optimized

plugins/CASSCF/ezfio_interface.irp.f

@@ -1,4 +0,0 @@
-! DO NOT MODIFY BY HAND
-! Created by $QP_ROOT/scripts/ezfio_interface.py
-! from file /home/garniron/quantum_package/src/CASSCF/EZFIO.cfg
-

plugins/Perturbation/perturbation.template.f

@@ -98,9 +98,13 @@ subroutine perturb_buffer_$PERT(i_generator,buffer,buffer_size,e_2_pert_buffer,c
       else
         smallerlist = mobiles(2)
       end if
-      microlist(:,:,N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = microlist(:,:,1:N_microlist(smallerlist),smallerlist)
+      
-      idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = idx_microlist(1:N_microlist(smallerlist),smallerlist)
+      if(N_microlist(smallerlist) > 0) then
-!       call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
+        microlist(:,:,N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = microlist(:,:,1:N_microlist(smallerlist),smallerlist)
+        idx_microlist(N_microlist(0)+1:N_microlist(0)+N_microlist(smallerlist),0) = idx_microlist(1:N_microlist(smallerlist),smallerlist)
+      end if
+      !if (N_minilist > 23 .and. N_minilist < 500) print *, "***************", N_det_selectors, N_minilist, N_microlist(0), N_microlist(smallerlist), buffer_size
+        !       call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
 !           c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist),n_st,microlist(:,:,:,smallerList),idx_microlist(:,smallerlist),N_microlist(smallerlist)) 
       call pt2_$PERT(psi_det_generators(1,1,i_generator),buffer(1,1,i), fock_diag_tmp,        &
            c_pert,e_2_pert,H_pert_diag,Nint,N_microlist(smallerlist)+N_microlist(0),n_st,microlist(:,:,:,0),idx_microlist(:,0),N_microlist(smallerlist)+N_microlist(0)) 

scripts/generate_h_apply.py

@@ -99,7 +99,7 @@ class H_apply(object):
   deallocate(H_jj,iorder)
     """
 
-    s["size_max"] = "256"
+    s["size_max"] = "2048"
     s["copy_buffer"] = """call copy_H_apply_buffer_to_wf
   if (s2_eig) then
     call make_s2_eigenfunction
@@ -198,7 +198,7 @@ class H_apply(object):
       !$ call omp_unset_lock(lck)
       deallocate (e_2_pert_buffer, coef_pert_buffer)
       """
-      self.data["size_max"] = "256" 
+      self.data["size_max"] = "2048" 
       self.data["initialization"] = """
       PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
       """
@@ -265,7 +265,7 @@ class H_apply(object):
       double precision, intent(inout) :: select_max_out"""
 
       self.data["params_post"] += ", select_max(min(i_generator,size(select_max,1)))"
-      self.data["size_max"] = "256"
+      self.data["size_max"] = "2048"
       self.data["copy_buffer"] = """
       call copy_H_apply_buffer_to_wf
       if (s2_eig) then

