mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-06-01 02:45:18 +02:00
514 lines
19 KiB
Python
Executable File
514 lines
19 KiB
Python
Executable File
#!/usr/bin/env python3
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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_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 run_qmc():
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return subprocess.check_output(['qmcchem', 'run', EZFIO_file])
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def stop_qmc():
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subprocess.check_output(['qmcchem', 'stop', EZFIO_file])
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def set_vmc_params():
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#subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple',
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# '-m', 'VMC',
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# '-l', str(20),
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# '--time-step=0.3',
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# '--stop-time=36000',
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# '--norm=1.e-5',
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# '-w', '10',
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# EZFIO_file])
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subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'None', '-l', str(block_time), EZFIO_file])
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def get_Ci_h_matrix_svd():
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# !!!
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Ci_h_matrix_svd = np.zeros( (n_svd,n_svd) )
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# !!!
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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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# !!!
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for iline in range(1, n_svd**2+1):
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# !!!
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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( errS>eps ):
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#print( line )
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if( indc != iline ):
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print('Error in reading Ci_h_matrix_svd')
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stop
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else:
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#Ci_h_matrix_svd[indc-1] = float( line[2] )
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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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else:
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Ci_h_matrix_svd[n_svd-1][icol-1] = float( line[2] )
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# !!!
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# !!!
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# Ci_h_matrix_svd = np.reshape(Ci_h_matrix_svd, (n_svd, n_svd), order='F')
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# !!!
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return(Ci_h_matrix_svd)
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def get_Ci_overlap_matrix_svd():
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# !!!
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Ci_overlap_matrix_svd = np.zeros( (n_svd,n_svd) )
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# !!!
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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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# !!!
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for iline in range(1, n_svd**2+1):
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# !!!
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line = Ci_overlap_matrix_svd_buf[iline].split()
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indc = int( line[0] )
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# !!!
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errS = float( line[4] )
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#if( errS>eps ):
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#print( line )
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if( indc != iline ):
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print('Error in reading Ci_overlap_matrix_svd')
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stop
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# !!!
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# !!!
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else:
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#Ci_overlap_matrix_svd[indc-1] = float( line[2] )
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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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else:
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Ci_overlap_matrix_svd[n_svd-1][icol-1] = float( line[2] )
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# !!!
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# !!!
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# !!!
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#Ci_overlap_matrix_svd = np.reshape(Ci_overlap_matrix_svd, (n_svd, n_svd), order='F')
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# !!!
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return(Ci_overlap_matrix_svd)
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def get_Ci_h_matrix_postsvd():
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#file = open('verif_order.txt','w')
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# !!!
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Ci_h_matrix_postsvd = np.zeros( (n_svd*n_svd , n_svd*n_svd) )
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# !!!
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beg_Ci_h_matrix_postsvd = results.find('Ci_h_matrix_postsvd : [ ') + len( 'Ci_h_matrix_postsvd : [ ' )
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end_Ci_h_matrix_postsvd = len(results)
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Ci_h_matrix_postsvd_buf = results[beg_Ci_h_matrix_postsvd:end_Ci_h_matrix_postsvd]
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Ci_h_matrix_postsvd_buf = Ci_h_matrix_postsvd_buf.split( '\n' )
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# !!!
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for iline in range(1, n_svd**4+1):
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# !!!
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line = Ci_h_matrix_postsvd_buf[iline].split()
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indc = int( line[0] )
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errS = float( line[4] )
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#if( errS>eps ):
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#print( line )
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if( indc != iline ):
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print('Error in reading Ci_h_matrix_postsvd')
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stop
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else:
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# !!!
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kp = indc % n_svd
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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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indc2 = int( ( indc1 - (k-1) ) / n_svd )
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lp = indc2 % n_svd + 1
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l = int( ( indc2 - (lp-1) ) / n_svd ) + 1
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# !!!
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#indcrep = kp + (k-1)*n_svd + (lp-1)*n_svd**2 + (l-1)*n_svd**3
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#file.write( '{:5} {:5} {:5} {:5} {:5} {:5} \n'.format(indc, indc-indcrep, kp, k, lp, l ) )
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# !!!
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irow = kp + (k-1)*n_svd - 1
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icol = lp + (l-1)*n_svd - 1
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Ci_h_matrix_postsvd[irow][icol] = float( line[2] )
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#Ci_h_matrix_postsvd[indc-1] = float( line[2] )
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# !!!
