Add scripts for c_int scan at fixed N, k

ABACUS.org

@@ -80,7 +80,6 @@ The `Integral_result_CX Integrate_optimal_using_table` functions are not yet imp
   :END:
 
 
-
 * Planning (long term)				     :ABACUS:Dev:PlanningLT:
   :PROPERTIES:
   :ARCHIVE: %s_archive::* Planning (long term)

scripts/build_LiebLin_c_scan_k_fixed.sh

@@ -0,0 +1,87 @@
+#! /bin/zsh
+
+# For given N (L) and k_fact (multiple of kF/4), this
+# computes the required DSF (up to required sumrule)
+# over a range of values of c_int.
+
+if [[ $# -ne 5 ]]; then
+    echo "Arguments needed: whichDSF, kBT, target_sumrule, N, nk (momentum in units of kF/4)."
+    exit 1
+fi
+
+if [[ $1 != 'd' && $1 != 'g' && $1 != 'o' ]]; then
+    echo "Only the d, g and o scanning options are implemented."
+    exit 1
+fi
+
+if [[ $2 -lt 0 ]]; then
+    echo "Temperature kBT must be > 0."
+    exit 1
+fi
+
+if [[ $3 -lt 0 || $3 -gt 1 ]]; then
+    echo "Requirement: 0 < target_sumrule < 1."
+    exit 1
+fi
+
+if [[ $4 -lt 0 ]]; then
+    echo "N must be > 0."
+    exit 1
+fi
+
+if [[ $5 -lt 0 ]]; then
+    echo "nk must be > 0."
+    exit 1
+fi
+
+
+whichDSF=$1
+kBT=$2
+target_sumrule=$3
+N=$4
+nk=$5
+
+correlator='rho-rho'
+if [[ $whichDSF == 'o' ]]; then
+    correlator='psidag-psi'
+elif [[ $whichDSF == 'g' ]]; then
+    correlator='psi-psidag'
+fi
+
+iK=$(($nk * $N/8))
+
+Max_Secs=3600
+refine=0
+
+#clist=(1024 512 256 128 64 32 16 8 4 2 1 0.5 0.25 0.125 0.0625 0.03125 0.015625)
+
+# List of interactions: fractional powers of 2
+clist_raw=()
+for nc in {-128..128}
+do
+    clist_raw=($clist_raw $(( 4 * 2**($nc/16.) )))
+done
+# Now cast the integer values to true integers
+zmodload zsh/mathfunc
+clist=()
+for c in $clist_raw
+do
+    if [[ $((floor($c))) == $((ceil($c))) ]]; then
+	clist=($clist $((int($c))))
+    else
+	clist=($clist $c)
+    fi
+done
+
+basedir="$(pwd)"
+
+for c in $clist
+do
+    echo '** Starting run for c =' $c', N = '$N
+    dir='Lieb-Liniger/'$correlator'/T_'$kBT'/c_scan/k_fixed/k_'${(l:2::0:)nk}'kFo4/sr_'$target_sumrule'/N_'$N'/data/store/c_'$c
+    mkdir -p $dir
+    cd $dir
+    LiebLin_DSF $whichDSF $c $N $N $iK $iK $kBT $Max_Secs $target_sumrule $refine
+    cd $basedir
+    echo ' Successfully computed DSFs for c =' $c', N = '$N'.\n'
+done

