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qp_plugins_scemama/devel/svdwf/cr2_work/invSVD.py
2021-11-02 16:18:07 +01:00

132 lines
3.8 KiB
Python

#!/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 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 SVD_to_C():
d_svd = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
U_svd = np.array(ezfio.get_spindeterminants_psi_svd_alpha())
V_svd = np.array(ezfio.get_spindeterminants_psi_svd_beta())
d_svd = d_svd[0,:]
U_svd = U_svd[0,:,:].T
V_svd = V_svd[0,:,:].T
C_mat_val = np.dot(U_svd,np.dot(np.diagflat(d_svd),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())
C_val = np.zeros((n_det))
for k in range(n_det):
i = i_row[k] - 1
j = j_col[k] - 1
C_val[k] = C_mat_val[i,j]
return(C_val)
#____________________________________________________________________________________
#____________________________________________________________________________________
#
def save_to_file(v_val, name_f):
with open(name_f, 'a') as ff:
for i in range(len(v_val)):
ff.write(' {} {}\n'.format(i, v_val[i]))
#____________________________________________________________________________________
if __name__ == '__main__':
t0 = time.time()
# _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
#
#EZFIO_file = sys.argv[1]
#EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_compactSVD50_DMC_fast"
EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_compactSVD50_DMC_fast_2"
#EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_compactSVD50_it1_DMC_fast"
#EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_TSVD50_DMC_fast"
#EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_TSVD50_it1_DMC_fast"
# _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
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) )
if(n_svd <= 0):
print(" n_svd <=0")
break
C_val = SVD_to_C()
print(C_val)
#save_to_file(C_val, 'C_val.txt')
# _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
#
# SAVE TO EZFIO
#
ezfio.set_spindeterminants_psi_coef_matrix_values( C_val )
ezfio.set_spindeterminants_n_svd_coefs(-1)
# _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
#
print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
# !!!
# !!!