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https://gitlab.com/scemama/qp_plugins_scemama.git
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144 lines
4.0 KiB
Python
144 lines
4.0 KiB
Python
#!/usr/bin/env python3
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import os, sys
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#QP_PATH=os.environ["QMCCHEM_PATH"]
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#sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/")
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import scipy
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from scipy import linalg
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from ezfio import ezfio
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from datetime import datetime
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import numpy as np
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import time
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# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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def get_Aref():
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Aref = np.zeros( (n_alpha, n_beta) )
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for k in range(n_det):
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i = A_rows[k] - 1
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j = A_cols[k] - 1
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Aref[i,j] = A_vals[0][k]
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return( Aref )
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# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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def powit_RSVD(X, n_TSVD, nb_powit, nb_oversamp):
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print(" --- begin powit_RSVD --- ")
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print(" n_TSVD = {}".format(n_TSVD))
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print(" pow it = {} & nb oversampling = {}".
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format(nb_powit,nb_oversamp))
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G = np.random.randn(X.shape[1], n_TSVD+nb_oversamp)
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Q = QR_fact( np.dot(X,G) )
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for i in range(nb_powit):
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ti = time.time()
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print(" start pow it = {}".format(i))
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Q = QR_fact( np.dot(X.T,Q) )
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Q = QR_fact( np.dot(X,Q) )
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tf = time.time()
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dt = (tf-ti)/60.
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print(" end pow it = {} after {} min".format(i,dt))
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Y = np.dot(Q.T,X)
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U, S, VT = np.linalg.svd(Y, full_matrices=1)
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U = np.dot(Q,U)
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print( " --- end powit_RSVD --- \n")
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return U, S, VT
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# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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def QR_fact(X):
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Q, _ = linalg.qr(X, mode="full")
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#Q,R = np.linalg.qr(X, mode="complete")
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#D = np.diag( np.sign( np.diag(R) ) )
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Qunique = Q #np.dot(Q,D)
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#Runique = np.dot(D,R)
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return(Qunique)
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# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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def TSVD_save_EZFIO():
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U_toEZFIO = np.zeros( ( 1, U.shape[1], U.shape[0] ) )
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V_toEZFIO = np.zeros( ( 1, V.shape[1], V.shape[0] ) )
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U_toEZFIO[0,:,:] = U_TSVD.T
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V_toEZFIO[0,:,:] = V_TSVD.T
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ezfio.set_spindeterminants_n_svd_coefs( n_TSVD )
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ezfio.set_spindeterminants_psi_svd_alpha( U_toEZFIO )
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ezfio.set_spindeterminants_psi_svd_beta ( V_toEZFIO )
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ezfio.set_spindeterminants_psi_svd_coefs( S_RSVD )
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print(' SVD vectors & coeff are saved to EZFIO ')
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# - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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if __name__ == "__main__":
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print("")
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print(" Today's date:", datetime.now() )
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# EZFIO file
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#EZFIO_file = "/home/aammar/qp2/src/svdwf/h2o_work/FN_test/cc_pCVDZ/h2o_dz"
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EZFIO_file = "/home/aammar/qp2/src/svdwf/h2o_work/FN_test/cipsi_calcul/h2o_dz_fci"
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ezfio.set_file(EZFIO_file)
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print(" EZFIO = {}\n".format(EZFIO_file))
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#read_wf = True
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#ezfio.read_wf = True
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#TOUCH read_wf
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n_det = ezfio.get_spindeterminants_n_det()
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print(' n_det = {}'.format(n_det))
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n_alpha = ezfio.get_spindeterminants_n_det_alpha()
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n_beta = ezfio.get_spindeterminants_n_det_beta()
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print(' matrix dimensions = {} x {} = {} \n'.format(n_alpha, n_beta, n_alpha*n_beta))
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A_rows = np.array(ezfio.get_spindeterminants_psi_coef_matrix_rows())
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A_cols = np.array(ezfio.get_spindeterminants_psi_coef_matrix_columns())
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A_vals = np.array(ezfio.get_spindeterminants_psi_coef_matrix_values())
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Aref = get_Aref()
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A_norm = np.linalg.norm(Aref, ord='fro')
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npow = 15
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nb_oversamp = 10
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n_TSVD = 100 #min(n_alpha,n_beta)
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t_beg = time.time()
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U, S_RSVD, Vt = powit_RSVD(Aref, n_TSVD, npow, nb_oversamp)
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print(' powit_RSVD time = {}\n'.format((time.time()-t_beg)/60.))
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S_mat = np.zeros((n_alpha,n_beta))
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for i in range(n_TSVD):
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S_mat[i,i] = S_RSVD[i]
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err_SVD = 100. * np.linalg.norm( Aref - np.dot(U,np.dot(S_mat,Vt)), ord="fro") / A_norm
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print(' powit_RSVD error (%) = {} \n'.format(err_SVD))
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#______________________________________________________________________________________________________________________
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