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post QMC py

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This commit is contained in:
Abdallah Ammar 2021-07-31 14:07:03 +02:00
parent 3d4d3824f9
commit 7a031b3356
9 changed files with 1124 additions and 0 deletions
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174
devel/dmc_dress/dress_SVD.py Executable file
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#!/usr/bin/env python
import numpy as np
import subprocess
import sys, os
import time
from datetime import datetime
QP_PATH=os.environ["QP_ROOT"]+"/external/ezfio/Python/"
sys.path.insert(0,QP_PATH)
from ezfio import ezfio
#____________________________________________________________________________________
#
def get_energy():
energy_buffer = subprocess.check_output(
['qmcchem', 'result', '-e', 'e_loc', EZFIO_file]
, encoding='UTF-8')
if energy_buffer.strip() != "":
energy_buffer = energy_buffer.splitlines()[-1]
_, energy, error = [float(x) for x in energy_buffer.split()]
return energy, error
else:
return None, None
#____________________________________________________________________________________
#____________________________________________________________________________________
#
def read_scalar(scalar):
scal_txt = scalar + ' : '
beg_read = results.find(scal_txt) + len(scal_txt)
scal_buf = results[beg_read:beg_read+100].split('\n')[0].split()
scal_val , scal_err = float( scal_buf[0] ) , float( scal_buf[2] )
return(scal_val,scal_err)
#____________________________________________________________________________________
#____________________________________________________________________________________
#
def read_ci_dress_svd():
Ci_dress_svd_val = np.zeros((n_svd))
Ci_dress_svd_err = np.zeros((n_svd))
beg_read = results.find('Ci_dress_svd : [ ') + len( 'Ci_dress_svd : [ ' )
end_read = len(results)
vect_buf = results[beg_read:end_read]
vect_buf = vect_buf.split( '\n' )
for iline in range(1, n_svd+1):
line = vect_buf[iline].split()
# check
indc = int( line[0] )
if( indc != iline ):
print(' Error in reading Ci_dress_svd')
print(' indc = {}'.format(indc) )
print(' iline = {}'.format(iline) )
break
else:
Ci_dress_svd_val[indc-1] = float( line[2] )
Ci_dress_svd_err[indc-1] = float( line[4] )
# !!!
# !!!
# !!!
return(Ci_dress_svd_val,Ci_dress_svd_err)
#____________________________________________________________________________________
#____________________________________________________________________________________
#
def get_ci_dress():
U_svd = np.array(ezfio.get_spindeterminants_psi_svd_alpha())
V_svd = np.array(ezfio.get_spindeterminants_psi_svd_beta())
U_svd = U_svd[0,:,:].T
V_svd = V_svd[0,:,:].T
ci_dress_mat_val = np.dot(U_svd,np.dot(np.diagflat(Ci_dress_svd_val),V_svd.T))
ci_dress_mat_err = np.dot(U_svd,np.dot(np.diagflat(Ci_dress_svd_err),V_svd.T))
print(ci_dress_mat_val.shape)
n_det = ezfio.get_spindeterminants_n_det()
i_row = np.array(ezfio.get_spindeterminants_psi_coef_matrix_rows())
j_col = np.array(ezfio.get_spindeterminants_psi_coef_matrix_columns())
Ci_dress_val = np.zeros((n_det))
Ci_dress_err = np.zeros((n_det))
for k in range(n_det):
i = i_row[k] - 1
j = j_col[k] - 1
Ci_dress_val[k] = ci_dress_mat_val[i,j]
Ci_dress_err[k] = ci_dress_mat_err[i,j]
Ci_dress_val = Ci_dress_val / psi_norm
Ci_dress_err = Ci_dress_err / psi_norm
return(Ci_dress_val,Ci_dress_err)
#____________________________________________________________________________________
#____________________________________________________________________________________
#
def save_to_file(v_val,v_err, name_f):
with open(name_f, 'a') as ff:
for i in range(len(v_val)):
ff.write(' {} {} {}\n'.format(i, v_val[i], v_err[i]))
#____________________________________________________________________________________
if __name__ == '__main__':
t0 = time.time()
# _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
#
#EZFIO_file = sys.argv[1]
EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_dress"
# _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
ezfio.set_file(EZFIO_file)
n_svd = ezfio.get_spindeterminants_n_svd_coefs()
print(" ")
print(" Today's date:", datetime.now() )
print(" EZFIO file = {}".format(EZFIO_file))
print(" n_svd = {}\n".format(n_svd) )
t_read = time.time()
print(' getting QMCCHEM results from {}'.format(EZFIO_file) )
results = subprocess.check_output(['qmcchem', 'result', EZFIO_file], encoding='UTF-8')
print(' getting results after {} minutes \n'.format( (time.time()-t_read)/60. ))
# read QMC results
E_loc, ErrE_loc = get_energy()
print(' E_loc = {} +/- {}'.format(E_loc, ErrE_loc))
print(' {} <= E_loc <= {}\n'.format(E_loc-ErrE_loc,E_loc+ErrE_loc))
E_loc_qmcvar, ErrE_loc_qmcvar = read_scalar('E_loc_qmcvar')
print(' E_loc_qmcvar = {} +/- {} \n'.format(E_loc_qmcvar,ErrE_loc_qmcvar))
psi_norm, Errpsi_norm = read_scalar('Psi_norm')
print(' psi_norm = {} +/- {}\n'.format(psi_norm,Errpsi_norm))
psi_norm_qmcvar, Errpsi_norm_qmcvar = read_scalar('Psi_norm_qmcvar')
print(' Psi_norm_qmcvar = {} +/- {} \n'.format(psi_norm_qmcvar, Errpsi_norm_qmcvar))
Ci_dress_svd_val, Ci_dress_svd_err = read_ci_dress_svd()
save_to_file(Ci_dress_svd_val,Ci_dress_svd_err, 'ci_dress_svd.txt')
Ci_dress_val, Ci_dress_err = get_ci_dress()
save_to_file(Ci_dress_val,Ci_dress_err, 'ci_dress.txt')
#ezfio.set_dmc_dress_dmc_delta_h(Ci_dress_val)