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#Ci_h_matrix_postsvd = np.reshape(Ci_h_matrix_postsvd, (n_svd*n_svd, n_svd*n_svd), order='F')
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# !!!
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#file.close()
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return(Ci_h_matrix_postsvd)
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def get_Ci_overlap_matrix_postsvd():
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# !!!
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Ci_overlap_matrix_postsvd = np.zeros( (n_svd*n_svd , n_svd*n_svd) )
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# !!!
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beg_Ci_overlap_matrix_postsvd = results.find('Ci_overlap_matrix_postsvd : [ ') + len( 'Ci_overlap_matrix_postsvd : [ ' )
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end_Ci_overlap_matrix_postsvd = len(results)
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Ci_overlap_matrix_postsvd_buf = results[beg_Ci_overlap_matrix_postsvd:end_Ci_overlap_matrix_postsvd]
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Ci_overlap_matrix_postsvd_buf = Ci_overlap_matrix_postsvd_buf.split( '\n' )
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# !!!
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for iline in range(1, n_svd**4+1):
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# !!!
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line = Ci_overlap_matrix_postsvd_buf[iline].split()
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indc = int( line[0] )
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errS = float( line[4] )
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#if( errS>eps ):
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#print( line )
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if( indc != iline ):
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print('Error in reading Ci_overlap_matrix_postsvd')
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stop
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else:
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# !!!
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kp = indc % n_svd
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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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indc2 = int( ( indc1 - (k-1) ) / n_svd )
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lp = indc2 % n_svd + 1
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l = int( ( indc2 - (lp-1) ) / n_svd ) + 1
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# !!!
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irow = kp + (k-1)*n_svd - 1
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icol = lp + (l-1)*n_svd - 1
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Ci_overlap_matrix_postsvd[irow][icol] = float( line[2] )
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#Ci_overlap_matrix_postsvd[indc-1] = float( line[2] )
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# !!!
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# !!!
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#Ci_overlap_matrix_postsvd = np.reshape(Ci_overlap_matrix_postsvd, (n_svd*n_svd, n_svd*n_svd), order='F')
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# !!!
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return(Ci_overlap_matrix_postsvd)
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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 save_results_to_resultsQMC():
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file = open('resultsQMC.txt','a')
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file.write('\n \n \n')
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file.write('- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n \n')
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file.write("Today's date: {}\n".format(datetime.now()))
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file.write("EZFIO file = {}\n".format(EZFIO_file))
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file.write('\n')
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file.write( results )
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file.write('\n')
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file.write('+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +\n \n')
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file.close()
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def get_Esvd():
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# !!!
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# read CI_SVD matrices
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Ci_h_matrix_svd = get_Ci_h_matrix_svd()
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Ci_overlap_matrix_svd = 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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# !!!
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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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# !!!
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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():
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# !!!
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# read CI_postSVD matrices
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Ci_h_matrix_postsvd = get_Ci_h_matrix_postsvd()
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Ci_overlap_matrix_postsvd = get_Ci_overlap_matrix_postsvd()
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#print( 'Ci_h_matrix_postsvd is symmetric ? {}' .format(check_symmetric(Ci_h_matrix_postsvd)) )
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#print( 'Ci_overlap_matrix_postsvd is symmetric ? {}' .format(check_symmetric(Ci_overlap_matrix_postsvd)) )
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# !!!
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# symmetrise and diagonalise
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aa = Ci_h_matrix_postsvd
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aa = 0.5*( aa + aa.T )
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bb = Ci_overlap_matrix_postsvd
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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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#print( eigvals_postsvd + E_toadd )
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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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#print(recouvre_postsvd, ind_gspostsvd)
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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 = sigma_postsvd.reshape( (n_svd,n_svd) )
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sigma_postsvd = sigma_postsvd.reshape( n_svd, n_svd, order='F' )
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#print( 'sigma_postsvd is symmetric ? {}' .format(check_symmetric(sigma_postsvd)) )
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# !!!
