diff --git a/REPLACE b/REPLACE index f59c99b3..ba027024 100755 --- a/REPLACE +++ b/REPLACE @@ -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 diff --git a/src/ao_basis/aos_complex.irp.f b/src/ao_basis/aos_cplx.irp.f similarity index 100% rename from src/ao_basis/aos_complex.irp.f rename to src/ao_basis/aos_cplx.irp.f diff --git a/src/ao_two_e_ints/map_integrals_complex.irp.f b/src/ao_two_e_ints/map_integrals_cplx.irp.f similarity index 100% rename from src/ao_two_e_ints/map_integrals_complex.irp.f rename to src/ao_two_e_ints/map_integrals_cplx.irp.f diff --git a/src/determinants/density_matrix_complex.irp.f b/src/determinants/density_matrix_cplx.irp.f similarity index 100% rename from src/determinants/density_matrix_complex.irp.f rename to src/determinants/density_matrix_cplx.irp.f diff --git a/src/determinants/determinants_complex.irp.f b/src/determinants/determinants_cplx.irp.f similarity index 100% rename from src/determinants/determinants_complex.irp.f rename to src/determinants/determinants_cplx.irp.f diff --git a/src/determinants/psi_cas_complex.irp.f b/src/determinants/psi_cas_cplx.irp.f similarity index 100% rename from src/determinants/psi_cas_complex.irp.f rename to src/determinants/psi_cas_cplx.irp.f diff --git a/src/determinants/s2_complex.irp.f b/src/determinants/s2_cplx.irp.f similarity index 100% rename from src/determinants/s2_complex.irp.f rename to src/determinants/s2_cplx.irp.f diff --git a/src/hartree_fock/fock_matrix_hf_complex.irp.f b/src/hartree_fock/fock_matrix_hf_cplx.irp.f similarity index 100% rename from src/hartree_fock/fock_matrix_hf_complex.irp.f rename to src/hartree_fock/fock_matrix_hf_cplx.irp.f diff --git a/src/mo_basis/mos_complex.irp.f b/src/mo_basis/mos_cplx.irp.f similarity index 100% rename from src/mo_basis/mos_complex.irp.f rename to src/mo_basis/mos_cplx.irp.f diff --git a/src/mo_basis/utils_complex.irp.f b/src/mo_basis/utils_cplx.irp.f similarity index 100% rename from src/mo_basis/utils_complex.irp.f rename to src/mo_basis/utils_cplx.irp.f diff --git a/src/mo_guess/mo_ortho_lowdin_complex.irp.f b/src/mo_guess/mo_ortho_lowdin_cplx.irp.f similarity index 100% rename from src/mo_guess/mo_ortho_lowdin_complex.irp.f rename to src/mo_guess/mo_ortho_lowdin_cplx.irp.f diff --git a/src/mo_guess/pot_mo_ortho_canonical_ints.irp.f b/src/mo_guess/pot_mo_ortho_cano_ints.irp.f similarity index 60% rename from src/mo_guess/pot_mo_ortho_canonical_ints.irp.f rename to src/mo_guess/pot_mo_ortho_cano_ints.irp.f index 10363a00..afbf96ff 100644 --- a/src/mo_guess/pot_mo_ortho_canonical_ints.irp.f +++ b/src/mo_guess/pot_mo_ortho_cano_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 diff --git a/src/mo_one_e_ints/ao_to_mo_complex.irp.f b/src/mo_one_e_ints/ao_to_mo_cplx.irp.f similarity index 100% rename from src/mo_one_e_ints/ao_to_mo_complex.irp.f rename to src/mo_one_e_ints/ao_to_mo_cplx.irp.f diff --git a/src/mo_one_e_ints/kin_mo_ints_complex.irp.f b/src/mo_one_e_ints/kin_mo_ints_cplx.irp.f similarity index 100% rename from src/mo_one_e_ints/kin_mo_ints_complex.irp.f rename to