merged

plugins/Full_CI/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Perturbation Selectors_full Generators_full Davidson MRPT_Utils
+Perturbation Selectors_full Generators_full Davidson 

plugins/MRCC_Utils/mrcc_utils.irp.f

@@ -911,7 +911,7 @@ double precision function get_dij_index(II, i, s, Nint)
     get_dij_index = get_dij_index 
   else if(lambda_type == 3) then
     call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
-    call get_delta_e_dyall_fast(psi_ref(1,1,II),psi_non_ref(1,1,i),delta_e_final)
+    call get_delta_e_dyall(psi_ref(1,1,II),psi_non_ref(1,1,i),delta_e_final)
     get_dij_index = HIi * rho_mrpt(i, s) / delta_e_final(s)
   end if
 end function

plugins/MRPT/MRPT_Utils.main.irp.f

@@ -29,7 +29,7 @@ subroutine routine_3
   enddo
  enddo 
  if(save_heff_eigenvectors)then
-  call save_wavefunction_general(N_det_ref,N_states_diag,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors)
+  call save_wavefunction_general(N_det_ref,N_states,psi_ref,N_det_ref,CI_dressed_pt2_new_eigenvectors)
  endif
  if(N_states.gt.1)then
   print*, 'Energy differences : E(i) - E(0)'

plugins/MRPT_Utils/EZFIO.cfg

@@ -7,7 +7,7 @@ default: True
 
 [save_heff_eigenvectors]
 type: logical
-doc: If true, save the eigenvectors of the dressed matrix
+doc: If true, save the eigenvectors of the dressed matrix at the end of the MRPT calculation
 interface: ezfio,provider,ocaml
 default: False
 

plugins/MRPT_Utils/ezfio_interface.irp.f

@@ -1,42 +0,0 @@
-! DO NOT MODIFY BY HAND
-! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
-! from file /home/giner/qp_fork/quantum_package/src/MRPT_Utils/EZFIO.cfg
-
-
-BEGIN_PROVIDER [ logical, do_third_order_1h1p  ]
-  implicit none
-  BEGIN_DOC
-! If true, compute the third order contribution for the 1h1p
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  
-  call ezfio_has_mrpt_utils_do_third_order_1h1p(has)
-  if (has) then
-    call ezfio_get_mrpt_utils_do_third_order_1h1p(do_third_order_1h1p)
-  else
-    print *, 'mrpt_utils/do_third_order_1h1p not found in EZFIO file'
-    stop 1
-  endif
-
-END_PROVIDER
-
-BEGIN_PROVIDER [ logical, save_heff_eigenvectors  ]
-  implicit none
-  BEGIN_DOC
-! If true, save the eigenvectors of the dressed matrix
-  END_DOC
-
-  logical                        :: has
-  PROVIDE ezfio_filename
-  
-  call ezfio_has_mrpt_utils_save_heff_eigenvectors(has)
-  if (has) then
-    call ezfio_get_mrpt_utils_save_heff_eigenvectors(save_heff_eigenvectors)
-  else
-    print *, 'mrpt_utils/save_heff_eigenvectors not found in EZFIO file'
-    stop 1
-  endif
-
-END_PROVIDER

plugins/MRPT_Utils/psi_active_prov.irp.f

@@ -152,7 +152,7 @@ subroutine give_particles_in_virt_space(det_1,n_particles_spin,n_particles,parti
 
 end
 
-subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
+subroutine get_delta_e_dyall(det_1,det_2,delta_e_final)
  BEGIN_DOC
  ! routine that returns the delta_e with the Moller Plesset and Dyall operators
  !
@@ -170,7 +170,6 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
   use bitmasks
  double precision, intent(out) :: delta_e_final(N_states)
  integer(bit_kind), intent(in) :: det_1(N_int,2),det_2(N_int,2)
- double precision, intent(in) :: coef_array(N_states),hij
  integer :: i,j,k,l
  integer :: i_state
  
@@ -433,3 +432,4 @@ subroutine get_delta_e_dyall(det_1,det_2,coef_array,hij,delta_e_final)
 
 end
 
+