complex determinants

src/determinants/single_excitation_two_e.irp.f

@@ -133,4 +133,138 @@ BEGIN_PROVIDER [double precision, fock_wee_closed_shell, (mo_num, mo_num) ]
 
 END_PROVIDER
 
+subroutine single_excitation_wee_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
+ 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_wee_closed_shell_complex(h,p)
+ ! holes :: direct terms
+ do i0 = 1, n_occ_ab_hole(1)
+  i = occ_hole(i0,1)
+  hij -= big_array_coulomb_integrals_complex(i,h,p) ! get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
+ enddo
+ do i0 = 1, n_occ_ab_hole(2)
+  i = occ_hole(i0,2)
+  hij -= big_array_coulomb_integrals_complex(i,h,p) !get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
+ enddo
+
+ ! holes :: exchange terms
+ do i0 = 1, n_occ_ab_hole(spin)
+  i = occ_hole(i0,spin)
+  hij += big_array_exchange_integrals_complex(i,h,p) ! get_mo_two_e_integral_schwartz(h,i,i,p,mo_integrals_map)
+ enddo
+
+ ! particles :: direct terms
+ do i0 = 1, n_occ_ab_partcl(1)
+  i = occ_partcl(i0,1)
+  hij += big_array_coulomb_integrals_complex(i,h,p)!get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
+ enddo
+ do i0 = 1, n_occ_ab_partcl(2)
+  i = occ_partcl(i0,2)
+  hij += big_array_coulomb_integrals_complex(i,h,p) !get_mo_two_e_integral_schwartz(h,i,p,i,mo_integrals_map)
+ enddo
+
+ ! particles :: exchange terms
+ do i0 = 1, n_occ_ab_partcl(spin)
+  i = occ_partcl(i0,spin)
+  hij -= big_array_exchange_integrals_complex(i,h,p)!get_mo_two_e_integral_schwartz(h,i,i,p,mo_integrals_map)
+ enddo
+ hij = hij * phase
+
+end
+
+
+BEGIN_PROVIDER [complex*16, fock_wee_closed_shell_complex, (mo_num, mo_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 :: 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)
+   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_wee_closed_shell_complex(i,j) = accu
+   fock_wee_closed_shell_complex(j,i) = dconjg(accu)
+  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_wee_closed_shell_complex(i,j) = accu
+   fock_wee_closed_shell_complex(j,i) = dconjg(accu)
+  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_wee_closed_shell_complex(i,j) = accu
+   fock_wee_closed_shell_complex(j,i) = dconjg(accu)
+  enddo
+ enddo
+
+END_PROVIDER
+
 

src/utils_complex/qp2-pbc-diff.txt

@@ -24,7 +24,6 @@ determinants:
            need to modify ocaml for psi_coef_complex_qp_edit?
            save_wavefunction_specified? qp_edit save? (wrong for real?)
   (done) energy.irp.f
-           needs diag_h_mat_elem function to be modified for complex
   (????) example.irp.f
   (****) EZFIO.cfg
   (done) filter_connected.irp.f
@@ -46,7 +45,7 @@ determinants:
            made copies of needed functions for complex
            still need to do implementation
   (done) single_excitations.irp.f
-  (****) single_excitation_two_e.irp.f
+  (done?)single_excitation_two_e.irp.f
   (****) slater_rules.irp.f
            made copies of needed functions for complex
            still need to do implementation
@@ -59,6 +58,7 @@ determinants:
            new provider for psi_bilinear_matrix_values_complex
            same for bilinear matrix transp (no conjugate)
            done except for specific functions that are commented with todo
+           remaining functions aren't called anywhere, so don't worry about them for now
   (****) two_e_density_matrix.irp.pouet
   (done) utils.irp.f
   (****) zmq.irp.f