mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-12-23 12:54:35 +01:00
174 lines
6.3 KiB
Python
174 lines
6.3 KiB
Python
# !!!
|
|
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.) )
|
|
|
|
# !!!
|
|
# !!!
|
|
|
|
~
|