mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-08-30 07:53:39 +02:00
183 lines
5.7 KiB
Python
Executable File
183 lines
5.7 KiB
Python
Executable File
#!/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))
|
|
|
|
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, 'w') 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_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_dress_0"
|
|
# _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
|
|
|
|
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')
|
|
|
|
|
|
# _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
|
|
#
|
|
# SAVE TO EZFIO
|
|
#
|
|
#ezfio.set_dmc_dress_dmc_delta_h(Ci_dress_val)
|
|
# _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
|
|
#
|
|
|
|
|
|
print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
|
|
# !!!
|
|
# !!!
|