Renaming complex -> cplx

2024-11-07 14:03:37 +01:00 · 2020-03-05 09:06:29 +01:00 · 2020-03-05 09:06:29 +01:00 · 717b35cf38
commit 717b35cf38
parent d19aee172c
36 changed files with 12 additions and 10 deletions
--- a/2
+++ b/2
@ -245,3 +245,5 @@ qp_name fock_operator_closed_shell_ref_bitmask_complex -r fock_op_cshell_ref_bit
 qp_name ao_ortho_canonical_coef_inv -r ao_ortho_cano_coef_inv
 qp_name ao_ortho_cano_to_ao_complex -r ao_ortho_cano_to_ao_cplx
 qp_name ao_ortho_lowdin_nucl_elec_integrals_complex -r ao_ortho_lowdin_n_e_ints_cplx
+qp_name ao_ortho_canonical_nucl_elec_integrals_complex -r ao_ortho_cano_n_e_ints_cplx
+qp_name ao_ortho_canonical_nucl_elec_integrals -r ao_ortho_cano_n_e_ints
--- a/src/ao_basis/aos_complex.irp.f
+++ b/src/ao_basis/aos_complex.irp.f
--- a/src/ao_two_e_ints/map_integrals_complex.irp.f
+++ b/src/ao_two_e_ints/map_integrals_complex.irp.f
--- a/src/determinants/density_matrix_complex.irp.f
+++ b/src/determinants/density_matrix_complex.irp.f
--- a/src/determinants/determinants_complex.irp.f
+++ b/src/determinants/determinants_complex.irp.f
--- a/src/determinants/psi_cas_complex.irp.f
+++ b/src/determinants/psi_cas_complex.irp.f
--- a/src/determinants/s2_complex.irp.f
+++ b/src/determinants/s2_complex.irp.f
--- a/src/hartree_fock/fock_matrix_hf_complex.irp.f
+++ b/src/hartree_fock/fock_matrix_hf_complex.irp.f
--- a/src/mo_basis/mos_complex.irp.f
+++ b/src/mo_basis/mos_complex.irp.f
--- a/src/mo_basis/utils_complex.irp.f
+++ b/src/mo_basis/utils_complex.irp.f
--- a/src/mo_guess/mo_ortho_lowdin_complex.irp.f
+++ b/src/mo_guess/mo_ortho_lowdin_complex.irp.f
--- a/src/mo_guess/pot_mo_ortho_canonical_ints.irp.f
+++ b/src/mo_guess/pot_mo_ortho_canonical_ints.irp.f
@ -1,20 +1,20 @@
-BEGIN_PROVIDER [double precision, ao_ortho_canonical_nucl_elec_integrals, (mo_num,mo_num)]
+BEGIN_PROVIDER [double precision, ao_ortho_cano_n_e_ints, (mo_num,mo_num)]
 implicit none
 integer :: i1,j1,i,j
 double precision :: c_i1,c_j1

- ao_ortho_canonical_nucl_elec_integrals = 0.d0
+ ao_ortho_cano_n_e_ints = 0.d0
 !$OMP PARALLEL DO DEFAULT(none) &
 !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
 !$OMP SHARED(mo_num,ao_num,ao_ortho_canonical_coef, &
- !$OMP   ao_ortho_canonical_nucl_elec_integrals, ao_integrals_n_e)
+ !$OMP   ao_ortho_cano_n_e_ints, ao_integrals_n_e)
 do i = 1, mo_num
   do j = 1, mo_num
    do i1 = 1,ao_num
     c_i1 = ao_ortho_canonical_coef(i1,i)
     do j1 = 1,ao_num
       c_j1 = c_i1*ao_ortho_canonical_coef(j1,j)
-       ao_ortho_canonical_nucl_elec_integrals(j,i) = ao_ortho_canonical_nucl_elec_integrals(j,i) + &
+       ao_ortho_cano_n_e_ints(j,i) = ao_ortho_cano_n_e_ints(j,i) + &
                                           c_j1 * ao_integrals_n_e(j1,i1)
     enddo
    enddo
@ -23,24 +23,24 @@ BEGIN_PROVIDER [double precision, ao_ortho_canonical_nucl_elec_integrals, (mo_nu
 !$OMP END PARALLEL DO
 END_PROVIDER

-BEGIN_PROVIDER [complex*16, ao_ortho_canonical_nucl_elec_integrals_complex, (mo_num,mo_num)]
+BEGIN_PROVIDER [complex*16, ao_ortho_cano_n_e_ints_cplx, (mo_num,mo_num)]
 implicit none
 integer :: i1,j1,i,j
 complex*16 :: c_i1,c_j1