print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
# !!!
# !!!

24
devel/svdwf/SVD.slurm Normal file
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#!/bin/bash
#
#SBATCH --job-name=SLURM_h2o_631g_SVD
#SBATCH --output=SLURM_h2o_631g_SVD.out
#
#SBATCH --mail-type=ALL
#SBATCH --mail-user=aammar@irsamc.ups-tlse.fr
#
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 4
#SBATCH -t 0:10:00
##SBATCH --exclusive
#
#
srun hostname
echo "Running on `hostname`"
#
echo "Kicking off $SLURM_NPROCS compute servers on $SLURM_NNODES nodes"
echo "Nodes are\n `scontrol show hostname`"
#
~/qp2/bin/qpsh
qp_run Evar_TruncSVD h2o_631g >> h2o_631g_SVD.out
#

261
devel/svdwf/cr2_work/LOBD_VMC.py Normal file
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# !!!
import sys, os
QMCCHEM_PATH=os.environ["QMCCHEM_PATH"]
sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/")
from ezfio import ezfio
from math import sqrt
from datetime import datetime
import time
import numpy as np
import subprocess
from scipy.linalg import eig, eigh
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_energy():
buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'e_loc', EZFIO_file], encoding='UTF-8')
if buffer.strip() != "":
buffer = buffer.splitlines()[-1]
_, energy, error = [float(x) for x in buffer.split()]
return energy, error
else:
return None, None
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_Ci_h_matrix_svd():
Ci_h_matrix_svd = np.zeros( (n_svd,n_svd) )
SErr_H = np.zeros( (n_svd,n_svd) )
beg_Ci_h_matrix_svd = results.find('Ci_h_matrix_svd : [ ') + len( 'Ci_h_matrix_svd : [ ' )
end_Ci_h_matrix_svd = len(results)
Ci_h_matrix_svd_buf = results[beg_Ci_h_matrix_svd:end_Ci_h_matrix_svd]
Ci_h_matrix_svd_buf = Ci_h_matrix_svd_buf.split( '\n' )
for iline in range(1, n_svd**2+1):
line = Ci_h_matrix_svd_buf[iline].split()
indc = int( line[0] )
errS = float( line[4] )
if( indc != iline ):
print(' Error in reading Ci_h_matrix_svd')
print(' indc = {}'.format(indc) )
print(' iline = {}'.format(iline) )
break
else:
irow = indc % n_svd
icol = indc // n_svd
if( irow!=0 ):
Ci_h_matrix_svd[irow-1][icol] = float( line[2] )
SErr_H [irow-1][icol] = float( line[4] )
#ci_tmp = Ci_h_matrix_svd[irow-1][icol]
#er_tmp = SErr_H [irow-1][icol]
#if(ci_tmp>0):
# Ci_h_matrix_svd[irow-1][icol] = max(0 , ci_tmp - er_tmp)
#else:
# Ci_h_matrix_svd[irow-1][icol] = min(0 , ci_tmp + er_tmp)
else:
Ci_h_matrix_svd[n_svd-1][icol-1] = float( line[2] )
SErr_H [n_svd-1][icol-1] = float( line[4] )
#ci_tmp = Ci_h_matrix_svd[n_svd-1][icol-1]
#er_tmp = SErr_H [n_svd-1][icol-1]
#if(ci_tmp>0):
# Ci_h_matrix_svd[n_svd-1][icol-1] = max(0 , ci_tmp - er_tmp)
#else:
# Ci_h_matrix_svd[n_svd-1][icol-1] = min(0 , ci_tmp + er_tmp)
return(Ci_h_matrix_svd,SErr_H)
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_Ci_overlap_matrix_svd():
Ci_overlap_matrix_svd = np.zeros( (n_svd,n_svd) )
SErr_O = np.zeros( (n_svd,n_svd) )
beg_Ci_overlap_matrix_svd = results.find('Ci_overlap_matrix_svd : [ ') + len( 'Ci_overlap_matrix_svd : [ ' )
end_Ci_overlap_matrix_svd = len(results)
Ci_overlap_matrix_svd_buf = results[beg_Ci_overlap_matrix_svd:end_Ci_overlap_matrix_svd]
Ci_overlap_matrix_svd_buf = Ci_overlap_matrix_svd_buf.split( '\n' )
