @@ namespace ABACUS {
DP omegaup = 2.0 * vF * sin(0.5 * K);
DP omegalow = vF * fabs(sin(K));
- for (int iw = 0; iw < Nomega; ++iw) omega[iw] = 0.99 * omegalow + (1.01 * omegaup - 0.99 * omegalow) * (iw + 0.5)/Nomega; // factor of 1.01: just to have zeroes on either side of continuum.
+ for (int iw = 0; iw < Nomega; ++iw)
+ omega[iw] = 0.99 * omegalow + (1.01 * omegaup - 0.99 * omegalow) * (iw + 0.5)/Nomega;
+ // factor of 1.01: just to have zeroes on either side of continuum.
DP* SF_XXZ_2p_dat = new DP[Nomega];
@@ -658,41 +619,8 @@ namespace ABACUS {
SF_outfile.close();
- // Do sum rule files:
- /*
- NOT ACCURATE SINCE WE'RE PLOTTING SOMEWHAT OUTSIDE OF CONTINUUM AS WELL (to get nice figures)
- stringstream SR1_stringstream;
- string SR1_string;
- SR1_stringstream << "Szz_XXZ_h0_2spinons_Delta_" << Delta << "_Kover2PI_" << Kover2PI
- << "_Nom_" << Nomega << ".sr1";
- SR1_string = SR1_stringstream.str();
- const char* SR1_Cstr = SR1_string.c_str();
-
- ofstream SR1_outfile;
- SR1_outfile.open(SR1_Cstr);
- SR1_outfile.precision(14);
-
- // Figure out the f-sumrule factor:
- int Nfsr = 600;
- int Mfsr = 300;
- DP Xavg = 0.0;
- if (Delta > 0.0) Xavg = X_avg ('x', Delta, Nfsr, Mfsr);
- else Xavg = 0.0;
-
- DP sr1factor = 1.0;
- if (Delta > 0.0) sr1factor = -2.0 * Xavg/Nfsr;
- else sr1factor = 1.0;
-
- SR1_outfile << Kover2PI << "\t" << sr1 * (omegaup - omegalow)/(twoPI * Nomega)
- << "\t" << (1.0 - cos(K)) * sr1factor << "\t"
- << sr1 * (omegaup - omegalow)/(twoPI * Nomega)/((1.0 - cos(K)) * sr1factor) << endl;
-
- SR1_outfile.close();
- */
-
return;
}
-
} // namespace ABACUS
diff --git a/src/YOUNG/Young_Tableau.cc b/src/YOUNG/Young_Tableau.cc
index 208d834..94f96a4 100644
--- a/src/YOUNG/Young_Tableau.cc
+++ b/src/YOUNG/Young_Tableau.cc
@@ -20,7 +20,8 @@ using namespace std;
namespace ABACUS {
Young_Tableau::Young_Tableau () : Nrows(0), Ncols(0), Row_L(0), Col_L(0), id(0LL), maxid(0LL),
- map(new long long int [1]), map_computed(false), idnr_reached(0LL), nboxes_reached(-1),
+ map(new long long int [1]), map_computed(false),
+ idnr_reached(0LL), nboxes_reached(-1),
dimchoose(0), choose_table(0LL)
{}
@@ -47,32 +48,11 @@ namespace ABACUS {
}
// Fill map with zeros:
- for (int i = 0; i < (YOUNG_TABLEAU_ID_OPTION == 2 ? ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT) : 1); ++i) map[i] = 0LL;
+ for (int i = 0; i < (YOUNG_TABLEAU_ID_OPTION == 2 ? ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT) : 1); ++i)
+ map[i] = 0LL;
}
- /* SEGFAULTS
- Young_Tableau::Young_Tableau (int Nr, int Nc, long long int idnr)
- : Nrows(Nr), Ncols(Nc), Row_L(new int[Nrows]), Col_L(new int[Ncols]), id(idnr),
- maxid(choose_lli(Nr + Nc, Nc) - 1LL),
- map(new long long int [YOUNG_TABLEAU_ID_OPTION == 2 ? ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT) : 1]),
- map_computed(false), idnr_reached(0LL), nboxes_reached(-1),
- dimchoose (ABACUS::min(Nr, Nc) + 1),
- choose_table(new long long int[(Nr + Nc + 1) * dimchoose])
- {
- // Constructs Young tableau of given idnr, if consistent with Nr, Nc.
