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Rework catalogue building

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This commit is contained in:
Jean-Sébastien
2021-12-12 17:13:31 +01:00
parent bdf309d78c
commit 9c759b3f04
9 changed files with 165 additions and 220 deletions
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src/EXECS/LiebLin_Catalogue_Fixed_c_k_Nscaling.cc
+21 -3
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@@ -92,17 +92,35 @@ int main(int argc, char* argv[])
ActualTime = omp_get_wtime();
Secs_left = int(Max_Secs - (ActualTime - StartTime));
Scan_Info resulting_info;
if (srsat < target_sumrule && Secs_left > Max_Secs/2)
// Improve the icmin calculation by one chunk:
Scan_LiebLin (whichDSF, c_int, L, N, iKmin, iKmax, kBT, Secs_left, target_sumrule, refine);
resulting_info = Scan_LiebLin (whichDSF, c_int, L, N, iKmin, iKmax, kBT,
Secs_left, target_sumrule, refine);
if (resulting_info.sumrule_obtained > target_sumrule) {
// Move files to storage, keeping a copy of the .src file in the current directory
string command1 = "mkdir -p ../store/data/N_" + to_string(N);
system(command1.c_str());
string command2 = "mv *_N_" + to_string(N) + "* ../store/data/N_" + to_string(N) + "/";
system(command2.c_str());
string command3 = "cp ../store/data/N_" + to_string(N) + "/*src .";
system(command3.c_str());
}
ActualTime = omp_get_wtime();
Secs_left = int(Max_Secs - (ActualTime - StartTime));
cout << "Done with N = " << N << ". Time left = " << Secs_left << " seconds." << endl;
cout << "Done with N = " << N << ". Sumrule obtained: " << resulting_info.sumrule_obtained
<< "\tTime left = " << Secs_left << " seconds." << endl;
if (Secs_left < 60) {
cout << "Breaking out after N = " << N << " since time left = " << Secs_left << endl;
if (resulting_info.sumrule_obtained > target_sumrule) {
cout << "Breaking out after completing N = " << N << " since time left = " << Secs_left << endl;
}
else {
cout << "Breaking out while working on N = " << N << " since allocated time is exhausted." << endl;
}
break;
}
src/EXECS/LiebLin_Catalogue_Fixed_c_k_Nscaling_Smoothen_DSF.cc
-109
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@@ -1,109 +0,0 @@
/**********************************************************
This software is part of J.-S. Caux's ABACUS library.
Copyright (c) J.-S. Caux.
-----------------------------------------------------------
File: LiebLin_Catalogue_Fixed_c_k_Nscaling_Smoothen_DSF.cc
Purpose: Produces smoothened DSF for output from LiebLin_Catalogue_Fixed_c_k_Nscaling.cc
***********************************************************/
#include <omp.h>
#include "ABACUS.h"
using namespace std;
using namespace ABACUS;
int main(int argc, char* argv[])
{
if (argc != 10) { // provide some info
cout << endl << "Welcome to ABACUS\t(copyright J.-S. Caux)." << endl;
cout << endl << "Usage of LiebLin_Catalogue_Fixed_c_k_Nscaling_Smoothen_DSF executable: " << endl;
cout << endl << "Provide the following arguments:" << endl << endl;
cout << "char whichDSF \t\t Which structure factor should be calculated ? Options are: "
"d for rho rho, g for psi psi{dagger}, o for psi{dagger} psi" << endl;
cout << "DP c_int \t\t Value of the interaction parameter: use positive real values only" << endl;
cout << "int kfact \t\t momentum factor: momemntum will be set to kfact * kF/4" << endl;
cout << "DP kBT \t\t Temperature (positive only of course)" << endl;
cout << "DP target_sumrule \t sumrule saturation you're satisfied with" << endl;
cout << "DP ommin" << endl << "DP ommax \t\t Min and max frequencies to cover in smoothened DSF" << endl;
cout << "Nom \t\t\t Number of frequency points used for discretization" << endl;
cout << "DP width \t\t Gaussian width used in smoothing, in units of two-particle level spacing" << endl;
}
else { // correct nr of arguments
int ia = 1;
char whichDSF = *argv[ia++];
DP c_int = atof(argv[ia++]);
int kfact = atoi(argv[ia++]);
DP kBT = atof(argv[ia++]);
DP target_sumrule = atof(argv[ia++]);
int DiK = 1; // only do fixed momentum
DP ommin = atof(argv[ia++]);
DP ommax = atof(argv[ia++]);
int Nom = atoi(argv[ia++]);
DP width = atof(argv[ia++]);
int iN = 0;
int nN = 16;
Vect<int> Nv(nN);
// Multiples of 32 up to 256
for (int i = 1; i <= 8; ++i) Nv[i-1] = 32*i;
// Then steps of 64 up to 512
for (int i = 1; i <= 4; ++i) Nv[7+i] = 256 + 64*i;
// Then steps of 128 up to 1024
for (int i = 1; i <= 4; ++i) Nv[11+i] = 512 + 128*i;
for (int iN = 0; iN < nN; ++iN) {
int N = Nv[iN];
DP L = N;
int iKmin = (kfact * N)/8;
int iKmax = iKmin;
DP srsat = 0.0;
stringstream SRC_stringstream; string SRC_string;
Data_File_Name (SRC_stringstream, whichDSF, c_int, L, N, iKmin, iKmax, kBT, 0.0, "");
SRC_stringstream << ".src";
SRC_string = SRC_stringstream.str(); const char* SRC_Cstr = SRC_string.c_str();
fstream srcfile;
srcfile.open(SRC_Cstr, fstream::in);
if (srcfile.fail()) {
srsat = 0.0;
}
else {
srcfile >> srsat;
}
srcfile.close();
if (srsat > target_sumrule) {
// Compute the DSF
stringstream filenameprefix;
Data_File_Name (filenameprefix, whichDSF, c_int, L, N, iKmin, iKmax, kBT, 0.0, "");
string prefix = filenameprefix.str();
DP normalization = twoPI * L;