for iline in range(1, n_svd**2+1):
line = Ci_overlap_matrix_svd_buf[iline].split()
indc = int( line[0] )
errS = float( line[4] )
if( indc != iline ):
print(' Error in reading Ci_overlap_matrix_svd')
print(' indc = {}'.format(indc))
print(' iline = {}'.format(iline))
break
else:
irow = indc % n_svd
icol = indc // n_svd
if( irow!=0 ):
Ci_overlap_matrix_svd[irow-1][icol] = float( line[2] )
SErr_O [irow-1][icol] = float( line[4] )
#ci_tmp = Ci_overlap_matrix_svd[irow-1][icol]
#er_tmp = SErr_O [irow-1][icol]
#if(ci_tmp>0):
# Ci_overlap_matrix_svd[irow-1][icol] = max(0 , ci_tmp - er_tmp)
#else:
# Ci_overlap_matrix_svd[irow-1][icol] = min(0 , ci_tmp + er_tmp)
else:
Ci_overlap_matrix_svd[n_svd-1][icol-1] = float( line[2] )
SErr_O [n_svd-1][icol-1] = float( line[4] )
#ci_tmp = Ci_overlap_matrix_svd[n_svd-1][icol-1]
#er_tmp = SErr_O [n_svd-1][icol-1]
#if(ci_tmp>0):
# Ci_overlap_matrix_svd[n_svd-1][icol-1] = max(0 , ci_tmp - er_tmp)
#else:
# Ci_overlap_matrix_svd[n_svd-1][icol-1] = min(0 , ci_tmp + er_tmp)
# !!!
# !!!
# !!!
return(Ci_overlap_matrix_svd,SErr_O)
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def check_symmetric(a, tol=1e-3):
return np.all(np.abs(a-a.T) < tol)
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_Esvd():
# read CI_SVD matrices
Ci_h_matrix_svd , SErr_H = get_Ci_h_matrix_svd()
Ci_overlap_matrix_svd, SErr_O = get_Ci_overlap_matrix_svd()
#print( 'Ci_h_matrix_svd is symmetric ? {}' .format(check_symmetric(Ci_h_matrix_svd)) )
#print( 'Ci_overlap_matrix_svd is symmetric ? {}' .format(check_symmetric(Ci_overlap_matrix_svd)) )
if( save_SVD_QMCmat ):
with open('SVD_QMCmat.txt', 'a') as ff:
for i in range(n_svd):
for j in range(n_svd):
ff.write('{} {} {} {} {} {} \n'.format(i,j
, Ci_h_matrix_svd[i,j] , SErr_H[i,j]
, Ci_overlap_matrix_svd[i,j] , SErr_O[i,j] ))
# symmetrise and diagonalise
aa = Ci_h_matrix_svd
aa = 0.5*( aa + aa.T )
bb = Ci_overlap_matrix_svd
eigvals_svd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True,
check_finite=True, homogeneous_eigvals=False)
#print( eigvals_svd + E_toadd )
recouvre_svd = np.abs(psi_svd_coeff @ vr)
ind_gssvd = np.argmax(recouvre_svd)
E_svd = eigvals_svd[ind_gssvd] + E_toadd
return( E_svd, vr[:,ind_gssvd] )
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
if __name__ == '__main__':
t0 = time.time()
# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
#EZFIO_file = "Cr2_TSVD30"
#EZFIO_file = "Cr2_TSVD100"
#EZFIO_file = "Cr2_TSVD200"
#EZFIO_file = "Cr2_TSVD924_0"
#EZFIO_file = "Cr2_TSVD924_1"
#EZFIO_file = "Cr2_TSVD924_2"
#EZFIO_file = "Cr2_TSVD30_it1"
#EZFIO_file = "Cr2_TSVD100_it1"
#EZFIO_file = "Cr2_TSVD200_it1"
#EZFIO_file = "Cr2_TSVD924_0_it1"
#EZFIO_file = "Cr2_TSVD924_1_it1"
EZFIO_file = "Cr2_TSVD924_2_it1"
#EZFIO_file = "Cr2_TSVD200_minmaxit1"
#EZFIO_file = "Cr2_TSVD30_it2"
E_toadd = 64.8242130309350
# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
ezfio.set_file(EZFIO_file)
n_svd = ezfio.get_spindeterminants_n_svd_coefs()
psi_svd_coeff = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
print(" ")
print(" Today's date:", datetime.now() )
print(" EZFIO file = {}".format(EZFIO_file))
print(" n_svd = {}\n".format(n_svd) )