- ao_ortho_canonical_nucl_elec_integrals_complex = (0.d0,0.d0)
+ ao_ortho_cano_n_e_ints_cplx = (0.d0,0.d0)
 !$OMP PARALLEL DO DEFAULT(none) &
 !$OMP PRIVATE(i,j,i1,j1,c_j1,c_i1) &
 !$OMP SHARED(mo_num,ao_num,ao_ortho_canonical_coef_complex, &
- !$OMP   ao_ortho_canonical_nucl_elec_integrals_complex, ao_integrals_n_e_complex)
+ !$OMP   ao_ortho_cano_n_e_ints_cplx, ao_integrals_n_e_complex)
 do i = 1, mo_num
   do j = 1, mo_num
    do i1 = 1,ao_num
     c_i1 = ao_ortho_canonical_coef_complex(i1,i)
     do j1 = 1,ao_num
       c_j1 = c_i1*dconjg(ao_ortho_canonical_coef_complex(j1,j))
-       ao_ortho_canonical_nucl_elec_integrals_complex(j,i) = &
-               ao_ortho_canonical_nucl_elec_integrals_complex(j,i) + &
+       ao_ortho_cano_n_e_ints_cplx(j,i) = &
+               ao_ortho_cano_n_e_ints_cplx(j,i) + &
                c_j1 * ao_integrals_n_e_complex(j1,i1)
     enddo
    enddo
--- a/src/mo_one_e_ints/ao_to_mo_complex.irp.f
+++ b/src/mo_one_e_ints/ao_to_mo_complex.irp.f
--- a/src/mo_one_e_ints/kin_mo_ints_complex.irp.f
+++ b/src/mo_one_e_ints/kin_mo_ints_complex.irp.f
--- a/src/mo_one_e_ints/mo_one_e_ints_complex.irp.f
+++ b/src/mo_one_e_ints/mo_one_e_ints_complex.irp.f
--- a/src/mo_one_e_ints/pot_mo_ints_complex.irp.f
+++ b/src/mo_one_e_ints/pot_mo_ints_complex.irp.f
--- a/src/mo_one_e_ints/pot_mo_pseudo_ints_complex.irp.f
+++ b/src/mo_one_e_ints/pot_mo_pseudo_ints_complex.irp.f
--- a/src/mo_two_e_ints/four_idx_novvvv_complex.irp.f
+++ b/src/mo_two_e_ints/four_idx_novvvv_complex.irp.f
--- a/src/mo_two_e_ints/map_integrals_complex.irp.f
+++ b/src/mo_two_e_ints/map_integrals_complex.irp.f
--- a/src/mo_two_e_ints/mo_bi_integrals_complex.irp.f
+++ b/src/mo_two_e_ints/mo_bi_integrals_complex.irp.f
--- a/src/nuclei/kconserv_complex.irp.f
+++ b/src/nuclei/kconserv_complex.irp.f
--- a/src/scf_utils/diagonalize_fock_complex.irp.f
+++ b/src/scf_utils/diagonalize_fock_complex.irp.f
--- a/src/scf_utils/diis_complex.irp.f
+++ b/src/scf_utils/diis_complex.irp.f
--- a/src/scf_utils/fock_matrix_complex.irp.f
+++ b/src/scf_utils/fock_matrix_complex.irp.f
--- a/src/scf_utils/huckel_complex.irp.f
+++ b/src/scf_utils/huckel_complex.irp.f
--- a/src/scf_utils/print_debug_scf_complex.irp.f
+++ b/src/scf_utils/print_debug_scf_complex.irp.f
--- a/src/scf_utils/roothaan_hall_scf_complex.irp.f
+++ b/src/scf_utils/roothaan_hall_scf_complex.irp.f
--- a/src/scf_utils/scf_density_matrix_ao_complex.irp.f
+++ b/src/scf_utils/scf_density_matrix_ao_complex.irp.f
--- a/src/utils_complex/dump_ao_1e_complex.irp.f
+++ b/src/utils_complex/dump_ao_1e_complex.irp.f
--- a/src/utils_complex/dump_ao_2e_complex.irp.f
+++ b/src/utils_complex/dump_ao_2e_complex.irp.f
--- a/src/utils_complex/dump_mo_2e_complex.irp.f
+++ b/src/utils_complex/dump_mo_2e_complex.irp.f
--- a/src/utils_complex/export_integrals_ao_complex.irp.f
+++ b/src/utils_complex/export_integrals_ao_complex.irp.f
--- a/src/utils_complex/import_ao_2e_complex.irp.f
+++ b/src/utils_complex/import_ao_2e_complex.irp.f
--- a/src/utils_complex/import_integrals_ao_complex.irp.f
+++ b/src/utils_complex/import_integrals_ao_complex.irp.f
--- a/src/utils_complex/import_mo_coef_complex.irp.f
+++ b/src/utils_complex/import_mo_coef_complex.irp.f
--- a/src/utils_complex/qp2-pbc-diff.txt
+++ b/src/utils_complex/qp2-pbc-diff.txt
@ -446,7 +446,7 @@ src/mo_guess/mo_ortho_lowdin_complex.irp.f
 	[complex*16, ao_ortho_lowdin_overlap_complex, (ao_num,ao_num)]

 src/mo_guess/pot_mo_ortho_canonical_ints.irp.f
-	[complex*16, ao_ortho_canonical_nucl_elec_integrals_complex, (mo_num,mo_num)]
+	[complex*16, ao_ortho_cano_n_e_ints_cplx, (mo_num,mo_num)]
 src/mo_guess/pot_mo_ortho_lowdin_ints.irp.f
 	[complex*16, ao_ortho_lowdin_n_e_ints_cplx, (mo_num,mo_num)]