mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-06-02 03:15:25 +02:00
174 lines
6.3 KiB
Python
174 lines
6.3 KiB
Python
# !!!
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import sys, os
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QMCCHEM_PATH=os.environ["QMCCHEM_PATH"]
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sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/")
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from ezfio import ezfio
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from math import sqrt
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from datetime import datetime
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import time
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import numpy as np
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import subprocess
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from scipy.linalg import eig, eigh
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def get_energy():
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buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'e_loc', EZFIO_file], encoding='UTF-8')
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if buffer.strip() != "":
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buffer = buffer.splitlines()[-1]
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_, energy, error = [float(x) for x in buffer.split()]
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return energy, error
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else:
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return None, None
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def get_Ci_h_matrix_modifsvd():
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Ci_h_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
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SErr_H = np.zeros( (n_modifsvd,n_modifsvd) )
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f = open(compactVMCmat_file, 'r')
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Lines = f.readlines()
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for line in Lines:
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line = line.split()
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ii = int ( line[0] )
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jj = int ( line[1] )
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Ci_h_matrix_modifsvd[ii][jj] = float( line[2] )
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SErr_H [ii][jj] = float( line[3] )
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return(Ci_h_matrix_modifsvd,SErr_H)
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def get_Ci_overlap_matrix_modifsvd():
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Ci_overlap_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
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SErr_O = np.zeros( (n_modifsvd,n_modifsvd) )
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f = open(compactVMCmat_file, 'r')
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Lines = f.readlines()
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for line in Lines:
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line = line.split()
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ii = int ( line[0] )
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jj = int ( line[1] )
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Ci_overlap_matrix_modifsvd[ii][jj] = float( line[4] )
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SErr_O [ii][jj] = float( line[5] )
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return(Ci_overlap_matrix_modifsvd,SErr_O)
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def check_symmetric(a, tol=1e-3):
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return np.all(np.abs(a-a.T) < tol)
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def get_Esvd():
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Ci_h_matrix_modifsvd , SErr_H = get_Ci_h_matrix_modifsvd()
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Ci_overlap_matrix_modifsvd, SErr_O = get_Ci_overlap_matrix_modifsvd()
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# symmetrise and diagonalise
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aa = Ci_h_matrix_modifsvd
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aa = 0.5*( aa + aa.T )
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bb = Ci_overlap_matrix_modifsvd
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eigvals_modifsvd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True,
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check_finite=True, homogeneous_eigvals=False)
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psi_tmp = psi_svd_coefs[0,0:n_modifsvd]
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recouvre_modifsvd = np.abs(psi_tmp @ vr)
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ind_gssvd = np.argmax(recouvre_modifsvd)
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E_modifsvd = eigvals_modifsvd[ind_gssvd] + E_toadd
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return( E_modifsvd, vr[:,ind_gssvd] )
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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if __name__ == '__main__':
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t0 = time.time()
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# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
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#EZFIO_file = "Cr2_compactSVD30"
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#EZFIO_file = "Cr2_compactSVD30_it1"
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EZFIO_file = "Cr2_compactSVD30_it1_1"
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E_toadd = 64.8242130309350
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# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
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ezfio.set_file(EZFIO_file)
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n_svd = ezfio.get_spindeterminants_n_svd_coefs()
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n_modifsvd = ezfio.get_spindeterminants_n_modifsvd_coefs()
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psi_svd_coefs = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
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print(" ")
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print(" Today's date:", datetime.now() )
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print(" EZFIO file = {}".format(EZFIO_file))
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print(" n_svd = {}".format(n_svd) )
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print(" n_modifsvd = {}\n".format(n_modifsvd) )
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#print(' initial svd coeff = {}\n'.format(psi_svd_coefs))
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compactVMCmat_list = [ 'compactSVD_QMCmat_1.txt' , 'compactSVD_QMCmat_2.txt' ]
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for compactVMCmat_file in compactVMCmat_list:
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print(" compactSVD matrices file = {}".format(compactVMCmat_file))
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E_compactsvd, sigma_compactsvd = get_Esvd()
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print(' compact svd enegry = {}'.format(E_compactsvd) )
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print('')
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compactVMCmat_file = 'compactSVD_QMCmat_1.txt'
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print(" compactSVD matrices file = {}".format(compactVMCmat_file))
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E_compactsvd, sigma_compactsvd = get_Esvd()
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sigma_compactsvd = sigma_compactsvd * np.sign(sigma_compactsvd[0])
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print(' compact svd enegry = {}'.format(E_compactsvd) )
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print(' compact svd coeff = {}\n'.format(sigma_compactsvd))
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print(' compact svd factor = {}\n'.format(sigma_compactsvd[n_modifsvd-1]))
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# ___________________________________________________________________________
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# ___________________________________________________________________________
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#
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#save_to_EZFIO = 'compactsvd_QMC'
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save_to_EZFIO = ''
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if( save_to_EZFIO == 'compactsvd_QMC' ):
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ezfio_sigma_svd = np.zeros((n_svd))
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for i in range(n_modifsvd-1):
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ezfio_sigma_svd[i] = sigma_compactsvd[i]
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for i in range(n_modifsvd-1, n_svd):
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ezfio_sigma_svd[i] = psi_svd_coefs[0,i] * sigma_compactsvd[n_modifsvd-1]
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#print(' new svd coeff = {}\n'.format(ezfio_sigma_svd))
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ezfio.set_spindeterminants_psi_svd_coefs( ezfio_sigma_svd )
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direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
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print(' {} is modified'.format(direc_svdcoeff) )
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else:
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print(' no modifications has been done in {}'.format(EZFIO_file))
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# ___________________________________________________________________________
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# ___________________________________________________________________________
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print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
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# !!!
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# !!!
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~
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