working on complex cipsi

src/cipsi/energy.irp.f

@@ -17,7 +17,11 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
      pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
    else if (h0_type == "HF") then
      do i=1,N_states
-       j = maxloc(abs(psi_coef(:,i)),1)
+       if (is_complex) then
+         j = maxloc(cdabs(psi_coef_complex(:,i)),1)
+       else
+         j = maxloc(abs(psi_coef(:,i)),1)
+       endif
        pt2_E0_denominator(i) = psi_det_hii(j)
      enddo
    else if (h0_type == "Barycentric") then

src/cipsi/pt2_stoch_routines.irp.f

@@ -140,7 +140,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
     pt2=0.d0
     variance=0.d0
     norm=0.d0
-    call ZMQ_selection(N_in, pt2, variance, norm)
+    call zmq_selection(N_in, pt2, variance, norm)
     error(:) = 0.d0
   else
 

src/cipsi/stochastic_cipsi.irp.f

@@ -36,7 +36,7 @@ subroutine run_stochastic_cipsi
   if (s2_eig) then
     call make_s2_eigenfunction
   endif
-  call diagonalize_CI
+  call diagonalize_ci
   call save_wavefunction
 
   call ezfio_has_hartree_fock_energy(has)
@@ -48,9 +48,15 @@ subroutine run_stochastic_cipsi
 
   if (N_det > N_det_max) then
     psi_det = psi_det_sorted
-    psi_coef = psi_coef_sorted
+    if (is_complex) then
-    N_det = N_det_max
+      psi_coef_complex = psi_coef_sorted_complex
-    soft_touch N_det psi_det psi_coef
+      N_det = N_det_max
+      soft_touch N_det psi_det psi_coef_complex
+    else
+      psi_coef = psi_coef_sorted
+      N_det = N_det_max
+      soft_touch N_det psi_det psi_coef
+    endif
     if (s2_eig) then
       call make_s2_eigenfunction
     endif
@@ -78,7 +84,7 @@ subroutine run_stochastic_cipsi
     pt2 = 0.d0
     variance = 0.d0
     norm = 0.d0
-    call ZMQ_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
+    call zmq_pt2(psi_energy_with_nucl_rep,pt2,relative_error,error, variance, &
       norm, to_select) ! Stochastic PT2 and selection
 
     do k=1,N_states

src/fci/fci.irp.f

@@ -37,7 +37,11 @@ program fci
   END_DOC
 
   if (.not.is_zmq_slave) then
-    PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
+    if (is_complex) then
+      PROVIDE psi_det psi_coef_complex mo_two_e_integrals_in_map
+    else
+      PROVIDE psi_det psi_coef mo_two_e_integrals_in_map
+    endif
 
     if (do_pt2) then
       call run_stochastic_cipsi

src/selectors_full/selectors.irp.f

@@ -30,8 +30,7 @@ BEGIN_PROVIDER [ integer, N_det_selectors]
   call write_int(6,N_det_selectors,'Number of selectors')
 END_PROVIDER
 
- BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
+BEGIN_PROVIDER [ integer(bit_kind), psi_selectors, (N_int,2,psi_selectors_size) ]
-&BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ]
   implicit none
   BEGIN_DOC
   ! Determinants on which we apply <i|H|psi> for perturbation.
@@ -44,6 +43,16 @@ END_PROVIDER
       psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
     enddo
   enddo
+
+END_PROVIDER
+
+BEGIN_PROVIDER [ double precision, psi_selectors_coef, (psi_selectors_size,N_states) ]
+  implicit none
+  BEGIN_DOC
+  ! Determinants on which we apply <i|H|psi> for perturbation.
+  END_DOC
+  integer                        :: i,k
+
   do k=1,N_states
     do i=1,N_det_selectors
       psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
@@ -52,4 +61,19 @@ END_PROVIDER
 
 END_PROVIDER
 
+BEGIN_PROVIDER [ complex*16, psi_selectors_coef_complex, (psi_selectors_size,N_states) ]
+  implicit none
+  BEGIN_DOC
+  ! Determinants on which we apply <i|H|psi> for perturbation.
+  END_DOC
+  integer                        :: i,k
+
+  do k=1,N_states
+    do i=1,N_det_selectors
+      psi_selectors_coef_complex(i,k) = psi_coef_sorted_complex(i,k)
+    enddo
+  enddo
+
+END_PROVIDER
+
 

src/selectors_utils/selectors.irp.f

@@ -32,3 +32,17 @@ BEGIN_PROVIDER [ double precision, psi_selectors_diag_h_mat, (psi_selectors_size
 END_PROVIDER
 
 
+BEGIN_PROVIDER [ complex*16, psi_selectors_coef_transp_complex, (N_states,psi_selectors_size) ]
+  implicit none
+  BEGIN_DOC
+  ! Transposed psi_selectors
+  END_DOC
+  integer                        :: i,k
+
+  do i=1,N_det_selectors
+    do k=1,N_states
+      psi_selectors_coef_transp_complex(k,i) = psi_selectors_coef_complex(i,k)
+    enddo
+  enddo
+END_PROVIDER
+