t_read = time.time()
print(' getting QMCCHEM results from {}'.format(EZFIO_file) )
results = subprocess.check_output(['qmcchem', 'result', EZFIO_file], encoding='UTF-8')
print(' getting results after {} minutes \n'.format( (time.time()-t_read)/60. ))
if( len(results)<100):
print(' result is empty \n')
exit()
Eloc, ErrEloc = get_energy()
print(' Eloc = {} +/- {}'.format(Eloc, ErrEloc))
print(' {} <= Eloc <= {}'.format(Eloc-ErrEloc,Eloc+ErrEloc))
#print(' initial svd coeff = {}\n'.format(psi_svd_coeff))
save_SVD_QMCmat = True
#save_SVD_QMCmat = False
print('')
E_svd, sigma_svd = get_Esvd()
print(' svd enegry = {}'.format(E_svd) )
sigma_svd = sigma_svd * np.sign(sigma_svd[0])
#print(' svd coeff = {}'.format(sigma_svd))
print('')
# ___________________________________________________________________________
# ___________________________________________________________________________
#
save_to_EZFIO = 'svd_QMC'
#save_to_EZFIO = ''
if( save_to_EZFIO == 'svd_QMC' ):
ezfio.set_spindeterminants_psi_svd_coefs( sigma_svd )
direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
print(' {} is modified'.format(direc_svdcoeff) )
else:
print(' exit with no modifications in {} EZFIO'.format(EZFIO_file))
# ___________________________________________________________________________
# ___________________________________________________________________________
#
print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
# !!!
# !!!
~

225
devel/svdwf/cr2_work/LOBD_compactVMC.py Normal file
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# !!!
import sys, os
QMCCHEM_PATH=os.environ["QMCCHEM_PATH"]
sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/")
from ezfio import ezfio
from math import sqrt
from datetime import datetime
import time
import numpy as np
import subprocess
from scipy.linalg import eig, eigh
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_energy():
buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'e_loc', EZFIO_file], encoding='UTF-8')
if buffer.strip() != "":
buffer = buffer.splitlines()[-1]
_, energy, error = [float(x) for x in buffer.split()]
return energy, error
else:
return None, None
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_Ci_h_matrix_modifsvd():
Ci_h_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
SErr_H = np.zeros( (n_modifsvd,n_modifsvd) )
beg_Ci_h_matrix_modifsvd = results.find('Ci_h_matrix_modifsvd : [ ') + len( 'Ci_h_matrix_modifsvd : [ ' )
end_Ci_h_matrix_modifsvd = len(results)
Ci_h_matrix_modifsvd_buf = results[beg_Ci_h_matrix_modifsvd:end_Ci_h_matrix_modifsvd]
Ci_h_matrix_modifsvd_buf = Ci_h_matrix_modifsvd_buf.split( '\n' )
for iline in range(1, n_modifsvd**2+1):
line = Ci_h_matrix_modifsvd_buf[iline].split()
indc = int( line[0] )
errS = float( line[4] )
if( indc != iline ):
print(' Error in reading Ci_h_matrix_modifsvd')
print(' indc = {}'.format(indc) )
print(' iline = {}'.format(iline) )
break
else:
irow = indc % n_modifsvd
icol = indc // n_modifsvd
if( irow!=0 ):
Ci_h_matrix_modifsvd[irow-1][icol] = float( line[2] )
SErr_H [irow-1][icol] = float( line[4] )
else:
Ci_h_matrix_modifsvd[n_modifsvd-1][icol-1] = float( line[2] )
SErr_H [n_modifsvd-1][icol-1] = float( line[4] )