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# construct the new matrix Y
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Y = U_svd @ 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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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def get_recouv_svd():
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recouv_svd = np.abs( sigma0 @ sigma_svd )
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return( recouv_svd )
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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def get_recouv_postsvd():
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d_postsvd = np.diagflat( sigma0 )
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d_postsvd = d_postsvd.reshape( (1, n_svd*n_svd) )
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recouv_postsvd = np.abs( d_postsvd @ sigma_postsvd )
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return( recouv_postsvd )
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# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
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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_Esvd_QP(Hsvd_qp):
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# !!!
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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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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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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/ammar/qp2/src/svdwf/h2o_QPsvd.ezfio"
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E_toadd = 9.194966082434476 #6.983610961797779
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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("nuclear energy = {}".format(E_toadd) )
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print("n_svd = {} \n".format(n_svd) )
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# !!!
|
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#set_vmc_params()
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#run_qmc()
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#print("start QMC:")
|
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#stop_qmc()
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# !!!
|
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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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# !!!
|
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E_loc, ErrEloc = get_energy()
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print('Eloc = {} +/- {}\n'.format(E_loc, ErrEloc))
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# !!!
|
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save_resultsQMC = input( 'save QMC results from {}? (y/n) '.format(EZFIO_file) )
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if( save_resultsQMC == 'y' ):
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print('saving in resultsQMC.txt')
|
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save_results_to_resultsQMC()
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print('\n')
|
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# !!!
|
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sigma0 = psi_svd_coeff
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# !!!
|
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read_QPsvd = input( 'read QP Hsvd matrix ? (y/n) ')
|
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if( read_QPsvd == 'y' ):
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Hsvd_qp_txt = input('name of file with QM H_svd matrix:')
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Hsvd_qp = get_Hsvd_QP(Hsvd_qp_txt)
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E_svd_QP, _ = get_Esvd_QP(Hsvd_qp)
|
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print('QP SVD enegry = {} \n'.format(E_svd_QP) )
|
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# !!!
|
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E_svd, sigma_svd = get_Esvd()
|
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recouv_svd = get_recouv_svd()
|
|
print('QMC=CHEM SVD enegry = {} '.format(E_svd) )
|
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print('QMC=CHEM recouvrement SVD ={} \n'.format(recouv_svd) )
|
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# !!!
|
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E_postsvd, sigma_postsvd = get_Epostsvd()
|
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recouv_postsvd = get_recouv_postsvd()
|
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print('QMC=CHEM post SVD energy = {} '.format(E_postsvd) )
|
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print('QMC=CHEM recouvrement post SVD ={} \n'.format(recouv_postsvd) )
|
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# !!!
|
|
save_to_EZFIO = input( "modify EZFIO (with svd or postsvd)? " )
|
|
# !!!
|
|
if( save_to_EZFIO == 'svd' ):
|
|
sigma_SVD_toEZFIO = np.zeros( ( n_svd, 1) )
|
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sigma_SVD_toEZFIO[:,0] = sigma_svd
|
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ezfio.set_spindeterminants_psi_svd_coefs( sigma_SVD_toEZFIO )
|
|
# !!!
|
|
elif( save_to_EZFIO == 'postsvd' ):
|
|
# SVD first
|
|
U_postSVD, sigma_postsvd_diag, V_postSVD = SVD_postsvd(sigma_postsvd)
|
|
V_postSVD = V_postSVD.T
|
|
# save next in ezfio file
|
|
sigma_postSVD_toEZFIO = np.zeros( ( n_svd, 1) )
|
|
U_postSVD_toEZFIO = np.zeros( ( U_postSVD.shape[0], U_postSVD.shape[1], 1) )
|
|
V_postSVD_toEZFIO = np.zeros( ( V_postSVD.shape[0], V_postSVD.shape[1], 1) )
|
|
sigma_postSVD_toEZFIO[:,0] = sigma_postsvd_diag
|
|
U_postSVD_toEZFIO[:,:,0] = U_postSVD
|
|
V_postSVD_toEZFIO[:,:,0] = V_postSVD
|
|
#
|
|
ezfio.set_spindeterminants_psi_svd_alpha( U_postSVD_toEZFIO )
|
|
ezfio.set_spindeterminants_psi_svd_coefs( sigma_postSVD_toEZFIO )
|
|
ezfio.set_spindeterminants_psi_svd_beta( V_postSVD_toEZFIO )
|
|
# !!!
|
|
else:
|
|
print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
|
|
exit()
|
|
# !!!
|
|
print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
|
|
# !!!
|
|
# !!!
|
|
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|
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