mirror of
https://gitlab.com/scemama/qp_plugins_scemama.git
synced 2024-12-23 12:54:35 +01:00
224 lines
8.7 KiB
Python
224 lines
8.7 KiB
Python
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# !!!
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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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# !!!
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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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from RSVD import powit_RSVD
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~
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def get_Hsvd_QP(Hsvd_qp_txt):
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Hsvd_qp = np.zeros( (n_svd,n_svd) )
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Hsvd_qp_file = open(Hsvd_qp_txt, 'r')
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for line in Hsvd_qp_file:
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line = line.split()
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i = int(line[0]) - 1
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j = int(line[1]) - 1
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Hsvd_qp[i,j] = float(line[2])
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return(Hsvd_qp)
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~
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def get_Hpostsvd_QP(Hpostsvd_qp_txt):
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Hpostsvd_qp = np.zeros( (n_svd*n_svd,n_svd*n_svd) )
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Hpostsvd_qp_file = open(Hpostsvd_qp_txt, 'r')
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for line in Hpostsvd_qp_file:
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line = line.split()
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i = int(line[0]) - 1
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j = int(line[1]) - 1
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Hpostsvd_qp[i,j] = float(line[2])
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return(Hpostsvd_qp)
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~
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def get_Esvd_QP(Hsvd_qp):
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# symmetrise and diagonalise
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aa = Hsvd_qp
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aa = 0.5*( aa + aa.T )
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bb = np.identity(n_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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eigvals_svd, vr = eig(aa, left=False, right=True, overwrite_a=True, overwrite_b=True,
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check_finite=True, homogeneous_eigvals=False)
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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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def get_Epostsvd_QP(Hpostsvd_qp):
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# symmetrise and diagonalise
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aa = Hpostsvd_qp
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aa = 0.5*( aa + aa.T )
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bb = np.identity(n_svd*n_svd)
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eigvals_postsvd, 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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d_postsvd = np.diagflat(psi_svd_coeff)
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d_postsvd = d_postsvd.reshape( (1,n_svd*n_svd) )
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recouvre_postsvd = np.abs(d_postsvd @ vr)
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ind_gspostsvd = np.argmax(recouvre_postsvd)
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# !!!
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E_postsvd = eigvals_postsvd[ind_gspostsvd] + E_toadd
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# !!!
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return( E_postsvd, vr[:,ind_gspostsvd] )
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~
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def SVD_postsvd(sigma_postsvd):
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# !!!
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print(' performing new SVD for the post SVD eigenvector:' )
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# !!!
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sigma_postsvd_mat = np.zeros( (n_svd,n_svd) )
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for indc in range(1, n_svd**2+1):
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if( ( indc % n_svd ) !=0 ):
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kp = indc % n_svd
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else:
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kp = n_svd
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indc1 = int( ( indc - kp ) / n_svd )
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k = indc1 % n_svd + 1
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irow = kp + (k-1)*n_svd - 1
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sigma_postsvd_mat[kp-1][k-1] = sigma_postsvd[irow]
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sigma_postsvd = sigma_postsvd_mat
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print(sigma_postsvd[0:n_svd,0:n_svd])
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# !!!
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# construct the new matrix Y
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Y = np.dot( U_svd , np.dot(sigma_postsvd , V_svd.T) )
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normY = np.linalg.norm(Y, ord='fro')
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# !!!
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# parameters of RSVD
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rank = n_svd
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npow = 10
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nb_oversamp = 10
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# !!!
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# call RSV
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U_postSVD, sigma_postsvd_diag, VT_postsvd = powit_RSVD(Y, rank, npow, nb_oversamp)
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# !!!
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# check precision
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Y_SVD = np.dot( U_postSVD , np.dot( np.diag(sigma_postsvd_diag) , VT_postsvd ) )
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energy = np.sum( np.square(sigma_postsvd_diag) ) / normY**2
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err_SVD = 100. * np.linalg.norm( Y - Y_SVD, ord="fro") / normY
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print(' energy = {}, error = {}\n'.format(energy, err_SVD))
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# !!!
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return(U_postSVD, sigma_postsvd_diag, VT_postsvd)
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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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# !!!