# !!!
# !!!
return(Ci_h_matrix_modifsvd,SErr_H)
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_Ci_overlap_matrix_modifsvd():
Ci_overlap_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
SErr_O = np.zeros( (n_modifsvd,n_modifsvd) )
beg_Ci_overlap_matrix_modifsvd = results.find('Ci_overlap_matrix_modifsvd : [ ') + len( 'Ci_overlap_matrix_modifsvd : [ ' )
end_Ci_overlap_matrix_modifsvd = len(results)
Ci_overlap_matrix_modifsvd_buf = results[beg_Ci_overlap_matrix_modifsvd:end_Ci_overlap_matrix_modifsvd]
Ci_overlap_matrix_modifsvd_buf = Ci_overlap_matrix_modifsvd_buf.split( '\n' )
for iline in range(1, n_modifsvd**2+1):
line = Ci_overlap_matrix_modifsvd_buf[iline].split()
indc = int( line[0] )
errS = float( line[4] )
if( indc != iline ):
print(' Error in reading Ci_overlap_matrix_modifsvd')
print(' indc = {}'.format(indc))
print(' iline = {}'.format(iline))
break
else:
irow = indc % n_modifsvd
icol = indc // n_modifsvd
if( irow!=0 ):
Ci_overlap_matrix_modifsvd[irow-1][icol] = float( line[2] )
SErr_O [irow-1][icol] = float( line[4] )
else:
Ci_overlap_matrix_modifsvd[n_modifsvd-1][icol-1] = float( line[2] )
SErr_O [n_modifsvd-1][icol-1] = float( line[4] )
return(Ci_overlap_matrix_modifsvd,SErr_O)
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def check_symmetric(a, tol=1e-3):
return np.all(np.abs(a-a.T) < tol)
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_Esvd():
Ci_h_matrix_modifsvd , SErr_H = get_Ci_h_matrix_modifsvd()
Ci_overlap_matrix_modifsvd, SErr_O = get_Ci_overlap_matrix_modifsvd()
if( save_compactSVD_QMCmat ):
with open('compactSVD_QMCmat.txt', 'a') as ff:
for i in range(n_modifsvd):
for j in range(n_modifsvd):
ff.write('{} {} {} {} {} {} \n'.format(i,j
, Ci_h_matrix_modifsvd[i,j] , SErr_H[i,j]
, Ci_overlap_matrix_modifsvd[i,j] , SErr_O[i,j] ))
# symmetrise and diagonalise
aa = Ci_h_matrix_modifsvd
aa = 0.5*( aa + aa.T )
bb = Ci_overlap_matrix_modifsvd
eigvals_modifsvd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True,
check_finite=True, homogeneous_eigvals=False)
psi_tmp = psi_svd_coefs[0,0:n_modifsvd]
recouvre_modifsvd = np.abs(psi_tmp @ vr)
ind_gssvd = np.argmax(recouvre_modifsvd)
E_modifsvd = eigvals_modifsvd[ind_gssvd] + E_toadd
return( E_modifsvd, vr[:,ind_gssvd] )
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
if __name__ == '__main__':
t0 = time.time()
# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
#EZFIO_file = "Cr2_compactSVD30"
EZFIO_file = "Cr2_compactSVD30_it1"
E_toadd = 64.8242130309350
# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
ezfio.set_file(EZFIO_file)
n_svd = ezfio.get_spindeterminants_n_svd_coefs()
n_modifsvd = ezfio.get_spindeterminants_n_modifsvd_coefs()
psi_svd_coefs = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
print(" ")
print(" Today's date:", datetime.now() )
print(" EZFIO file = {}".format(EZFIO_file))
print(" n_svd = {}".format(n_svd) )
print(" n_modifsvd = {}\n".format(n_modifsvd) )
t_read = time.time()
print(' getting QMCCHEM results from {}'.format(EZFIO_file) )
results = subprocess.check_output(['qmcchem', 'result', EZFIO_file], encoding='UTF-8')
print(' getting results after {} minutes \n'.format( (time.time()-t_read)/60. ))
if( len(results)<100):
print(' result is empty \n')
exit()
Eloc, ErrEloc = get_energy()
print(' Eloc = {} +/- {}'.format(Eloc, ErrEloc))
print(' {} <= Eloc <= {}'.format(Eloc-ErrEloc,Eloc+ErrEloc))
#print(' initial svd coeff = {}\n'.format(psi_svd_coefs))
save_compactSVD_QMCmat = True
print('')
E_compactsvd, sigma_compactsvd = get_Esvd()
print(' compact svd enegry = {}'.format(E_compactsvd) )
sigma_compactsvd = sigma_compactsvd * np.sign(sigma_compactsvd[0])
print(' compact svd coeff = {}\n'.format(sigma_compactsvd))
#print(' compact svd factor = {}\n'.format(sigma_compactsvd[n_modifsvd-1]))
# ___________________________________________________________________________
# ___________________________________________________________________________
#
#save_to_EZFIO = 'compactsvd_QMC'
save_to_EZFIO = ''
if( save_to_EZFIO == 'compactsvd_QMC' ):
ezfio_sigma_svd = np.zeros((n_svd))
for i in range(n_modifsvd-1):
ezfio_sigma_svd[i] = sigma_compactsvd[i]
for i in range(n_modifsvd-1, n_svd):
ezfio_sigma_svd[i] = psi_svd_coefs[0,i] * sigma_compactsvd[n_modifsvd-1]
#print(' new svd coeff = {}\n'.format(ezfio_sigma_svd))
ezfio.set_spindeterminants_psi_svd_coefs( ezfio_sigma_svd )
direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
print(' {} is modified'.format(direc_svdcoeff) )
else:
print(' no modifications has been done in {}'.format(EZFIO_file))
# ___________________________________________________________________________
# ___________________________________________________________________________
print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
# !!!
# !!!
~
~

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# !!!
