build_psi_SVD

ezfio_config/qmc.config

@@ -43,7 +43,10 @@ spindeterminants
   psi_coef_matrix_rows    integer (spindeterminants_n_det)
   psi_coef_matrix_columns integer (spindeterminants_n_det)
   psi_coef_matrix_values  double precision (spindeterminants_n_det,spindeterminants_n_states)
-
+  n_svd_coefs     integer
+  psi_svd_alpha   double precision (spindeterminants_n_det_alpha,spindeterminants_n_svd_coefs,spindeterminants_n_states)
+  psi_svd_beta    double precision (spindeterminants_n_det_beta,spindeterminants_n_svd_coefs,spindeterminants_n_states)
+  psi_svd_coefs   double precision (spindeterminants_n_svd_coefs,spindeterminants_n_states)
 
 simulation
   do_run              integer

src/JASTROW/jastrow_simple.irp.f

@@ -222,28 +222,3 @@ BEGIN_PROVIDER[ double precision, jast_elec_Simple_deriv_nucPar, (nucl_num) ]
 
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision , jast_elec_Simple_deriv_nucPar, (nucl_num) ]
- implicit none
- BEGIN_DOC  
-! Variation of the Jastrow factor with respect to nuclear parameters 
- END_DOC
-
- integer :: i,j
- double precision :: a, rij, tmp
-
- do j=1,nucl_num
-  jast_elec_Simple_deriv_nucPar(j) = 0.d0
- enddo
- do j=1,nucl_num
-  a = jast_pen(j)
-  tmp = 0.d0
-  !DIR$ LOOP COUNT (100)
-  do i=1,elec_num
-    rij = nucl_elec_dist(i,j)
-    tmp += rij*rij/((1.d0+a*rij)*(1.d0+a*rij)*(1.d0+a*rij))
-  enddo
-  jast_elec_Simple_deriv_nucPar(j) = -2.d0*a*tmp
- enddo
-
-
-END_PROVIDER

src/opt_Jast/opt_jast_freegrad.py

@@ -1,4 +1,3 @@
-#!/usr/bin/env python3
 
 import sys, os
 QMCCHEM_PATH=os.environ["QMCCHEM_PATH"]
@@ -12,6 +11,7 @@ import atexit
 import scipy as sp
 import scipy.optimize
 from math import sqrt
+from modif_powell_imp import my_fmin_powell
 
 #------------------------------------------------------------------------------
 def make_atom_map():
@@ -136,8 +136,8 @@ def f(x):
     # !!!
     set_params_pen(x[:-1])
     set_params_b(x[-1])
-    block_time_f = 30
+    block_time_f = 45
-    total_time_f = 65
+    total_time_f = 180
     set_vmc_params(block_time_f, total_time_f)
     # !!!
     loc_err = 10.
@@ -182,11 +182,11 @@ if __name__ == '__main__':
     t0 = time.time()
     # !!!
     # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
-    EZFIO_file = "/home/ammar/qp2/src/svdwf/h2o_optJast"
+    EZFIO_file = "/home/aammar/qp2/src/svdwf/h2o_optJast"
     # PARAMETERS
     thresh = 1.e-2
     # maximum allowed number of function evaluations
-    N_fev = 4
+    N_fev = 50
     # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
     # !!!
     ezfio.set_file(EZFIO_file)
@@ -208,15 +208,23 @@ if __name__ == '__main__':
     x.append(b_par)
     # !!!
     i_fev = 1
-    bnds  = [(0.001, 9.99) for _ in range(n_par)]
     memo_energy = {'fmin': 100.}
-    opt = sp.optimize.minimize(f, x, method="Powell", bounds=bnds
+    # !!!
-                                , options= {'disp':True, 
+    #bnds  = [(0.001, 9.99) for _ in range(n_par)]
-                                            'ftol':0.2, 
+    #opt = sp.optimize.minimize(f, x, method="Newton-CG", bounds=bnds
-                                            'xtol':0.2, 
+    #                            , options= {'disp':True} )
-                                            'maxfev':5} )
+    # !!!
+    x_min = [ (0.001) for _ in range(n_par) ] 
+    x_max = [ (9.999) for _ in range(n_par) ]
+    opt   = my_fmin_powell( f, x, x_min, x_max
+			     , xtol        = 0.02
+			     , ftol        = thresh 
+		             , maxfev      = N_fev
+			     , full_output = 1
+                             , verbose     = 1 )
+    # !!!
     print(" x = "+str(opt))
-    set_params_pen(opt['x'])
+    #set_params_pen(opt['x'])
     print(' number of function evaluations = {}'.format(i_fev))
     # !!!
     print(' memo_energy: {}'.format(memo_energy))

src/test_SVD/h2o/QMCCHEM_withSVD.py

@@ -29,36 +29,6 @@ def get_energy():
 
 
 
-# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
-def run_qmc():
-    return subprocess.check_output(['qmcchem', 'run', EZFIO_file])
-# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
-
-
-
-
-# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
-def stop_qmc():
-    subprocess.check_output(['qmcchem', 'stop', EZFIO_file])
-# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
-
-
-
-
-# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
-def set_vmc_params():
-    #subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple',
-    #                                 '-m', 'VMC',
-    #                                 '-l', str(20),
-    #                                 '--time-step=0.3',
-    #                                 '--stop-time=36000',
-    #                                 '--norm=1.e-5',
-    #                                 '-w', '10',
-    #                                 EZFIO_file])
-    subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'None', '-l', str(block_time), EZFIO_file])
-# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
-
-
 
 # ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
 def get_Ci_h_matrix_svd():
@@ -79,7 +49,7 @@ def get_Ci_h_matrix_svd():
             #print( line )
         if( indc != iline ):
             print('Error in reading Ci_h_matrix_svd')
-            stop
+            break
         else:
           #Ci_h_matrix_svd[indc-1] = float( line[2] )
           irow = indc %  n_svd
@@ -117,7 +87,7 @@ def get_Ci_overlap_matrix_svd():
             #print( line )
         if( indc != iline ):
             print('Error in reading Ci_overlap_matrix_svd')
-            stop
+            break
             # !!!
         # !!!
         else:
@@ -162,7 +132,7 @@ def get_Ci_h_matrix_postsvd():
             #print( line )
         if( indc != iline ):
             print('Error in reading Ci_h_matrix_postsvd')
-            stop
+            break
         else:
             # !!!
             kp = indc % n_svd
@@ -212,7 +182,7 @@ def get_Ci_overlap_matrix_postsvd():
             #print( line )
         if( indc != iline ):
             print('Error in reading Ci_overlap_matrix_postsvd')
-            stop
+            break
         else:
             # !!!
             #kp = indc % n_svd
@@ -413,7 +383,7 @@ if __name__ == '__main__':
     t0 = time.time()
     # !!!
     # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
-    EZFIO_file = "/home/aammar/qp2/src/svdwf/h2o_631g_J_art"
+    EZFIO_file = "/home/aammar/qp2/src/svdwf/h2o_631g_frez_nsvd10"
     E_toadd    =  9.194966082434476 #6.983610961797779
     # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
     # !!!