- // Construct the choose_table
- for (int cti = 0; cti < Nr + Nc + 1; ++cti)
- for (int ctj = 0; ctj < dimchoose; ++ctj) {
- if (cti >= ctj) choose_table[dimchoose * cti + ctj] = choose_lli(cti, ctj);
- else choose_table[dimchoose * cti + ctj] = 0LL;
- }
-
- for (int i = 0; i < YOUNG_TABLEAU_ID_OPTION == 2 ? ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT) : 1; ++i) map[i] = 0LL;
-
- (*this).Set_to_id(idnr);
- }
- */
Young_Tableau::Young_Tableau (const Young_Tableau& RefTableau) // copy constructor
: Nrows(RefTableau.Nrows), Ncols(RefTableau.Ncols), Row_L(new int[RefTableau.Nrows]), Col_L(new int[RefTableau.Ncols]),
id(RefTableau.id), maxid(RefTableau.maxid),
@@ -93,47 +73,11 @@ namespace ABACUS {
}
// The map:
- for (int i = 0; i < (YOUNG_TABLEAU_ID_OPTION == 2 ? ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT) : 1); ++i) map[i] = RefTableau.map[i];
+ for (int i = 0; i < (YOUNG_TABLEAU_ID_OPTION == 2 ? ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT) : 1); ++i)
+ map[i] = RefTableau.map[i];
}
- /*
- Young_Tableau::Young_Tableau (int Nr, int Nc, long long int* ref_choose_table, int dimref)
- : Nrows(Nr), Ncols(Nc), Row_L(new int[Nrows]), Col_L(new int[Ncols]), id(0LL),
- maxid(choose_lli(Nr + Nc, Nc) - 1LL),
- //choose_table(new long long int[(Nr + Nc + 1) * (Nr + Nc + 1)]),
- choose_table(new long long int[(Nr + Nc + 1) * (ABACUS::min(Nr, Nc) + 1)]),
- //map(new long long int[ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT)]),
- map(new long long int[YOUNG_TABLEAU_ID_OPTION == 2 ? ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT) : 1]),
- map_computed(false), idnr_reached(0LL), nboxes_reached(-1)
- {
- // Constructs empty tableau of appropriate size
-
- for (int i = 0; i < Nrows; ++i) Row_L[i] = 0;
- for (int i = 0; i < Ncols; ++i) Col_L[i] = 0;
-
- // Construct the choose_table
-
- // Copy entries from reference table
- for (int cti = 0; cti < ABACUS::min(Nr + Nc + 1, dimref); ++cti)
- for (int ctj = 0; ctj < ABACUS::min(Nr + Nc + 1, dimref); ++ctj)
- choose_table[(Nr + Nc + 1) * cti + ctj] = cti >= ctj ? ref_choose_table[dimref * cti + ctj] : 0LL;
-
- // add missing parts if there are any
- if (dimref < Nr + Nc + 1) {
- for (int cti = 0; cti < Nr + Nc + 1; ++cti)
- for (int ctj = dimref; ctj < Nr + Nc + 1; ++ctj)
- choose_table[(Nr + Nc + 1) * cti + ctj] = 0LL;
- for (int cti = dimref; cti < Nr + Nc + 1; ++cti)
- for (int ctj = 0; ctj < Nr + Nc + 1; ++ctj)
- choose_table[(Nr + Nc + 1) * cti + ctj] = cti >= ctj ? choose_lli(cti, ctj) : 0LL;
- }
-
- // The map:
- //for (int i = 0; i < ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT); ++i) map[i] = 0LL;
- for (int i = 0; i < (YOUNG_TABLEAU_ID_OPTION == 2 ? ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT) : 1); ++i) map[i] = 0LL;
- }
- */
Young_Tableau::Young_Tableau (int Nr, int Nc, const Young_Tableau& RefTableau)
: Nrows(Nr), Ncols(Nc), Row_L(new int[Nrows]), Col_L(new int[Ncols]), id(0LL),
maxid(choose_lli(Nr + Nc, Nc) - 1LL),
@@ -163,7 +107,8 @@ namespace ABACUS {
choose_table[dimchoose * cti + ctj] = cti >= ctj ? choose_lli(cti, ctj) : 0LL;
// The map:
- for (int i = 0; i < (YOUNG_TABLEAU_ID_OPTION == 2 ? ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT) : 1); ++i) map[i] = 0LL;
+ for (int i = 0; i < (YOUNG_TABLEAU_ID_OPTION == 2 ? ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT) : 1); ++i)