scripts/build_LiebLin_c_scan_k_fixed_dsfs.sh

@@ -0,0 +1,92 @@
+#! /bin/zsh
+
+# For given N (L) and k_fact (multiple of kF/4), this
+# computes the smoothened dsfs for a `build_LiebLin_c_scan_k_fixed` run.
+
+if [[ $# -ne 6 ]]; then
+    echo "Arguments needed: whichDSF, kBT, target_sumrule, N, nk (momentum in units of kF/4), width."
+    exit 1
+fi
+
+if [[ $1 != 'd' && $1 != 'g' && $1 != 'o' ]]; then
+    echo "Only the d, g and o scanning options are implemented."
+    exit 1
+fi
+
+if [[ $2 -lt 0 ]]; then
+    echo "Temperature kBT must be > 0."
+    exit 1
+fi
+
+if [[ $3 -lt 0 || $3 -gt 1 ]]; then
+    echo "Requirement: 0 < target_sumrule < 1."
+    exit 1
+fi
+
+if [[ $4 -lt 0 ]]; then
+    echo "N must be > 0."
+    exit 1
+fi
+
+if [[ $5 -lt 0 ]]; then
+    echo "nk must be > 0."
+    exit 1
+fi
+
+if [[ $6 -lt 0 ]]; then
+    echo "width must be > 0."
+    exit 1
+fi
+
+
+whichDSF=$1
+kBT=$2
+target_sumrule=$3
+N=$4
+nk=$5
+width=$6
+
+correlator='rho-rho'
+if [[ $whichDSF == 'o' ]]; then
+    correlator='psidag-psi'
+elif [[ $whichDSF == 'g' ]]; then
+    correlator='psi-psidag'
+fi
+
+iK=$(($nk * $N/8))
+
+ommin=0
+ommax=$(($nk*($nk + 8)))
+Nom=1000
+
+#clist=(1024 512 256 128 64 32 16 8 4 2 1 0.5 0.25 0.125 0.0625 0.03125 0.015625)
+
+# List of interactions: fractional powers of 2
+clist_raw=()
+for nc in {-128..128}
+do
+    clist_raw=($clist_raw $(( 4 * 2**($nc/16.) )))
+done
+# Now cast the integer values to true integers
+zmodload zsh/mathfunc
+clist=()
+for c in $clist_raw
+do
+    if [[ $((floor($c))) == $((ceil($c))) ]]; then
+	clist=($clist $((int($c))))
+    else
+	clist=($clist $c)
+    fi
+done
+
+basedir="$(pwd)"
+
+for c in $clist
+do
+    echo '** Starting computation of DSFs for c =' $c', N = '$N
+    dir='Lieb-Liniger/'$correlator'/T_'$kBT'/c_scan/k_fixed/k_'${(l:2::0:)nk}'kFo4/sr_'$target_sumrule'/N_'$N'/data/store/c_'$c
+    cd $dir
+    Smoothen_LiebLin_DSF_Scaled $whichDSF $c $N $N $iK $iK $kBT 0 $ommin $ommax $Nom $width
+    cd $basedir
+    echo ' Successfully computed DSFs for c =' $c', N = '$N'.\n'
+done

