Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev

src/cipsi/EZFIO.cfg

@@ -3,3 +3,28 @@ type: logical
 doc: If true, computes the one- and two-body rdms with perturbation theory
 interface: ezfio,provider,ocaml
 default: False
+
+[seniority_max]
+type: integer
+doc: Maximum number of allowed open shells. Using -1 selects all determinants
+interface: ezfio,ocaml,provider
+default: -1
+
+[excitation_max]
+type: integer
+doc: Maximum number of excitation with respect to the Hartree-Fock determinant. Using -1 selects all determinants
+interface: ezfio,ocaml,provider
+default: -1
+
+[excitation_alpha_max]
+type: integer
+doc: Maximum number of excitation for alpha determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants
+interface: ezfio,ocaml,provider
+default: -1
+
+[excitation_beta_max]
+type: integer
+doc: Maximum number of excitation for beta determinants with respect to the Hartree-Fock determinant. Using -1 selects all determinants
+interface: ezfio,ocaml,provider
+default: -1
+

src/cipsi/selection.irp.f

@@ -678,11 +678,6 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
   double precision :: delta_E, val, Hii, w, tmp, alpha_h_psi
   double precision, external :: diag_H_mat_elem_fock
   double precision :: E_shift
-
-  logical, external :: detEq
-  double precision, allocatable :: values(:)
-  integer, allocatable          :: keys(:,:)
-  integer                       :: nkeys
   double precision :: s_weight(N_states,N_states)
   do jstate=1,N_states
     do istate=1,N_states
@@ -761,6 +756,36 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
         if (.not.is_a_1h1p(det)) cycle
       endif
 
+      if (seniority_max >= 0) then
+        integer :: s
+        s = 0
+        do k=1,N_int
+          s = s + popcnt(ieor(det(k,1),det(k,2)))
+        enddo
+
+        if (s > seniority_max) cycle
+      endif
+
+
+      if (excitation_max >= 0) then
+        integer :: degree
+        call get_excitation_degree(ref_bitmask(1,1),det(1,1),degree,N_int)
+        if (degree > excitation_max) cycle
+      endif
+
+
+      if (excitation_alpha_max >= 0) then
+        call get_excitation_degree_spin(ref_bitmask(1,1),det(1,1),degree,N_int)
+        if (degree > excitation_alpha_max) cycle
+      endif
+
+
+      if (excitation_beta_max >= 0) then
+        call get_excitation_degree_spin(ref_bitmask(1,2),det(1,2),degree,N_int)
+        if (degree > excitation_beta_max) cycle
+      endif
+
+
       Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
 
       w = 0d0
@@ -822,6 +847,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
       endif
 
 
+
 !      ! Gram-Schmidt using input overlap matrix
 !      do istate=1,N_states
 !        do jstate=1,istate-1
@@ -900,6 +926,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
 
 !      w = dble(n) * w
 
+
       if(w <= buf%mini) then
         call add_to_selection_buffer(buf, det, w)
       end if

src/fci/EZFIO.cfg

@@ -10,4 +10,3 @@ doc: Calculated |FCI| energy + |PT2|
 interface: ezfio
 size: (determinants.n_states)
 
-