Missing file

ocaml/qptypes_generator.ml

@@ -58,7 +58,7 @@ let input_data = "
 
 * Det_number_max : int 
   assert (x > 0) ; 
-  if (x > 10000000000) then
+  if (x > 10_00_000_000) then
     warning \"More than 10 billion determinants\";
 
 * States_number : int 
@@ -142,18 +142,18 @@ let input_data = "
 let input_ezfio = "
 * MO_number : int
   mo_basis_mo_tot_num
-  1 : 10000
-  More than 10000 MOs
+  1 : 10_000
+  More than 10_000 MOs
 
 * AO_number : int
   ao_basis_ao_num
-  1 : 10000
-  More than 10000 AOs
+  1 : 10_000
+  More than 10_000 AOs
 
 * Nucl_number : int
   nuclei_nucl_num
-  1 : 10000
-  More than 10000 nuclei
+  1 : 10_000
+  More than 10_000 nuclei
 
 * N_int_number : int
   determinants_n_int
@@ -162,8 +162,8 @@ let input_ezfio = "
 
 * Det_number : int
   determinants_n_det
-  1 : 10000000000
-  More than 10 billion of determinants
+  1 : 10_000_000_000
+  More than 10 billion determinants
 
 "
 

plugins/Perturbation/dipole_moment.irp.f

@@ -1,75 +0,0 @@
-subroutine pt2_dipole_moment_z(det_pert,c_pert,e_2_pert,H_pert_diag,Nint,ndet,n_st,minilist,idx_minilist,N_minilist)
-  use bitmasks
-  implicit none
-  integer, intent(in)            :: Nint,ndet,n_st
-  integer(bit_kind), intent(in)  :: det_pert(Nint,2)
-  double precision , intent(out) :: c_pert(n_st),e_2_pert(n_st),H_pert_diag(N_st)
-  double precision               :: i_O1_psi_array(N_st)
-  double precision               :: i_H_psi_array(N_st)
-  
-  integer, intent(in)            :: N_minilist
-  integer, intent(in)            :: idx_minilist(0:N_det_selectors)
-  integer(bit_kind), intent(in)  :: minilist(Nint,2,N_det_selectors)
-  
-  BEGIN_DOC
-  ! compute the perturbatibe contribution to the dipole moment of one determinant
-  !
-  ! for the various n_st states, at various level of theory.
-  !
-  ! c_pert(i) = <psi(i)|H|det_pert>/(<psi(i)|H|psi(i)> - <det_pert|H|det_pert>)
-  !
-  ! e_2_pert(i) = c_pert(i) * <det_pert|Z|psi(i)>
-  !
-  ! H_pert_diag(i) = c_pert(i)^2 * <det_pert|Z|det_pert>
-  !
-  ! To get the contribution of the first order : 
-  !
-  ! <Z_1> = sum(over i)  e_2_pert(i) 
-  !
-  ! To get the contribution of the diagonal elements of the second order : 
-  !
-  ! [ <Z_0> + <Z_1> + sum(over i)  H_pert_diag(i) ] / [1. + sum(over i) c_pert(i) **2]
-  !
-  END_DOC
-  
-  integer                        :: i,j
-  double precision               :: diag_H_mat_elem
-  integer                        :: exc(0:2,2,2)
-  integer                        :: degree
-  double precision               :: phase,delta_e,h,oii,diag_o1_mat_elem
-  integer                        :: h1,h2,p1,p2,s1,s2
-  ASSERT (Nint == N_int)
-  ASSERT (Nint > 0)
-
-! call get_excitation_degree(HF_bitmask,det_pert,degree,N_int)
-! if(degree.gt.degree_max_generators+1)then
-!  H_pert_diag = 0.d0
-!  e_2_pert = 0.d0
-!  c_pert = 0.d0
-!  return
-! endif
-
-  call i_O1_psi(mo_dipole_z,det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_O1_psi_array)
-  !call i_H_psi(det_pert,psi_selectors,psi_selectors_coef,Nint,N_det_selectors,psi_selectors_size,N_st,i_H_psi_array)
-  call i_H_psi_minilist(det_pert,minilist,idx_minilist,N_minilist,psi_selectors_coef,Nint,N_minilist,psi_selectors_size,N_st,i_H_psi_array)
-  
-  h = diag_H_mat_elem(det_pert,Nint)
-  oii = diag_O1_mat_elem(mo_dipole_z,det_pert,N_int)
-
-
-  do i =1,N_st
-    if(CI_electronic_energy(i)>h.and.CI_electronic_energy(i).ne.0.d0)then
-      c_pert(i) = -1.d0
-      e_2_pert(i) = selection_criterion*selection_criterion_factor*2.d0
-    else if  (dabs(CI_electronic_energy(i) - h) > 1.d-6) then
-        c_pert(i) = i_H_psi_array(i) / (CI_electronic_energy(i) - h)
-        e_2_pert(i) = c_pert(i) * (i_O1_psi_array(i)+i_O1_psi_array(i) ) 
-        H_pert_diag(i) = e_2_pert(i) + c_pert(i) * c_pert(i) * oii
-    else
-      c_pert(i) = -1.d0
-      e_2_pert(i) = -dabs(i_H_psi_array(i))
-      H_pert_diag(i) = c_pert(i) * i_O1_psi_array(i)
-    endif
-  enddo
-end
-

plugins/Psiref_CAS/NEEDED_CHILDREN_MODULES

@@ -1 +1 @@
-Psiref_Utils DavidsonUndressed
+Psiref_Utils 

plugins/mrcepa0/dressing_vector.irp.f

@@ -0,0 +1,29 @@
+ BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
+&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
+ implicit none
+ BEGIN_DOC
+ ! Null dressing vectors
+ END_DOC
+ dressing_column_h(:,:) = 0.d0
+ dressing_column_s(:,:) = 0.d0
+
+ integer :: i,ii,k,j,jj, l
+ double precision :: f, tmp
+ double precision, external :: u_dot_v
+
+ do k=1,N_states
+   l = dressed_column_idx(k)
+   f = 1.d0/psi_coef(l,k)
+   do jj = 1, n_det_non_ref
+     j = idx_non_ref(jj)
+     dressing_column_h(j,k) = delta_ij   (k,jj)
+     dressing_column_s(j,k) = delta_ij_s2(k,jj)
+   enddo
+   tmp = u_dot_v(dressing_column_h(1,k), psi_coef(1,k), N_det)
+   dressing_column_h(l,k) -= tmp * f
+   tmp = u_dot_v(dressing_column_s(1,k), psi_coef(1,k), N_det)
+   dressing_column_s(l,k) -= tmp * f
+ enddo
+
+END_PROVIDER
+