scripts/build_LiebLin_c_scan_k_fixed_dsfs_plot.sh

@@ -0,0 +1,90 @@
+#! /bin/zsh
+
+# For given N (L) and k_fact (multiple of kF/4), this
+# produces an interactive (tunable c_int) plot for S(k, \omega)
+# from data produced from `build_LiebLin_c_scan_k_fixed[_dsfs]` scripts.
+
+if [[ $# -ne 6 ]]; then
+    echo "Arguments needed: whichDSF, kBT, target_sumrule, N, nk (momentum in units of kF/4), width."
+    exit 1
+fi
+
+if [[ $1 != 'd' && $1 != 'g' && $1 != 'o' ]]; then
+    echo "Only the d, g and o scanning options are implemented."
+    exit 1
+fi
+
+if [[ $2 -lt 0 ]]; then
+    echo "Temperature kBT must be > 0."
+    exit 1
+fi
+
+if [[ $3 -lt 0 || $3 -gt 1 ]]; then
+    echo "Requirement: 0 < target_sumrule < 1."
+    exit 1
+fi
+
+if [[ $4 -lt 0 ]]; then
+    echo "N must be > 0."
+    exit 1
+fi
+
+if [[ $5 -lt 0 ]]; then
+    echo "nk must be > 0."
+    exit 1
+fi
+
+if [[ $6 -lt 0 ]]; then
+    echo "width must be > 0."
+    exit 1
+fi
+
+
+whichDSF=$1
+kBT=$2
+target_sumrule=$3
+N=$4
+nk=$5
+width=$6
+
+correlator='rho-rho'
+if [[ $whichDSF == 'o' ]]; then
+    correlator='psidag-psi'
+elif [[ $whichDSF == 'g' ]]; then
+    correlator='psi-psidag'
+fi
+
+iK=$(($nk * $N/8))
+
+Max_Secs=3600
+refine=0
+
+#clist=(1024 512 256 128 64 32 16 8 4 2 1 0.5 0.25 0.125 0.0625 0.03125 0.015625)
+
+# List of interactions: fractional powers of 2
+clist_raw=()
+for nc in {-128..128}
+do
+    clist_raw=($clist_raw $(( 4 * 2**($nc/16.) )))
+done
+# Now cast the integer values to true integers
+zmodload zsh/mathfunc
+clist=()
+for c in $clist_raw
+do
+    if [[ $((floor($c))) == $((ceil($c))) ]]; then
+	clist=($clist $((int($c))))
+    else
+	clist=($clist $c)
+    fi
+done
+
+basedir="$(pwd)"
+
+echo '** Starting run for N = '$N
+dir='Lieb-Liniger/'$correlator'/T_'$kBT'/c_scan/k_fixed/k_'${(l:2::0:)nk}'kFo4/sr_'$target_sumrule'/N_'$N'/data/plots'
+mkdir -p $dir
+cd $dir
+plot_c_scan_k_fixed_dsfs.py $width
+cd $basedir
+echo ' Successfully computed DSFs for N = '$N'.\n'

scripts/plot_c_scan_k_fixed_dsfs.py

@@ -0,0 +1,70 @@
+#! /usr/bin/env python
+
+"""
+Plot fixed momentum DSF.
+
+Usage: python plot_dsf_k_fixed.py [omega file] [dsf file]
+"""
+
+import glob
+import matplotlib.pyplot as plt
+import matplotlib.animation as animation
+import numpy as np
+import os
+import sys
+
+width = str(sys.argv[1])
+
+
+# Get the list of interactions which have been computed
+dirlist = os.listdir('../store/')
+clist = sorted([float(c.lstrip('c_')) for c in dirlist])
+
+# Get the Omega file
+omegafile = glob.glob('../store/c_%s*/Omega*' % str(clist[0]).rstrip('.0')[:12])[0]
+omega = np.loadtxt(omegafile)
+
+# Load all the available dsfs from the data store
+dsfs = {}
+for c in clist:
+    # Do some black magic here: for matching the interaction,
+    # first try for exact match, stripping '.0' to treat integer values, e.g. 4.0 into 4
+    # and then (if it doesn't work) use only the first 12 characters, plus wildcard, to cover rounding errors
+    try:
+        dsffile = glob.glob('../store/c_%s/*_w_%s.dsfs' % (str(c).rstrip('.0'), width))[0]
+    except IndexError:
+        dsffile = glob.glob('../store/c_%s*/*_w_%s.dsfs' % (str(c).rstrip('.0')[:12], width))[0]
+    dsfs[str(c)] = np.loadtxt(dsffile)
+
+fig, ax = plt.subplots()
+
+ax.set_xlim(omega[0], omega[-1])
+# To determine the y axis limits, we look at the lowest value of c (sharpest peak)
+dsfsmax = max(dsfs[str(clist[0])])
+print('dsfsmax = ', dsfsmax)
+
+ymax = 1.2 * dsfsmax
+xtext = 0.6 * omega[-1]
+ytext = 1.1 * dsfsmax
+
+ax.set_ylim([0, ymax])
+ax.text(xtext, ytext, f'c = {clist[0]}')
+ax.plot(omega, dsfs[str(clist[0])])
+def animate(i):
+    ax.clear()
+    ax.set_xlim(omega[0], omega[-1])
+    ax.set_ylim([0, ymax])
+    ax.text(xtext, ytext, f'c = {clist[i]:10.6f}')
+    ax.plot(omega, dsfs[str(clist[i])])
+
+ani = animation.FuncAnimation(fig, animate, frames=len(clist), interval=100, repeat=False)
+
+outfilename = (dsffile.partition('_c_')[0].rpartition('/')[2] + '_c_scan_' +
+               dsffile.partition('_c_')[2].partition('_')[2].partition('.dsfs')[0])
+
+ani.save(outfilename + '.mp4')
+
+with open(outfilename + '.html', 'w') as file:
+    file.write(ani.to_html5_video())
+
+#plt.show()

