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https://gitlab.com/scemama/qp_plugins_scemama.git
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132 lines
3.8 KiB
Python
132 lines
3.8 KiB
Python
#!/usr/bin/env python
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import numpy as np
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import subprocess
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import sys, os
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import time
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from datetime import datetime
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QP_PATH=os.environ["QP_ROOT"]+"/external/ezfio/Python/"
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sys.path.insert(0,QP_PATH)
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from ezfio import ezfio
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#____________________________________________________________________________________
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#
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def read_ci_dress_svd():
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Ci_dress_svd_val = np.zeros((n_svd))
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Ci_dress_svd_err = np.zeros((n_svd))
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beg_read = results.find('Ci_dress_svd : [ ') + len( 'Ci_dress_svd : [ ' )
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end_read = len(results)
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vect_buf = results[beg_read:end_read]
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vect_buf = vect_buf.split( '\n' )
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for iline in range(1, n_svd+1):
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line = vect_buf[iline].split()
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# check
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indc = int( line[0] )
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if( indc != iline ):
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print(' Error in reading Ci_dress_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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Ci_dress_svd_val[indc-1] = float( line[2] )
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Ci_dress_svd_err[indc-1] = float( line[4] )
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# !!!
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# !!!
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# !!!
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return(Ci_dress_svd_val,Ci_dress_svd_err)
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#____________________________________________________________________________________
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#____________________________________________________________________________________
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#
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def SVD_to_C():
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d_svd = 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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d_svd = d_svd[0,:]
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U_svd = U_svd[0,:,:].T
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V_svd = V_svd[0,:,:].T
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C_mat_val = np.dot(U_svd,np.dot(np.diagflat(d_svd),V_svd.T))
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n_det = ezfio.get_spindeterminants_n_det()
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i_row = np.array(ezfio.get_spindeterminants_psi_coef_matrix_rows())
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j_col = np.array(ezfio.get_spindeterminants_psi_coef_matrix_columns())
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C_val = np.zeros((n_det))
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for k in range(n_det):
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i = i_row[k] - 1
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j = j_col[k] - 1
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C_val[k] = C_mat_val[i,j]
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return(C_val)
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#____________________________________________________________________________________
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#____________________________________________________________________________________
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#
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def save_to_file(v_val, name_f):
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with open(name_f, 'a') as ff:
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for i in range(len(v_val)):
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ff.write(' {} {}\n'.format(i, v_val[i]))
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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 = sys.argv[1]
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#EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_compactSVD50_DMC_fast"
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EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_compactSVD50_DMC_fast_2"
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#EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_compactSVD50_it1_DMC_fast"
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#EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_TSVD50_DMC_fast"
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#EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_TSVD50_it1_DMC_fast"
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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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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 = {}\n".format(n_svd) )
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if(n_svd <= 0):
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print(" n_svd <=0")
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break
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C_val = SVD_to_C()
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print(C_val)
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#save_to_file(C_val, 'C_val.txt')
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# _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
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#
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# SAVE TO EZFIO
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#
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ezfio.set_spindeterminants_psi_coef_matrix_values( C_val )
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ezfio.set_spindeterminants_n_svd_coefs(-1)
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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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