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fixed wrong types

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This commit is contained in:
Kevin Gasperich 2020-03-06 09:00:30 -06:00
parent 8bfac5669a
commit 7145a7d916
3 changed files with 7 additions and 6 deletions
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9
src/davidson/diagonalize_ci.irp.f
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@ -312,8 +312,8 @@ END_PROVIDER
do j=1,N_det do j=1,N_det
H_prime(j,j) = H_prime(j,j) + alpha*(s_z2_sz - expected_s2) H_prime(j,j) = H_prime(j,j) + alpha*(s_z2_sz - expected_s2)
enddo enddo
call lapack_diag(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det) call lapack_diag_complex(eigenvalues,eigenvectors,H_prime,size(H_prime,1),N_det)
ci_electronic_energy_complex(:) = 0.d0 ci_electronic_energy_complex(:) = (0.d0,0.d0)
i_state = 0 i_state = 0
allocate (s2_eigvalues(N_det)) allocate (s2_eigvalues(N_det))
allocate(index_good_state_array(N_det),good_state_array(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 ci_electronic_energy_complex(k) = 0.d0
do j=1,N_det do j=1,N_det
do i=1,N_det do i=1,N_det
!todo: accumulate imag parts to test? (should sum to zero)
ci_electronic_energy_complex(k) += & ci_electronic_energy_complex(k) += &
ci_eigenvectors_complex(i,k) * ci_eigenvectors_complex(j,k) * & dble(dconjg(ci_eigenvectors_complex(i,k)) * ci_eigenvectors_complex(j,k) * &
H_matrix_all_dets_complex(i,j) H_matrix_all_dets_complex(i,j))
enddo enddo
enddo enddo
enddo enddo

2
src/determinants/slater_rules.irp.f
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@ -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 double precision :: diag_H_mat_elem
integer :: n_occ_ab(2) integer :: n_occ_ab(2)
logical :: has_mipi(Nint*bit_kind_size) 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 PROVIDE mo_two_e_integrals_in_map mo_integrals_map
ASSERT (Nint > 0) ASSERT (Nint > 0)

2
src/mo_two_e_ints/map_integrals_cplx.irp.f
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@ -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 ! if l<k, then same maps as above, but take complex conjugate
END_DOC END_DOC
integer, intent(in) :: k,l, sze 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 type(map_type), intent(inout) :: map,map2
integer :: i,klmin,klmax integer :: i,klmin,klmax
integer(key_kind) :: hash(sze),hash_re(sze),hash_im(sze) integer(key_kind) :: hash(sze),hash_re(sze),hash_im(sze)