import sys, os
QMCCHEM_PATH=os.environ["QMCCHEM_PATH"]
sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/")
from ezfio import ezfio
from math import sqrt
from datetime import datetime
import time
import numpy as np
import subprocess
from scipy.linalg import eig, eigh
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_energy():
buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'e_loc', EZFIO_file], encoding='UTF-8')
if buffer.strip() != "":
buffer = buffer.splitlines()[-1]
_, energy, error = [float(x) for x in buffer.split()]
return energy, error
else:
return None, None
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_Ci_h_matrix_svd():
Ci_h_matrix_svd = np.zeros( (n_svd,n_svd) )
SErr_H = np.zeros( (n_svd,n_svd) )
f = open(VMCmat_file, 'r')
Lines = f.readlines()
for line in Lines:
line = line.split()
ii = int ( line[0] )
jj = int ( line[1] )
Ci_h_matrix_svd[ii][jj] = float( line[2] )
SErr_H [ii][jj] = float( line[3] )
return(Ci_h_matrix_svd,SErr_H)
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_Ci_overlap_matrix_svd():
Ci_overlap_matrix_svd = np.zeros( (n_svd,n_svd) )
SErr_O = np.zeros( (n_svd,n_svd) )
f = open(VMCmat_file, 'r')
Lines = f.readlines()
for line in Lines:
line = line.split()
ii = int ( line[0] )
jj = int ( line[1] )
Ci_overlap_matrix_svd[ii][jj] = float( line[4] )
SErr_O [ii][jj] = float( line[5] )
return(Ci_overlap_matrix_svd,SErr_O)
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def check_symmetric(a, tol=1e-3):
return np.all(np.abs(a-a.T) < tol)
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_Esvd():
# read CI_SVD matrices
Ci_h_matrix_svd , SErr_H = get_Ci_h_matrix_svd()
Ci_overlap_matrix_svd, SErr_O = get_Ci_overlap_matrix_svd()
#print( 'Ci_h_matrix_svd is symmetric ? {}' .format(check_symmetric(Ci_h_matrix_svd)) )
#print( 'Ci_overlap_matrix_svd is symmetric ? {}' .format(check_symmetric(Ci_overlap_matrix_svd)) )
# symmetrise and diagonalise
aa = Ci_h_matrix_svd
aa = 0.5*( aa + aa.T )
bb = Ci_overlap_matrix_svd
eigvals_svd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True,
check_finite=True, homogeneous_eigvals=False)
#print( eigvals_svd + E_toadd )
recouvre_svd = np.abs(psi_svd_coeff @ vr)
ind_gssvd = np.argmax(recouvre_svd)
E_svd = eigvals_svd[ind_gssvd] + E_toadd
return( E_svd, vr[:,ind_gssvd] )
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
if __name__ == '__main__':
t0 = time.time()
# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
#EZFIO_file = "Cr2_TSVD30"
#EZFIO_file = "Cr2_TSVD100"
#EZFIO_file = "Cr2_TSVD200"
#EZFIO_file = "Cr2_TSVD924"
#EZFIO_file = "Cr2_TSVD924_1"
#EZFIO_file = "Cr2_TSVD30_it1"
#EZFIO_file = "Cr2_TSVD100_it1"
#EZFIO_file = "Cr2_TSVD200_it1"
EZFIO_file = "Cr2_TSVD924_1_it1"
#EZFIO_file = "Cr2_TSVD200_minmaxit1"
#EZFIO_file = "Cr2_TSVD30_it2"
E_toadd = 64.8242130309350
# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
ezfio.set_file(EZFIO_file)
n_svd = ezfio.get_spindeterminants_n_svd_coefs()
psi_svd_coeff = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
print(" ")
print(" Today's date:", datetime.now() )
print(" EZFIO file = {}".format(EZFIO_file))
print(" n_svd = {}\n".format(n_svd) )
#VMCmat_list = [ 'SVD_QMCmat_FSVD_2b.txt' , 'SVD_QMCmat_FSVD_3b.txt' , 'SVD_QMCmat_FSVD_0.txt' ]
#VMCmat_list = [ 'SVD_QMCmat_FSVD_2b_1.txt', 'SVD_QMCmat_FSVD_3b_1.txt'
# , 'SVD_QMCmat_FSVD_4b_1.txt', 'SVD_QMCmat_FSVD_5b_1.txt'
# , 'SVD_QMCmat_FSVD_1.txt' ]
#for VMCmat_file in VMCmat_list:
# print(" SVD matrices file = {}".format(VMCmat_file))
# E_svd, sigma_svd = get_Esvd()
# print(' svd enegry = {} \n'.format(E_svd) )
VMCmat_file = 'SVD_QMCmat_FSVD_4b_1.txt'
print(" SVD matrices file = {}".format(VMCmat_file))
E_svd, sigma_svd = get_Esvd()
sigma_svd = sigma_svd * np.sign(sigma_svd[0])
print(' svd coeff = {}'.format(sigma_svd))
# ___________________________________________________________________________
# ___________________________________________________________________________
#
#save_to_EZFIO = 'svd_QMC'
save_to_EZFIO = ''
if( save_to_EZFIO == 'svd_QMC' ):
ezfio.set_spindeterminants_psi_svd_coefs( sigma_svd )
direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
print(' {} is modified'.format(direc_svdcoeff) )
else:
pass
# ___________________________________________________________________________
# ___________________________________________________________________________
print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
# !!!
# !!!
~

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# !!!