src/Determinants/ezfio_interface.irp.f

@@ -1,334 +0,0 @@
-! DO NOT MODIFY BY HAND
-! Created by $QP_ROOT/scripts/ezfio_interface.py
-! from file /home/garniron/quantum_package/src/Determinants/EZFIO.cfg
-
-
-BEGIN_PROVIDER [ double precision, threshold_selectors  ]
-  implicit none
-  BEGIN_DOC
-! Thresholds on selectors (fraction of the norm)
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_threshold_selectors(has)
-  if (has) then
-    call ezfio_get_determinants_threshold_selectors(threshold_selectors)
-  else
-    print *, 'determinants/threshold_selectors not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_double(output_determinants, threshold_selectors, &
-     'threshold_selectors')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, expected_s2  ]
-  implicit none
-  BEGIN_DOC
-! Expected value of S^2
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_expected_s2(has)
-  if (has) then
-    call ezfio_get_determinants_expected_s2(expected_s2)
-  else
-    print *, 'determinants/expected_s2 not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_double(output_determinants, expected_s2, &
-     'expected_s2')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ integer, n_det_max  ]
-  implicit none
-  BEGIN_DOC
-! Max number of determinants in the wave function
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_n_det_max(has)
-  if (has) then
-    call ezfio_get_determinants_n_det_max(n_det_max)
-  else
-    print *, 'determinants/n_det_max not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_int(output_determinants, n_det_max, &
-     'n_det_max')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ integer, n_states  ]
-  implicit none
-  BEGIN_DOC
-! Number of states to consider
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_n_states(has)
-  if (has) then
-    call ezfio_get_determinants_n_states(n_states)
-  else
-    print *, 'determinants/n_states not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_int(output_determinants, n_states, &
-     'n_states')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ integer, n_det_max_jacobi  ]
-  implicit none
-  BEGIN_DOC
-! Maximum number of determinants diagonalized by Jacobi
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_n_det_max_jacobi(has)
-  if (has) then
-    call ezfio_get_determinants_n_det_max_jacobi(n_det_max_jacobi)
-  else
-    print *, 'determinants/n_det_max_jacobi not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_int(output_determinants, n_det_max_jacobi, &
-     'n_det_max_jacobi')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ logical, read_wf  ]
-  implicit none
-  BEGIN_DOC
-! If true, read the wave function from the EZFIO file
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_read_wf(has)
-  if (has) then
-    call ezfio_get_determinants_read_wf(read_wf)
-  else
-    print *, 'determinants/read_wf not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_bool(output_determinants, read_wf, &
-     'read_wf')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, det_coef , (n_det) ]
-  implicit none
-  BEGIN_DOC
-! det_coef
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_det_coef(has)
-  if (has) then
-    call ezfio_get_determinants_det_coef(det_coef)
-  else
-    print *, 'determinants/det_coef not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_double(output_determinants, det_coef, &
-     'det_coef')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, target_energy  ]
-  implicit none
-  BEGIN_DOC
-! Energy that should be obtained when truncating the wave function (optional)
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_target_energy(has)
-  if (has) then
-    call ezfio_get_determinants_target_energy(target_energy)
-  else
-    print *, 'determinants/target_energy not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_double(output_determinants, target_energy, &
-     'target_energy')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ logical, only_single_double_dm  ]
-  implicit none
-  BEGIN_DOC
-! If true, The One body DM is calculated with ignoring the Double<->Doubles extra diag elements
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_only_single_double_dm(has)
-  if (has) then
-    call ezfio_get_determinants_only_single_double_dm(only_single_double_dm)
-  else
-    print *, 'determinants/only_single_double_dm not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_bool(output_determinants, only_single_double_dm, &
-     'only_single_double_dm')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, threshold_davidson  ]
-  implicit none
-  BEGIN_DOC
-! Thresholds of Davidson's algorithm
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_threshold_davidson(has)
-  if (has) then
-    call ezfio_get_determinants_threshold_davidson(threshold_davidson)
-  else
-    print *, 'determinants/threshold_davidson not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_double(output_determinants, threshold_davidson, &
-     'threshold_davidson')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ integer, n_states_diag  ]
-  implicit none
-  BEGIN_DOC
-! n_states_diag
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_n_states_diag(has)
-  if (has) then
-    call ezfio_get_determinants_n_states_diag(n_states_diag)
-  else
-    print *, 'determinants/n_states_diag not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_int(output_determinants, n_states_diag, &
-     'n_states_diag')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ integer, det_occ , (elec_alpha_num,n_det,2) ]
-  implicit none
-  BEGIN_DOC
-! det_occ
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_det_occ(has)
-  if (has) then
-    call ezfio_get_determinants_det_occ(det_occ)
-  else
-    print *, 'determinants/det_occ not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_int(output_determinants, det_occ, &
-     'det_occ')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ logical, s2_eig  ]
-  implicit none
-  BEGIN_DOC
-! Force the wave function to be an eigenfunction of S^2
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_s2_eig(has)
-  if (has) then
-    call ezfio_get_determinants_s2_eig(s2_eig)
-  else
-    print *, 'determinants/s2_eig not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_bool(output_determinants, s2_eig, &
-     's2_eig')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ double precision, threshold_generators  ]
-  implicit none
-  BEGIN_DOC
-! Thresholds on generators (fraction of the norm)
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_threshold_generators(has)
-  if (has) then
-    call ezfio_get_determinants_threshold_generators(threshold_generators)
-  else
-    print *, 'determinants/threshold_generators not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_double(output_determinants, threshold_generators, &
-     'threshold_generators')
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ integer, n_det_max_property  ]
-  implicit none
-  BEGIN_DOC
-! Max number of determinants in the wave function when you select for a given property
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_n_det_max_property(has)
-  if (has) then
-    call ezfio_get_determinants_n_det_max_property(n_det_max_property)
-  else
-    print *, 'determinants/n_det_max_property not found in EZFIO file'
-    stop 1
-  endif
-
-  call write_time(output_determinants)
-  call write_int(output_determinants, n_det_max_property, &
-     'n_det_max_property')
-
-END_PROVIDER