From 7145a7d916782dc192f7c2d504684cfa035df446 Mon Sep 17 00:00:00 2001
From: Kevin Gasperich <kgasperich@gmail.com>
Date: Fri, 6 Mar 2020 09:00:30 -0600
Subject: [PATCH] fixed wrong types

---
 src/davidson/diagonalize_ci.irp.f          | 9 +++++----
 src/determinants/slater_rules.irp.f        | 2 +-
 src/mo_two_e_ints/map_integrals_cplx.irp.f | 2 +-
 3 files changed, 7 insertions(+), 6 deletions(-)

diff --git a/src/davidson/diagonalize_ci.irp.f b/src/davidson/diagonalize_ci.irp.f
index 13152fdd..740640c3 100644
--- a/src/davidson/diagonalize_ci.irp.f
+++ b/src/davidson/diagonalize_ci.irp.f
@@ -312,8 +312,8 @@ END_PROVIDER
        do j=1,N_det
          H_prime(j,j) = H_prime(j,j) + alpha*(s_z2_sz - expected_s2)
        enddo
-       call lapack_diag(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det)
-       ci_electronic_energy_complex(:) = 0.d0
+       call lapack_diag_complex(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det)
+       ci_electronic_energy_complex(:) = (0.d0,0.d0)
        i_state = 0
        allocate (s2_eigvalues(N_det))
        allocate(index_good_state_array(N_det),good_state_array(N_det))
@@ -399,9 +399,10 @@ END_PROVIDER
        ci_electronic_energy_complex(k) = 0.d0
        do j=1,N_det
          do i=1,N_det
+           !todo: accumulate imag parts to test? (should sum to zero)
            ci_electronic_energy_complex(k) +=                                &
-               ci_eigenvectors_complex(i,k) * ci_eigenvectors_complex(j,k) *         &
-               H_matrix_all_dets_complex(i,j)
+               dble(dconjg(ci_eigenvectors_complex(i,k)) * ci_eigenvectors_complex(j,k) *  &
+               H_matrix_all_dets_complex(i,j))
          enddo
        enddo
      enddo
diff --git a/src/determinants/slater_rules.irp.f b/src/determinants/slater_rules.irp.f
index be82516a..29bd8b23 100644
--- a/src/determinants/slater_rules.irp.f
+++ b/src/determinants/slater_rules.irp.f
@@ -2522,7 +2522,7 @@ subroutine i_H_j_verbose_complex(key_i,key_j,Nint,hij,hmono,hdouble,phase)
   double precision               :: diag_H_mat_elem
   integer                        :: n_occ_ab(2)
   logical                        :: has_mipi(Nint*bit_kind_size)
-  double precision               :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
+  complex*16               :: mipi(Nint*bit_kind_size), miip(Nint*bit_kind_size)
   PROVIDE mo_two_e_integrals_in_map mo_integrals_map
 
   ASSERT (Nint > 0)
diff --git a/src/mo_two_e_ints/map_integrals_cplx.irp.f b/src/mo_two_e_ints/map_integrals_cplx.irp.f
index 67adec82..2156e103 100644
--- a/src/mo_two_e_ints/map_integrals_cplx.irp.f
+++ b/src/mo_two_e_ints/map_integrals_cplx.irp.f
@@ -398,7 +398,7 @@ subroutine get_mo_two_e_integrals_exch_ii_complex(k,l,sze,out_val,map,map2)
   ! if l<k, then same maps as above, but take complex conjugate
   END_DOC
   integer, intent(in)            :: k,l, sze
-  double precision, intent(out)  :: out_val(sze)
+  complex*16, intent(out)  :: out_val(sze)
   type(map_type), intent(inout)  :: map,map2
   integer                        :: i,klmin,klmax
   integer(key_kind)              :: hash(sze),hash_re(sze),hash_im(sze)