Introduces full_ci_dressed

plugins/Full_CI/H_apply.irp.f

@@ -30,25 +30,8 @@ s.unset_openmp()
 print s
 
 
-s = H_apply("select_mono_delta_rho")
-s.unset_double_excitations()
-s.set_selection_pt2("delta_rho_one_point")
-s.unset_openmp()
-print s
-
-s = H_apply("pt2_mono_delta_rho")
-s.unset_double_excitations()
-s.set_perturbation("delta_rho_one_point")
-s.unset_openmp()
-print s
-
-s = H_apply("select_mono_di_delta_rho")
-s.set_selection_pt2("delta_rho_one_point")
-s.unset_openmp()
-print s
-
-s = H_apply("pt2_mono_di_delta_rho")
-s.set_perturbation("delta_rho_one_point")
+s = H_apply_zmq("FCI_PT2_dressed")
+s.set_perturbation_dressed("epstein_nesbet_2x2")
 s.unset_openmp()
 print s
 

plugins/Generators_full/generators.irp.f

@@ -30,7 +30,7 @@ END_PROVIDER
  ! Hartree-Fock determinant
  END_DOC
  integer                        :: i, k
- do i=1,N_det
+ do i=1,N_det_generators
    do k=1,N_int
      psi_det_generators(k,1,i) = psi_det_sorted(k,1,i)
      psi_det_generators(k,2,i) = psi_det_sorted(k,2,i)

scripts/generate_h_apply.py

@@ -393,13 +393,10 @@ class H_apply_zmq(H_apply):
   double precision, intent(inout):: pt2(N_st) 
   double precision, intent(inout):: norm_pert(N_st) 
   double precision, intent(inout):: H_pert_diag(N_st)
-  double precision               :: delta_pt2(N_st), norm_psi(N_st), pt2_old(N_st)
-  PROVIDE N_det_generators 
   do k=1,N_st
     pt2(k) = 0.d0
     norm_pert(k) = 0.d0
     H_pert_diag(k) = 0.d0
-    norm_psi(k) = 0.d0
   enddo
      """ 
      self.data["copy_buffer"] = """
@@ -412,6 +409,21 @@ class H_apply_zmq(H_apply):
   enddo
      """
 
+  def set_perturbation_dressed(self,pert):
+     H_apply.set_perturbation(self,pert)
+     self.data["printout_now"] = ""
+     self.data["printout_always"] = ""
+     self.data["decls_main"] = """  integer, intent(in)            :: N_st 
+  double precision, intent(inout):: pt2(N_st*N_det_generators) 
+  double precision, intent(inout):: norm_pert(N_st*N_det_generators) 
+  double precision, intent(inout):: H_pert_diag(N_st*N_det_generators)
+     """ 
+     self.data["copy_buffer"] = """
+  pt2 = reshape(pt2_generators, (/ N_states * N_det_generators /))
+  norm_pert = reshape(norm_pert_generators, (/ N_states * N_det_generators /))
+  H_pert_diag = reshape(H_pert_diag_generators, (/ N_states * N_det_generators /))
+     """
+
   def set_selection_pt2(self,pert):
      H_apply.set_selection_pt2(self,pert)
      self.data["skip"] = """

src/Determinants/davidson.irp.f

@@ -65,6 +65,57 @@ subroutine davidson_diag(dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
   deallocate (H_jj)
 end
 
+subroutine davidson_diag_dressed(dressing,dets_in,u_in,energies,dim_in,sze,N_st,Nint,iunit)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Davidson diagonalization with diagonal dressing.
+  !
+  ! dets_in : bitmasks corresponding to determinants
+  !
+  ! u_in : guess coefficients on the various states. Overwritten
+  !   on exit
+  !
+  ! dim_in : leftmost dimension of u_in
+  !
+  ! sze : Number of determinants
+  !
+  ! N_st : Number of eigenstates
+  !
+  ! iunit : Unit number for the I/O
+  !
+  ! Initial guess vectors are not necessarily orthonormal
+  END_DOC
+  integer, intent(in)            :: dim_in, sze, N_st, Nint, iunit
+  double precision, intent(in)   :: dressing(dim_in)
+  integer(bit_kind), intent(in)  :: dets_in(Nint,2,sze)
+  double precision, intent(inout) :: u_in(dim_in,N_st)
+  double precision, intent(out)  :: energies(N_st)
+  double precision, allocatable  :: H_jj(:)
+  
+  double precision               :: diag_h_mat_elem
+  integer                        :: i
+  ASSERT (N_st > 0)
+  ASSERT (sze > 0)
+  ASSERT (Nint > 0)
+  ASSERT (Nint == N_int)
+  PROVIDE mo_bielec_integrals_in_map
+  allocate(H_jj(sze))
+  
+  !$OMP PARALLEL DEFAULT(NONE)                                       &
+      !$OMP  SHARED(sze,H_jj,dets_in,dressing,Nint)                  &
+      !$OMP  PRIVATE(i)
+  !$OMP DO SCHEDULE(guided)
+  do i=1,sze
+    H_jj(i) = diag_h_mat_elem(dets_in(1,1,i),Nint) + dressing(i)
+  enddo
+  !$OMP END DO 
+  !$OMP END PARALLEL
+
+  call davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,Nint,iunit)
+  deallocate (H_jj)
+end
+
 
 logical function det_inf(key1, key2, Nint)
   use bitmasks

src/Determinants/slater_rules.irp.f

@@ -1628,7 +1628,7 @@ subroutine H_u_0(v_0,u_0,H_jj,n,keys_tmp,Nint)
   
   !$OMP PARALLEL DEFAULT(NONE)                                       &
       !$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i)&
-      !$OMP SHARED(n,H_jj,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version)
+      !$OMP SHARED(n,u_0,keys_tmp,Nint,v_0,sorted,shortcut,sort_idx,version)
   allocate(vt(n))
   Vt = 0.d0