debugging

src/ao_one_e_ints/pot_ao_ints.irp.f

@@ -112,6 +112,10 @@ BEGIN_PROVIDER [complex*16, ao_integrals_n_e_complex, (ao_num,ao_num)]
   !
   !  :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle`
   END_DOC
+  print*,'error: ',irp_here
+  write(*,*) "test"
+  ao_integrals_n_e_complex(999,999) = 0.d0
+  call abort()
   if (read_ao_integrals_n_e) then
     call ezfio_get_ao_one_e_ints_ao_integrals_n_e_complex(ao_integrals_n_e_complex)
     print *,  'AO N-e integrals read from disk'

src/determinants/single_excitations.irp.f

@@ -10,10 +10,14 @@ BEGIN_PROVIDER [integer(bit_kind), ref_closed_shell_bitmask, (N_int,2)]
   ref_closed_shell_bitmask(i,1) = ref_bitmask(i,1)
   ref_closed_shell_bitmask(i,2) = ref_bitmask(i,2)
  enddo
- do i0 = elec_beta_num+1, elec_alpha_num
+ if (is_complex) then
-   i=occ(i0,1)
+   do
-   call clear_bit_to_integer(i,ref_closed_shell_bitmask(1,1),N_int)
+ else
- enddo
+   do i0 = elec_beta_num+1, elec_alpha_num
+     i=occ(i0,1)
+     call clear_bit_to_integer(i,ref_closed_shell_bitmask(1,1),N_int)
+   enddo
+ endif
 
 
 END_PROVIDER
@@ -159,7 +163,11 @@ subroutine get_single_excitation_from_fock(det_1,det_2,h,p,spin,phase,hij)
 
 end
 
-
+!============================================!
+!                                            !
+!                 complex                    !
+!                                            !
+!============================================!
 
 BEGIN_PROVIDER [complex*16, fock_op_cshell_ref_bitmask_cplx, (mo_num, mo_num) ]
  implicit none
@@ -304,3 +312,152 @@ subroutine get_single_excitation_from_fock_complex(det_1,det_2,h,p,spin,phase,hi
 