+ map[i] = 0LL;
}
Young_Tableau& Young_Tableau::operator= (const Young_Tableau& RefTableau)
@@ -190,7 +135,9 @@ namespace ABACUS {
if (map != 0LL) delete[] map;
map = new long long int[YOUNG_TABLEAU_ID_OPTION == 2 ? ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT) : 1];
- for (long long int i = 0; i < (YOUNG_TABLEAU_ID_OPTION == 2 ? ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT) : 1); ++i) map[i] = RefTableau.map[i];
+ for (long long int i = 0; i < (YOUNG_TABLEAU_ID_OPTION == 2
+ ? ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT) : 1); ++i)
+ map[i] = RefTableau.map[i];
map_computed = RefTableau.map_computed;
idnr_reached = RefTableau.idnr_reached;
nboxes_reached = RefTableau.nboxes_reached;
@@ -263,7 +210,8 @@ namespace ABACUS {
}
else if (nboxes_to_dist > Ncols * (Nrows - level)) {
- cout << Nrows << "\t" << Ncols << "\t" << level << "\t" << nboxes_to_dist << "\t" << idnr_reached << "\t" << nboxes_reached << endl;
+ cout << Nrows << "\t" << Ncols << "\t" << level << "\t" << nboxes_to_dist << "\t"
+ << idnr_reached << "\t" << nboxes_reached << endl;
ABACUSerror("nboxes_to_dist too high");
}
else if (nboxes_to_dist == 0) {
@@ -309,10 +257,11 @@ namespace ABACUS {
+ ABACUS::min(highest_occupied_row, Ncols_Desc - j)];
Vect_INT Desc_Desc_Row_L(highest_occupied_row);
- for (int i = 0; i < highest_occupied_row; ++i) Desc_Desc_Row_L[i] = Desc_Row_L[i] - Desc_Row_L[highest_occupied_row];
+ for (int i = 0; i < highest_occupied_row; ++i)
+ Desc_Desc_Row_L[i] = Desc_Row_L[i] - Desc_Row_L[highest_occupied_row];
- answer += Compute_Descendent_id (0, Desc_Desc_Row_L, highest_occupied_row, Ncols_Desc - Desc_Row_L[highest_occupied_row],
- RefTableau);
+ answer += Compute_Descendent_id (0, Desc_Desc_Row_L, highest_occupied_row,
+ Ncols_Desc - Desc_Row_L[highest_occupied_row], RefTableau);
}
}
@@ -338,7 +287,7 @@ namespace ABACUS {
else {
for (int j = 0; j < ndiag; ++j) answer += RefTableau.choose_table[RefTableau.dimchoose * Nrows_Desc + j]
- * RefTableau.choose_table[RefTableau.dimchoose * Ncols_Desc + j];
+ * RefTableau.choose_table[RefTableau.dimchoose * Ncols_Desc + j];
Vect_INT Desc1_Row_L(ndiag);
for (int i = 0; i < ndiag; ++i) Desc1_Row_L[i] = Desc_Row_L[i] - ndiag;
@@ -381,8 +330,9 @@ namespace ABACUS {
int highest_occupied_row = Nrows - 1;
while (Row_L[highest_occupied_row] == 0) highest_occupied_row--; // index of highest occupied row;
- for (int j = 0; j < Row_L[highest_occupied_row]; ++j) idnr += choose_table[dimchoose * (highest_occupied_row + Ncols - j)
- + ABACUS::min(highest_occupied_row, Ncols - j)];
+ for (int j = 0; j < Row_L[highest_occupied_row]; ++j)
+ idnr += choose_table[dimchoose * (highest_occupied_row + Ncols - j)
+ + ABACUS::min(highest_occupied_row, Ncols - j)];
Vect_INT Desc_Row_L(highest_occupied_row);
@@ -432,7 +382,8 @@ namespace ABACUS {
Compute_id (0); // sets the id according to rule 0
Compute_Map (idnr); // make sure the state map is computed
- while (map[idnr] != id && idnr < ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT)) idnr++; // match with inverse map to get the idnr according to rule 2
+ while (map[idnr] != id && idnr < ABACUS::min(maxid + 1LL, TABLEAU_ID_UPPER_LIMIT))
+ idnr++; // match with inverse map to get the idnr according to rule 2
}
else ABACUSerror("Wrong option for Tableau ids");
@@ -448,13 +399,15 @@ namespace ABACUS {