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# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
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EZFIO_file = "/home/aammar/qp2/src/svdwf/2h2_cisd_nsvd20"
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Hsvd_qp_txt = 'H_QP_svd_2h2_nsvd20.txt'
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Hpostsvd_qp_txt = 'H_QP_postsvd_2h2_nsvd20.txt'
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# h2o
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#E_toadd = 9.194966082434476 #6.983610961797779
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# 2h2
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E_toadd = 1.711353545183182
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# f2
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#E_toadd = 30.35863309325590
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# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
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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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U_svd = np.array(ezfio.get_spindeterminants_psi_svd_alpha())
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V_svd = np.array(ezfio.get_spindeterminants_psi_svd_beta())
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# !!!
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U_svd = U_svd[0,:,:].T
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V_svd = V_svd[0,:,:].T
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# !!!
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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 = {}\n".format(n_svd) )
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# !!!
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print(' initial svd coeff = {}\n'.format(psi_svd_coeff))
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C_old = np.dot( U_svd , np.dot( np.diagflat(psi_svd_coeff) , V_svd.T ) )
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norm_C = np.linalg.norm(C_old, ord="fro")
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# !!!
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read_QPsvd = 'y'
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if( read_QPsvd == 'y' ):
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Hsvd_qp = get_Hsvd_QP(Hsvd_qp_txt)
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E_svd_QP, sigma_svd_QP = get_Esvd_QP(Hsvd_qp)
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print(' QP svd enegry = {}'.format(E_svd_QP) )
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sigma_svd_QP = sigma_svd_QP * np.sign(sigma_svd_QP[0])
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print(' QP svd coeff = {}\n'.format(sigma_svd_QP))
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# compare C_new and C_old
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C_new = np.dot( U_svd , np.dot( np.diagflat(sigma_svd_QP) , V_svd.T ) )
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delta_C = 100. * np.linalg.norm(C_old-C_new, ord="fro") / norm_C
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print(' Difference between C_old and C_new svd = {} %\n'.format(delta_C))
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# !!!
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read_QPpostsvd = 'y'
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if( read_QPpostsvd == 'y' ):
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Hpostsvd_qp = get_Hpostsvd_QP(Hpostsvd_qp_txt)
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E_postsvd_QP, sigma_postsvd_QP = get_Epostsvd_QP(Hpostsvd_qp)
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print(' QP postsvd enegry = {}'.format(E_postsvd_QP) )
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U_postSVD, sigma_postsvd_diag, Vt_postSVD = SVD_postsvd(sigma_postsvd_QP)
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V_postSVD = Vt_postSVD.T
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print(' QP postsvd coeff = {}\n'.format(sigma_postsvd_diag))
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# compare C_new and C_old
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C_new = np.dot( U_postSVD , np.dot( np.diag(sigma_postsvd_diag) , Vt_postSVD ) )
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delta_C_m = 100. * np.linalg.norm(C_old-C_new, ord="fro") / norm_C
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delta_C_p = 100. * np.linalg.norm(C_old+C_new, ord="fro") / norm_C
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delta_C = min(delta_C_m,delta_C_p)
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print(' Difference between C_old and C_new postsvd = {} %'.format(delta_C))
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# !!!
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# !!!
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# ___________________________________________________________________________
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# ___________________________________________________________________________
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#
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save_to_EZFIO = ''
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#
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if( save_to_EZFIO == 'svd'):
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ezfio.set_spindeterminants_psi_svd_coefs( sigma_svd_QP )
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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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# # #
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elif( save_to_EZFIO == 'postsvd' ):
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U_postSVD_toEZFIO = np.zeros( ( 1, U_postSVD.shape[1], U_postSVD.shape[0] ) )
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V_postSVD_toEZFIO = np.zeros( ( 1, V_postSVD.shape[1], V_postSVD.shape[0] ) )
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U_postSVD_toEZFIO[0,:,:] = U_postSVD.T
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V_postSVD_toEZFIO[0,:,:] = V_postSVD.T
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#
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ezfio.set_spindeterminants_psi_svd_alpha( U_postSVD_toEZFIO )
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ezfio.set_spindeterminants_psi_svd_coefs( sigma_postsvd_diag )
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ezfio.set_spindeterminants_psi_svd_beta( V_postSVD_toEZFIO )
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#
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direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
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direc_svdalpha = EZFIO_file + '/spindeterminants/psi_svd_alpha.gz'
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direc_svdbeta = EZFIO_file + '/spindeterminants/psi_svd_beta.gz'
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print(' {} is modified'.format(direc_svdcoeff) )
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print(' {} is modified'.format(direc_svdalpha) )
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print(' {} is modified'.format(direc_svdbeta ) )
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else:
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pass
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# ___________________________________________________________________________
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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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