import sys, os
QMCCHEM_PATH=os.environ["QMCCHEM_PATH"]
sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/")
from ezfio import ezfio
from math import sqrt
from datetime import datetime
import time
import numpy as np
import subprocess
from scipy.linalg import eig, eigh
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_energy():
buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'e_loc', EZFIO_file], encoding='UTF-8')
if buffer.strip() != "":
buffer = buffer.splitlines()[-1]
_, energy, error = [float(x) for x in buffer.split()]
return energy, error
else:
return None, None
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_Ci_h_matrix_modifsvd():
Ci_h_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
SErr_H = np.zeros( (n_modifsvd,n_modifsvd) )
f = open(compactVMCmat_file, 'r')
Lines = f.readlines()
for line in Lines:
line = line.split()
ii = int ( line[0] )
jj = int ( line[1] )
Ci_h_matrix_modifsvd[ii][jj] = float( line[2] )
SErr_H [ii][jj] = float( line[3] )
return(Ci_h_matrix_modifsvd,SErr_H)
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_Ci_overlap_matrix_modifsvd():
Ci_overlap_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
SErr_O = np.zeros( (n_modifsvd,n_modifsvd) )
f = open(compactVMCmat_file, 'r')
Lines = f.readlines()
for line in Lines:
line = line.split()
ii = int ( line[0] )
jj = int ( line[1] )
Ci_overlap_matrix_modifsvd[ii][jj] = float( line[4] )
SErr_O [ii][jj] = float( line[5] )
return(Ci_overlap_matrix_modifsvd,SErr_O)
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def check_symmetric(a, tol=1e-3):
return np.all(np.abs(a-a.T) < tol)
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
def get_Esvd():
Ci_h_matrix_modifsvd , SErr_H = get_Ci_h_matrix_modifsvd()
Ci_overlap_matrix_modifsvd, SErr_O = get_Ci_overlap_matrix_modifsvd()
# symmetrise and diagonalise
aa = Ci_h_matrix_modifsvd
aa = 0.5*( aa + aa.T )
bb = Ci_overlap_matrix_modifsvd
eigvals_modifsvd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True,
check_finite=True, homogeneous_eigvals=False)
psi_tmp = psi_svd_coefs[0,0:n_modifsvd]
recouvre_modifsvd = np.abs(psi_tmp @ vr)
ind_gssvd = np.argmax(recouvre_modifsvd)
E_modifsvd = eigvals_modifsvd[ind_gssvd] + E_toadd
return( E_modifsvd, vr[:,ind_gssvd] )
# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
if __name__ == '__main__':
t0 = time.time()
# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
#EZFIO_file = "Cr2_compactSVD30"
#EZFIO_file = "Cr2_compactSVD30_it1"
EZFIO_file = "Cr2_compactSVD30_it1_1"
E_toadd = 64.8242130309350
# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
ezfio.set_file(EZFIO_file)
n_svd = ezfio.get_spindeterminants_n_svd_coefs()
n_modifsvd = ezfio.get_spindeterminants_n_modifsvd_coefs()
psi_svd_coefs = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
print(" ")
print(" Today's date:", datetime.now() )
print(" EZFIO file = {}".format(EZFIO_file))
print(" n_svd = {}".format(n_svd) )
print(" n_modifsvd = {}\n".format(n_modifsvd) )
#print(' initial svd coeff = {}\n'.format(psi_svd_coefs))
compactVMCmat_list = [ 'compactSVD_QMCmat_1.txt' , 'compactSVD_QMCmat_2.txt' ]
for compactVMCmat_file in compactVMCmat_list:
print(" compactSVD matrices file = {}".format(compactVMCmat_file))
E_compactsvd, sigma_compactsvd = get_Esvd()
print(' compact svd enegry = {}'.format(E_compactsvd) )
print('')
compactVMCmat_file = 'compactSVD_QMCmat_1.txt'
print(" compactSVD matrices file = {}".format(compactVMCmat_file))
E_compactsvd, sigma_compactsvd = get_Esvd()
sigma_compactsvd = sigma_compactsvd * np.sign(sigma_compactsvd[0])
print(' compact svd enegry = {}'.format(E_compactsvd) )
print(' compact svd coeff = {}\n'.format(sigma_compactsvd))
print(' compact svd factor = {}\n'.format(sigma_compactsvd[n_modifsvd-1]))
# ___________________________________________________________________________
# ___________________________________________________________________________
#
#save_to_EZFIO = 'compactsvd_QMC'
save_to_EZFIO = ''
if( save_to_EZFIO == 'compactsvd_QMC' ):
ezfio_sigma_svd = np.zeros((n_svd))
for i in range(n_modifsvd-1):
ezfio_sigma_svd[i] = sigma_compactsvd[i]
for i in range(n_modifsvd-1, n_svd):
ezfio_sigma_svd[i] = psi_svd_coefs[0,i] * sigma_compactsvd[n_modifsvd-1]
#print(' new svd coeff = {}\n'.format(ezfio_sigma_svd))
ezfio.set_spindeterminants_psi_svd_coefs( ezfio_sigma_svd )
direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
print(' {} is modified'.format(direc_svdcoeff) )
else:
print(' no modifications has been done in {}'.format(EZFIO_file))