return(*this);
}
- Young_Tableau& Young_Tableau::Set_to_id (long long int idnr, int option) // sets the tableau to the one corresponding to idnr
+ Young_Tableau& Young_Tableau::Set_to_id (long long int idnr, int option)
+ // sets the tableau to the one corresponding to idnr
{
if (option == 0) {
if ((idnr < 0) || ((maxid < idnr) && (Nrows*Ncols != 0))) {
- cout << "Nrows = " << Nrows << "\tNcols = " << Ncols << "\tmaxid = " << maxid << "\trequested id = " << idnr << endl;
+ cout << "Nrows = " << Nrows << "\tNcols = " << Ncols
+ << "\tmaxid = " << maxid << "\trequested id = " << idnr << endl;
ABACUSerror("Wrong idnr in Set_to_id for Young Tableau.");
}
id = idnr;
@@ -489,7 +442,8 @@ namespace ABACUS {
else if (option == 1) {
- if ((idnr < 0LL) || ((maxid < idnr) && (Nrows*Ncols != 0))) ABACUSerror("Wrong idnr in Set_to_id for Young Tableau.");
+ if ((idnr < 0LL) || ((maxid < idnr) && (Nrows*Ncols != 0)))
+ ABACUSerror("Wrong idnr in Set_to_id for Young Tableau.");
if (Nrows*Ncols == 0 && idnr != 0LL) ABACUSerror("Trying nonzero id on empty Tableau.");
@@ -508,7 +462,8 @@ namespace ABACUS {
sum += choose_table[dimchoose * Nrows + ndiag] * choose_table[dimchoose * Ncols + ndiag];
}
- long long int residual_id = idnr - 1 - sum + choose_table[dimchoose * Nrows + ndiag] * choose_table[dimchoose * Ncols + ndiag];
+ long long int residual_id = idnr - 1 - sum + choose_table[dimchoose * Nrows + ndiag]
+ * choose_table[dimchoose * Ncols + ndiag];
if (ndiag == 0 && idnr != 0LL) ABACUSerror("Zero ndiag for nonzero idnr in Tableau.");
@@ -561,9 +516,12 @@ namespace ABACUS {
Young_Tableau& Young_Tableau::Set_Row_L (Vect_INT& Row_Lengths) // set row lengths to elements of given vector
{
- if (Row_Lengths.size() != Nrows) ABACUSerror("Vector of incompatible dimension used to initialize Young Tableau.");
+ if (Row_Lengths.size() != Nrows)
+ ABACUSerror("Vector of incompatible dimension used to initialize Young Tableau.");
- for (int i = 0; i < Row_Lengths.size() - 1; ++i) if (Row_Lengths[i] < Row_Lengths[i+1]) ABACUSerror("Vector is not a proper Young tableau.");
+ for (int i = 0; i < Row_Lengths.size() - 1; ++i)
+ if (Row_Lengths[i] < Row_Lengths[i+1])
+ ABACUSerror("Vector is not a proper Young tableau.");
for (int i = 0; i < Nrows; ++i) Row_L[i] = Row_Lengths[i];
(*this).Set_Col_L_given_Row_L();
@@ -663,8 +621,6 @@ namespace ABACUS {
{
// adds a box to the lowest nonzero length Row, recomputes id, returns true if tableau has changed
- //cout << "Check before: "; (*this).Print();
-
if (id == 0LL || Nrows == 0 || Ncols == 0) return(false); // Tableau is empty
// otherwise find the lowest nonzero row:
@@ -674,13 +630,12 @@ namespace ABACUS {
if (iln0r < 0) ABACUSerror("id wrongly set in Young_Tableau (Raise_Lowest_Nonzero_Row).");
// This should not happen, since if iln0r == -1, id should be 0.
- else if (iln0r == 0 && Row_L[0] < Ncols || iln0r > 0 && Row_L[iln0r - 1] > Row_L[iln0r]) { // there is space for at least one more box !
+ else if (iln0r == 0 && Row_L[0] < Ncols || iln0r > 0 && Row_L[iln0r - 1] > Row_L[iln0r]) {
+ // there is space for at least one more box !
Row_L[iln0r] += 1;
Set_Col_L_given_Row_L();
Compute_id();
- //cout << "Check after: iln0r = " << iln0r; (*this).Print();
-
return(true);
}
@@ -693,28 +648,20 @@ namespace ABACUS {
// Important: allow raising first row if tableau is empty.