Write_K_File (L, iKmin, iKmax);
Write_Omega_File (Nom, ommin, ommax);
// We use the scaled width function as default:
DP sumcheck;
sumcheck = Smoothen_RAW_into_SF_LiebLin_Scaled (prefix, L, N, iKmin, iKmax, DiK, ommin, ommax, Nom, width, normalization);
}
} // for N
} // else if arguments given OK
return(0);
}
src/SCAN/General_Scan.cc
+45 -47
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@@ -853,9 +853,9 @@ 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)
Scan_Info 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)
{
// This function scans the Hilbert space of the LiebLin gas,
@@ -960,30 +960,26 @@ 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);
return;
return General_Scan (whichDSF, iKmin, iKmax, 100000000, kBT, spstate, SeedScanState, "",
Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
}
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)
Scan_Info 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 = 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);
return;
return Scan_LiebLin (whichDSF, c_int, L, N, iKmin, iKmax, kBT, Max_Secs, target_sumrule,
refine, paralevel, rank, nr_processors);
}
// 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)
Scan_Info 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
@@ -1024,30 +1020,28 @@ namespace ABACUS {
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);
return;
return General_Scan (whichDSF, iKmin, iKmax, 100000000, kBT,
AveragingState, SeedScanState, defaultScanStatename,
Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
}
// 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)
Scan_Info 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);
return;
return Scan_LiebLin (whichDSF, AveragingState, defaultScanStatename, iKmin, iKmax, Max_Secs,
target_sumrule, refine, paralevel, rank, nr_processors);
}
// Scanning on a previously-defined AveragingState
void Scan_Heis (char whichDSF, XXZ_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)
Scan_Info Scan_Heis (char whichDSF, XXZ_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)
{
// General state scanning for Heisenberg chains
@@ -1070,8 +1064,10 @@ namespace ABACUS {
}
// Scanning on a previously-defined AveragingState
void Scan_Heis (char whichDSF, XXX_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)
Scan_Info Scan_Heis (char whichDSF, XXX_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)
{
// General state scanning for Heisenberg chains
@@ -1088,14 +1084,16 @@ 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);
return General_Scan (whichDSF, iKmin, iKmax, AveragingState.chain.Nsites, 0.0, AveragingState, SeedScanState,
defaultScanStatename, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
}
// Scanning on a previously-defined AveragingState
void Scan_Heis (char whichDSF, XXZ_gpd_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)
Scan_Info Scan_Heis (char whichDSF, XXZ_gpd_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)
{
// General state scanning for Heisenberg chains
@@ -1112,14 +1110,15 @@ 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);
return 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, 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)
Scan_Info 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)
{
// This function scans the Hilbert space of the Heisenberg spin-1/2 chain
// for the function identified by whichDSF.
@@ -1190,25 +1189,24 @@ 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);
return 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");
return;
return Scan_Info();
}
void Scan_Heis (char whichDSF, DP Delta, int N, int M, int iKmin, int iKmax,
int Max_Secs, DP target_sumrule, bool refine)
Scan_Info Scan_Heis (char whichDSF, DP Delta, int N, int M, 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_Heis (whichDSF, Delta, N, M, iKmin, iKmax, Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
return;
return Scan_Heis (whichDSF, Delta, N, M, iKmin, iKmax,
Max_Secs, target_sumrule, refine, paralevel, rank, nr_processors);
}
src/UTILS/Data_File_Name.cc
+6 -6
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@@ -33,9 +33,9 @@ namespace ABACUS {
{
name << "LiebLin_";
if (whichDSF == 'Z') name << "Z";
else if (whichDSF == 'd') name << "Rho_Rho";
else if (whichDSF == 'g') name << "Psi_Psidag";
else if (whichDSF == 'o') name << "Psidag_Psi";
else if (whichDSF == 'd') name << "rho-rho";
else if (whichDSF == 'g') name << "psi-psidag";
else if (whichDSF == 'o') name << "psidag-psi";
else if (whichDSF == 'q') name << "GeomQuench";
else if (whichDSF == '1') name << "Type_I_Exp_Data";
else if (whichDSF == 'B') name << "BECg2";
@@ -58,9 +58,9 @@ namespace ABACUS {
{
name << "LiebLin_";
if (whichDSF == 'Z') name << "Z";
else if (whichDSF == 'd') name << "Rho_Rho";
else if (whichDSF == 'g') name << "Psi_Psidag";
else if (whichDSF == 'o') name << "Psidag_Psi";
else if (whichDSF == 'd') name << "rho-rho";
else if (whichDSF == 'g') name << "psi-psidag";
else if (whichDSF == 'o') name << "psidag-psi";
else if (whichDSF == 'q') name << "GeomQuench";
else if (whichDSF == '1') name << "Type_I_Exp_Data";
else if (whichDSF == 'B') name << "BECg2";