mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-06-02 03:15:25 +02:00
217 lines
8.1 KiB
Python
217 lines
8.1 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_svd():
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Ci_h_matrix_svd = np.zeros( (n_svd,n_svd) )
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SErr_H = np.zeros( (n_svd,n_svd) )
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beg_Ci_h_matrix_svd = results.find('Ci_h_matrix_svd : [ ') + len( 'Ci_h_matrix_svd : [ ' )
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end_Ci_h_matrix_svd = len(results)
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Ci_h_matrix_svd_buf = results[beg_Ci_h_matrix_svd:end_Ci_h_matrix_svd]
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Ci_h_matrix_svd_buf = Ci_h_matrix_svd_buf.split( '\n' )
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for iline in range(1, n_svd**2+1):
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line = Ci_h_matrix_svd_buf[iline].split()
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indc = int( line[0] )
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errS = float( line[4] )
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if( indc != iline ):
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print(' Error in reading Ci_h_matrix_svd')
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print(' indc = {}'.format(indc) )
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print(' iline = {}'.format(iline) )
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break
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else:
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irow = indc % n_svd
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icol = indc // n_svd
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if( irow!=0 ):
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Ci_h_matrix_svd[irow-1][icol] = float( line[2] )
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SErr_H [irow-1][icol] = float( line[4] )
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else:
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Ci_h_matrix_svd[n_svd-1][icol-1] = float( line[2] )
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SErr_H [n_svd-1][icol-1] = float( line[4] )
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return(Ci_h_matrix_svd,SErr_H)
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def get_Ci_overlap_matrix_svd():
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Ci_overlap_matrix_svd = np.zeros( (n_svd,n_svd) )
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SErr_O = np.zeros( (n_svd,n_svd) )
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beg_Ci_overlap_matrix_svd = results.find('Ci_overlap_matrix_svd : [ ') + len( 'Ci_overlap_matrix_svd : [ ' )
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end_Ci_overlap_matrix_svd = len(results)
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Ci_overlap_matrix_svd_buf = results[beg_Ci_overlap_matrix_svd:end_Ci_overlap_matrix_svd]
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Ci_overlap_matrix_svd_buf = Ci_overlap_matrix_svd_buf.split( '\n' )
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for iline in range(1, n_svd**2+1):
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line = Ci_overlap_matrix_svd_buf[iline].split()
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indc = int( line[0] )
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errS = float( line[4] )
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if( indc != iline ):
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print(' Error in reading Ci_overlap_matrix_svd')
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print(' indc = {}'.format(indc))
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print(' iline = {}'.format(iline))
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break
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else:
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irow = indc % n_svd
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icol = indc // n_svd
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if( irow!=0 ):
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Ci_overlap_matrix_svd[irow-1][icol] = float( line[2] )
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SErr_O [irow-1][icol] = float( line[4] )
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else:
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Ci_overlap_matrix_svd[n_svd-1][icol-1] = float( line[2] )
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SErr_O [n_svd-1][icol-1] = float( line[4] )
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return(Ci_overlap_matrix_svd,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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# read CI_SVD matrices
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Ci_h_matrix_svd , SErr_H = get_Ci_h_matrix_svd()
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Ci_overlap_matrix_svd, SErr_O = get_Ci_overlap_matrix_svd()
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#print( 'Ci_h_matrix_svd is symmetric ? {}' .format(check_symmetric(Ci_h_matrix_svd)) )
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#print( 'Ci_overlap_matrix_svd is symmetric ? {}' .format(check_symmetric(Ci_overlap_matrix_svd)) )
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if( save_SVD_QMCmat ):
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with open('SVD_QMCmat.txt', 'a') as ff:
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for i in range(n_svd):
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for j in range(n_svd):
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ff.write('{} {} {} {} {} {} \n'.format(i,j
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, Ci_h_matrix_svd[i,j] , SErr_H[i,j]
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, Ci_overlap_matrix_svd[i,j] , SErr_O[i,j] ))
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# symmetrise and diagonalise
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aa = Ci_h_matrix_svd
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aa = 0.5*( aa + aa.T )
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bb = Ci_overlap_matrix_svd
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eigvals_svd, 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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#print( eigvals_svd + E_toadd )
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recouvre_svd = np.abs(psi_svd_coeff @ vr)
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ind_gssvd = np.argmax(recouvre_svd)
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E_svd = eigvals_svd[ind_gssvd] + E_toadd
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return( E_svd, vr[:,ind_gssvd] )
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# _________________________________________________________________________________________________
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# _________________________________________________________________________________________________
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#
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if __name__ == '__main__':
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t0 = time.time()
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print(" ")
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print(" Today's date: \n", datetime.now() )
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# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
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#EZFIO_file = "/home/aammar/qp2/src/svdwf/f2_work/f2_opt/SVD_opt/f2_cisd"
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E_toadd = 30.35863309325590
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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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psi_svd_coeff = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
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print(" EZFIO file = {}".format(EZFIO_file))
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print(" n_svd = {}\n".format(n_svd) )
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t_read = time.time()
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print(' getting QMCCHEM results from {}'.format(EZFIO_file) )
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results = subprocess.check_output(['qmcchem', 'result', EZFIO_file], encoding='UTF-8')
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print(' getting results after {} minutes \n'.format( (time.time()-t_read)/60. ))
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if( len(results)<100):
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print(' result is empty \n')
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exit()
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Eloc, ErrEloc = get_energy()
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print(' Eloc = {} +/- {}'.format(Eloc, ErrEloc))
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print(' {} <= Eloc <= {}'.format(Eloc-ErrEloc,Eloc+ErrEloc))
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#print(' initial svd coeff = {}\n'.format(psi_svd_coeff))
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save_SVD_QMCmat = True
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#save_SVD_QMCmat = False
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print('')
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E_svd, sigma_svd = get_Esvd()
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print(' svd enegry = {}'.format(E_svd) )
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sigma_svd = sigma_svd * np.sign(sigma_svd[0])
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#print(' svd coeff = {}'.format(sigma_svd))
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print('')
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# ___________________________________________________________________________
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# ___________________________________________________________________________
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#
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#save_to_EZFIO = 'svd_QMC'
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save_to_EZFIO = ''
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if( save_to_EZFIO == 'svd_QMC' ):
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ezfio.set_spindeterminants_psi_svd_coefs( 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(' exit with no modifications in {} EZFIO'.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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