 end
 
+!============================================!
+!                                            !
+!                    kpts                    !
+!                                            !
+!============================================!
+
+BEGIN_PROVIDER [complex*16, fock_op_cshell_ref_bitmask_kpts, (mo_num_per_kpt, mo_num_per_kpt,kpt_num) ]
+ implicit none
+ integer :: i0,j0,i,j,k0,k
+ integer :: n_occ_ab(2)
+ integer :: occ(N_int*bit_kind_size,2)
+ integer :: n_occ_ab_virt(2)
+ integer :: occ_virt(N_int*bit_kind_size,2)
+ integer(bit_kind) :: key_test(N_int)
+ integer(bit_kind) :: key_virt(N_int,2)
+ complex*16 :: accu
+
+ call bitstring_to_list_ab(ref_closed_shell_bitmask, occ, n_occ_ab, N_int)
+ do i = 1, N_int
+  key_virt(i,1) = full_ijkl_bitmask(i)
+  key_virt(i,2) = full_ijkl_bitmask(i)
+  key_virt(i,1) = xor(key_virt(i,1),ref_closed_shell_bitmask(i,1))
+  key_virt(i,2) = xor(key_virt(i,2),ref_closed_shell_bitmask(i,2))
+ enddo
+ complex*16, allocatable :: array_coulomb(:),array_exchange(:)
+ allocate (array_coulomb(mo_num),array_exchange(mo_num))
+ call bitstring_to_list_ab(key_virt, occ_virt, n_occ_ab_virt, N_int)
+ ! docc ---> virt single excitations
+ do i0 = 1,  n_occ_ab(1)
+  i=occ(i0,1)
+  do j0 = 1, n_occ_ab_virt(1)
+   j = occ_virt(j0,1)
+   ! <ia|ja>
+   call get_mo_two_e_integrals_coulomb_ii_complex(i,j,mo_num,array_coulomb,mo_integrals_map,mo_integrals_map_2)
+   ! <ia|aj>
+   call get_mo_two_e_integrals_exch_ii_complex(i,j,mo_num,array_exchange,mo_integrals_map,mo_integrals_map_2)
+   accu = (0.d0,0.d0)
+   do k0 = 1, n_occ_ab(1)
+    k = occ(k0,1)
+    accu += 2.d0 * array_coulomb(k) - array_exchange(k)
+   enddo
+   fock_op_cshell_ref_bitmask_cplx(i,j) = accu + mo_one_e_integrals_complex(i,j)
+   !fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(accu) + mo_one_e_integrals_complex(j,i)
+   fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(fock_op_cshell_ref_bitmask_cplx(i,j))
+  enddo
+ enddo
+
+ ! virt ---> virt single excitations
+ do i0 = 1,  n_occ_ab_virt(1)
+  i=occ_virt(i0,1)
+  do j0 = 1, n_occ_ab_virt(1)
+   j = occ_virt(j0,1)
+   call get_mo_two_e_integrals_coulomb_ii_complex(i,j,mo_num,array_coulomb,mo_integrals_map,mo_integrals_map_2)
+   call get_mo_two_e_integrals_exch_ii_complex(i,j,mo_num,array_exchange,mo_integrals_map,mo_integrals_map_2)
+   accu = (0.d0,0.d0)
+   do k0 = 1, n_occ_ab(1)
+    k = occ(k0,1)
+    accu += 2.d0 * array_coulomb(k) - array_exchange(k)
+   enddo
+   fock_op_cshell_ref_bitmask_cplx(i,j) = accu+ mo_one_e_integrals_complex(i,j)
+   fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(accu)+ mo_one_e_integrals_complex(j,i)
+  enddo
+ enddo
+
+ ! docc ---> docc single excitations
+ do i0 = 1,  n_occ_ab(1)
+  i=occ(i0,1)
+  do j0 = 1, n_occ_ab(1)
+   j = occ(j0,1)
+   call get_mo_two_e_integrals_coulomb_ii_complex(i,j,mo_num,array_coulomb,mo_integrals_map,mo_integrals_map_2)
+   call get_mo_two_e_integrals_exch_ii_complex(i,j,mo_num,array_exchange,mo_integrals_map,mo_integrals_map_2)
+   accu = (0.d0,0.d0)
+   do k0 = 1, n_occ_ab(1)
+    k = occ(k0,1)
+    accu += 2.d0 * array_coulomb(k) - array_exchange(k)
+   enddo
+   fock_op_cshell_ref_bitmask_cplx(i,j) = accu+ mo_one_e_integrals_complex(i,j)
+   fock_op_cshell_ref_bitmask_cplx(j,i) = dconjg(accu)+ mo_one_e_integrals_complex(j,i)
+  enddo
+ enddo
+ deallocate(array_coulomb,array_exchange)
+
+END_PROVIDER
+
+subroutine get_single_excitation_from_fock_complex(det_1,det_2,h,p,spin,phase,hij)
+ use bitmasks
+ implicit none
+ integer,intent(in) :: h,p,spin
+ double precision, intent(in)  :: phase
+ integer(bit_kind), intent(in) :: det_1(N_int,2), det_2(N_int,2)
+ complex*16, intent(out) :: hij
+ integer(bit_kind) :: differences(N_int,2)
+ integer(bit_kind) :: hole(N_int,2)
+ integer(bit_kind) :: partcl(N_int,2)
+ integer :: occ_hole(N_int*bit_kind_size,2)
+ integer :: occ_partcl(N_int*bit_kind_size,2)
+ integer :: n_occ_ab_hole(2),n_occ_ab_partcl(2)
+ integer :: i0,i
+ complex*16 :: buffer_c(mo_num),buffer_x(mo_num)
+ do i=1, mo_num
+   buffer_c(i) = big_array_coulomb_integrals_complex(i,h,p)
+   buffer_x(i) = big_array_exchange_integrals_complex(i,h,p)
+ enddo
+ do i = 1, N_int
+  differences(i,1) = xor(det_1(i,1),ref_closed_shell_bitmask(i,1))
+  differences(i,2) = xor(det_1(i,2),ref_closed_shell_bitmask(i,2))
+  hole(i,1) = iand(differences(i,1),ref_closed_shell_bitmask(i,1))
+  hole(i,2) = iand(differences(i,2),ref_closed_shell_bitmask(i,2))
+  partcl(i,1) = iand(differences(i,1),det_1(i,1))
+  partcl(i,2) = iand(differences(i,2),det_1(i,2))
+ enddo
+ call bitstring_to_list_ab(hole, occ_hole, n_occ_ab_hole, N_int)
+ call bitstring_to_list_ab(partcl, occ_partcl, n_occ_ab_partcl, N_int)
+ hij = fock_op_cshell_ref_bitmask_cplx(h,p)
+ ! holes :: direct terms
+ do i0 = 1, n_occ_ab_hole(1)
+  i = occ_hole(i0,1)
+  hij -= buffer_c(i)
+ enddo
+ do i0 = 1, n_occ_ab_hole(2)
+  i = occ_hole(i0,2)
+  hij -= buffer_c(i)
+ enddo
+
+ ! holes :: exchange terms
+ do i0 = 1, n_occ_ab_hole(spin)
+  i = occ_hole(i0,spin)
+  hij += buffer_x(i)
+ enddo
+
+ ! particles :: direct terms
+ do i0 = 1, n_occ_ab_partcl(1)
+  i = occ_partcl(i0,1)
+  hij += buffer_c(i)
+ enddo
+ do i0 = 1, n_occ_ab_partcl(2)
+  i = occ_partcl(i0,2)
+  hij += buffer_c(i)
+ enddo
+
+ ! particles :: exchange terms
+ do i0 = 1, n_occ_ab_partcl(spin)
+  i = occ_partcl(i0,spin)
+  hij -= buffer_x(i)
+ enddo
+ hij = hij * phase
+
+end
+

src/mo_guess/pot_mo_ortho_cano_ints.irp.f

@@ -24,6 +24,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_cano_n_e_ints, (mo_num,mo_num)]
 END_PROVIDER
 
 BEGIN_PROVIDER [complex*16, ao_ortho_cano_n_e_ints_cplx, (mo_num,mo_num)]
+!todo: kpts
  implicit none
  integer :: i1,j1,i,j
  complex*16 :: c_i1,c_j1