# ___________________________________________________________________________
# ___________________________________________________________________________
print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
# !!!
# !!!
~

31
devel/svdwf/qmcchemRun.slurm Normal file
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#!/bin/bash
#
#SBATCH --job-name=QMC_n20_2h2
#SBATCH --output=%x_%j.out
#
#SBATCH --mail-type=ALL
#SBATCH --mail-user=aammar@irsamc.ups-tlse.fr
#
#SBATCH -N 1
#SBATCH -n 32
#SBATCH -c 1
#SBATCH -t 24:00:00
#SBATCH -p xeonv4
#SBATCH --exclusive
#
#
#
srun hostname
echo "Running on `hostname`"
#
echo "Kicking off $SLURM_NPROCS compute servers on $SLURM_NNODES nodes"
echo "Nodes are\n `scontrol show hostname`"
#
source ~/qmcchem/qmcchemrc
#
##qmcchem edit -c -j None -l 10 -t 120 h2o_631g >> qmcchem_h2o_631g.out
#qmcchem edit -c -j None -l 600 -t 10000 h2o_631g >> qmcchem_h2o_631g.out
#qmcchem run h2o_631g_frez_Jopt_nsvd10_iter2postsvd >> qmcchem_h2o_631g_frez_Jopt_nsvd10_iter2postsvd.out
#
qmcchem run 2h2_work/2h2_cisd_nsvd20 >> QMC_2h2_nsvd20.out
#

35
devel/svdwf/qpRun.slurm Normal file
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@ -0,0 +1,35 @@
#!/bin/bash
#
##SBATCH --job-name=buildpsi_h2o_pv
#SBATCH --job-name=diag_f2
#SBATCH --output=%x_%j.out
#SBATCH --mail-type=ALL
#SBATCH --mail-user=aammar@irsamc.ups-tlse.fr
#
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 32
##SBATCH -c 1
#SBATCH -t 72:00:00
#SBATCH -p xeonv2
#SBATCH --exclusive
#
srun hostname
echo "Running on `hostname`"
echo "Kicking off $SLURM_NPROCS compute servers on $SLURM_NNODES nodes"
echo "Nodes are\n `scontrol show hostname`"
#
#qp create_ezfio -b 6-31g h2o.xyz -o h2o_631g
#qp create_ezfio -p bfd -b cc-pvdz_ecp_bfd h2o.xyz -o h2o_pseudo
#
~/qp2/bin/qpsh
#
#qp_run scf h2o_631g >> scf_h2o_631g.out
#qp_run cisd h2o_631g >> cisd_h2o_631g.out
#
#qp_run buildpsi_postsvd_pv h2o_work/h2o_631g_frez_cisd >> buildpsi_postsvd_h2o_631g_frez_cisd.dat
#
#qp_run diag_H_npostsvd h2o_work/h2o_631g_frez_fci >> diag_H_npostsvd.dat
qp_run diag_H_npostsvd_pv f2_work/f2_cisd >> diag_H_npostsvd_pv_f2.dat
#qp_run diag_H_npostsvd_pv h2o_work/h2o_631g_frez_cisd >> diag_H_npostsvd_pv_h2o.dat
#

26
devel/svdwf/run_py.slurm Normal file
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#!/bin/bash
#SBATCH --job-name=RSVD
#SBATCH --output=%x_%j.out
#
#SBATCH --mail-type=ALL
#SBATCH --mail-user=aammar@irsamc.ups-tlse.fr
#
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 1
#SBATCH -t 250:00:00
#SBATCH -p xeonv2
###SBATCH --exclusive
#
#
#
srun hostname
echo "Running on `hostname`"
#
echo "Kicking off $SLURM_NPROCS compute servers on $SLURM_NNODES nodes"
echo "Nodes are\n `scontrol show hostname`"
#
source ~/qmcchem/qmcchemrc
#
python perform_RSVD.py >> RSVD_py.out