- //cout << "Check before: "; (*this).Print();
-
if (Ncols == 0 || Nrows == 0) return(false); // no space !
// Find index of lowest nonzero row: can be -1 if Tableau is empty
int iln0r = Nrows - 1;
while (Row_L[iln0r] == 0 && iln0r >= 0) iln0r--;
- //cout << "iln0r = " << iln0r << "\t" << Row_L[iln0r] << "\t" << Row_L[iln0r + 1] << endl;
-
- //if (iln0r == Nrows - 1) return(false); // no row under that one; allow raising of row 0
-
if (iln0r == -1 && Row_L[0] < Ncols || iln0r >= 0 && iln0r < Nrows - 1 && Row_L[iln0r] > Row_L[iln0r + 1]) {
- // there is space for at least one more box !
- Row_L[iln0r + 1] += 1;
- Set_Col_L_given_Row_L();
- Compute_id();
+ // there is space for at least one more box !
+ Row_L[iln0r + 1] += 1;
+ Set_Col_L_given_Row_L();
+ Compute_id();
- //cout << "Check after: iln0r = " << iln0r; (*this).Print();
-
- return(true);
- }
+ return(true);
+ }
return(false);
}
@@ -836,8 +783,6 @@ namespace ABACUS {
// descendents considered here are thus those for which the raised
// box is the highest still occupied box of the originally boosted state.
- //cout << "Tableau in Desc_Boosted: " << (*this) << endl;
-
int ndesc = 0;
// Is tableau non-empty ?
@@ -860,19 +805,17 @@ namespace ABACUS {
if (!fixed_Nboxes) {
// The convention here is that we *remove* the highest yet unraised box only
- //cout << "Removing box from " << (*this) << " with id " << (*this).id << endl;
Young_Tableau descendent_attempt = (*this);
if (descendent_attempt.Lower_Row(level_from)) ndesc = 1;
- //cout << "Obtained: " << descendent_attempt << " with id " << descendent_attempt.id << endl;
//if (ndesc > 0) {
if (ndesc == 1) {
Vect<Young_Tableau> Tableau_desc(ndesc);
- //if (ndesc == 1) Tableau_desc[0] = descendent_attempt;
Tableau_desc[0] = descendent_attempt;
return(Tableau_desc);
}
- else if (ndesc != 0) ABACUSerror("There should be either 0 or 1 descendents in Descended_Boosted_State with fixed_iK == true.");
+ else if (ndesc != 0)
+ ABACUSerror("There should be either 0 or 1 descendents in Descended_Boosted_State with fixed_iK == true.");
} // if (!fixed_Nboxes)
@@ -886,10 +829,12 @@ namespace ABACUS {
Young_Tableau Tableau_ref = (*this);
Young_Tableau Tableau_check1 = (*this);
bool check1 = (Tableau_check1.Lower_Row(level_from) && Tableau_check1.Raise_Lowest_Nonzero_Row());
- if (check1 && Tableau_check1.Row_L[level_from] == Tableau_ref.Row_L[level_from] - 1) ndesc++; // to make sure we don't Raise the one we've just removed
+ if (check1 && Tableau_check1.Row_L[level_from] == Tableau_ref.Row_L[level_from] - 1)
+ ndesc++; // to make sure we don't Raise the one we've just removed
Young_Tableau Tableau_check2 = (*this);
bool check2 = (Tableau_check2.Lower_Row(level_from) && Tableau_check2.Raise_Next_to_Lowest_Nonzero_Row());
- if (check2 && Tableau_check2.Row_L[level_from] == Tableau_ref.Row_L[level_from] - 1) ndesc++; // to make sure we don't Raise the one we've just removed
+ if (check2 && Tableau_check2.Row_L[level_from] == Tableau_ref.Row_L[level_from] - 1)
+ ndesc++; // to make sure we don't Raise the one we've just removed
if (ndesc > 0) {
Vect<Young_Tableau> Tableau_desc(ndesc);
@@ -908,8 +853,6 @@ namespace ABACUS {
// tries to add Nboxes to Tableau, returns number of boxes added.
if (Ncols == 0 || Nrows == 0) return(0); // can't do anything !
- //cout << "Requesting Nboxes " << Nboxes << " in tableau." << endl;
-
int Nboxes_added = 0;
int previous_Row_L = 0;
for (int working_level = 0; working_level < Nrows; ++working_level) {