src/UTILS/Data_File_Name.cc

@@ -42,12 +42,12 @@ namespace ABACUS {
     else if (whichDSF == 'C') name << "BECoverlap";
     else ABACUSerror("Option not implemented in Data_File_Name");
 
-    name << "_c_" << c_int << "_L_" << L << "_N_" << N;
+    name << "_c_" << setprecision(16) << c_int << "_L_" << L << "_N_" << N;
     if (defaultScanStatename == "") name << "_" << N << "_0_"; // simulates label of ground state
     else name << "_" << defaultScanStatename;
     if (iKmin == iKmax) name << "_iK_" << iKmin;
     else name << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
-    if (kBT > 0.0) name << "_kBT_" << kBT;
+    if (kBT > 0.0) name << "_kBT_" << setprecision(16) << kBT;
     if (whichDSF == 'q') name << "_L2_" << L2;
 
     return;
@@ -67,11 +67,11 @@ namespace ABACUS {
     else if (whichDSF == 'C') name << "BECoverlap";
     else ABACUSerror("Option not implemented in Data_File_Name");
 
-    name << "_c_" << State.c_int << "_L_" << State.L << "_N_" << State.N;
+    name << "_c_" << setprecision(16) << State.c_int << "_L_" << State.L << "_N_" << State.N;
     if (defaultScanStatename == "") name << "_" << State.label;
     else name << "_" << defaultScanStatename;
     if (iKmin == iKmax) name << "_iK_" << iKmin;  else name << "_iKmin_" << iKmin << "_iKmax_" << iKmax;
-    if (kBT > 0.0) name << "_kBT_" << kBT;
+    if (kBT > 0.0) name << "_kBT_" << setprecision(16) << kBT;
     if (whichDSF == 'q') name << "_L2_" << RefScanState.L;
 
     return;
@@ -97,13 +97,13 @@ namespace ABACUS {
       ABACUSerror("Option not implemented in Data_File_Name");
     }
 
-    name << "_D_" << Delta << "_N_" << N << "_M_";
+    name << "_D_" << setprecision(16) << Delta << "_N_" << N << "_M_";
     for (int i = 0; i < int(log10(DP(N/2))) - int(log10(DP(M))); ++i) name << "0";
     name << M;
     if (defaultScanStatename == "") name << "_" << M << "_0_"; // simulates label of ground state
     else name << "_" << defaultScanStatename;
 
-    if (kBT > 0.0) name << "_kBT_" << kBT;
+    if (kBT > 0.0) name << "_kBT_" << setprecision(16) << kBT;
     if (whichDSF == 'q') name << "_N2_" << N2;
 
     return;
@@ -126,12 +126,12 @@ namespace ABACUS {
       ABACUSerror("Option not implemented in Data_File_Name");
     }
 
-    name << "_D_" << State.chain.Delta << "_N_" << State.chain.Nsites << "_M_";
+    name << "_D_" << setprecision(16) << State.chain.Delta << "_N_" << State.chain.Nsites << "_M_";
     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 (defaultScanStatename == "") name << "_" << State.label;
     else name << "_" << defaultScanStatename;
-    if (kBT > 0.0) name << "_kBT_" << kBT;
+    if (kBT > 0.0) name << "_kBT_" << setprecision(16) << kBT;
     if (whichDSF == 'q') name << "_N2_" << RefScanState.chain.Nsites;
 
     return;