src/mo_one_e_ints/kin_mo_ints_cplx.irp.f diff --git a/src/mo_one_e_ints/mo_one_e_ints_complex.irp.f b/src/mo_one_e_ints/mo_one_e_ints_cplx.irp.f similarity index 100% rename from src/mo_one_e_ints/mo_one_e_ints_complex.irp.f rename to src/mo_one_e_ints/mo_one_e_ints_cplx.irp.f diff --git a/src/mo_one_e_ints/pot_mo_ints_complex.irp.f b/src/mo_one_e_ints/pot_mo_ints_cplx.irp.f similarity index 100% rename from src/mo_one_e_ints/pot_mo_ints_complex.irp.f rename to src/mo_one_e_ints/pot_mo_ints_cplx.irp.f diff --git a/src/mo_one_e_ints/pot_mo_pseudo_ints_complex.irp.f b/src/mo_one_e_ints/pot_mo_pseudo_ints_cplx.irp.f similarity index 100% rename from src/mo_one_e_ints/pot_mo_pseudo_ints_complex.irp.f rename to src/mo_one_e_ints/pot_mo_pseudo_ints_cplx.irp.f diff --git a/src/mo_two_e_ints/four_idx_novvvv_complex.irp.f b/src/mo_two_e_ints/four_idx_novvvv_cplx.irp.f similarity index 100% rename from src/mo_two_e_ints/four_idx_novvvv_complex.irp.f rename to src/mo_two_e_ints/four_idx_novvvv_cplx.irp.f diff --git a/src/mo_two_e_ints/map_integrals_complex.irp.f b/src/mo_two_e_ints/map_integrals_cplx.irp.f similarity index 100% rename from src/mo_two_e_ints/map_integrals_complex.irp.f rename to src/mo_two_e_ints/map_integrals_cplx.irp.f diff --git a/src/mo_two_e_ints/mo_bi_integrals_complex.irp.f b/src/mo_two_e_ints/mo_bi_integrals_cplx.irp.f similarity index 100% rename from src/mo_two_e_ints/mo_bi_integrals_complex.irp.f rename to src/mo_two_e_ints/mo_bi_integrals_cplx.irp.f diff --git a/src/nuclei/kconserv_complex.irp.f b/src/nuclei/kconserv_cplx.irp.f similarity index 100% rename from src/nuclei/kconserv_complex.irp.f rename to src/nuclei/kconserv_cplx.irp.f diff --git a/src/scf_utils/diagonalize_fock_complex.irp.f b/src/scf_utils/diagonalize_fock_cplx.irp.f similarity index 100% rename from src/scf_utils/diagonalize_fock_complex.irp.f rename to src/scf_utils/diagonalize_fock_cplx.irp.f diff --git a/src/scf_utils/diis_complex.irp.f b/src/scf_utils/diis_cplx.irp.f similarity index 100% rename from src/scf_utils/diis_complex.irp.f rename to src/scf_utils/diis_cplx.irp.f diff --git a/src/scf_utils/fock_matrix_complex.irp.f b/src/scf_utils/fock_matrix_cplx.irp.f similarity index 100% rename from src/scf_utils/fock_matrix_complex.irp.f rename to src/scf_utils/fock_matrix_cplx.irp.f diff --git a/src/scf_utils/huckel_complex.irp.f b/src/scf_utils/huckel_cplx.irp.f similarity index 100% rename from src/scf_utils/huckel_complex.irp.f rename to src/scf_utils/huckel_cplx.irp.f diff --git a/src/scf_utils/print_debug_scf_complex.irp.f b/src/scf_utils/print_debug_scf_cplx.irp.f similarity index 100% rename from src/scf_utils/print_debug_scf_complex.irp.f rename to src/scf_utils/print_debug_scf_cplx.irp.f diff --git a/src/scf_utils/roothaan_hall_scf_complex.irp.f b/src/scf_utils/roothaan_hall_scf_cplx.irp.f similarity index 100% rename from src/scf_utils/roothaan_hall_scf_complex.irp.f rename to src/scf_utils/roothaan_hall_scf_cplx.irp.f diff --git a/src/scf_utils/scf_density_matrix_ao_complex.irp.f b/src/scf_utils/scf_density_matrix_ao_cplx.irp.f similarity index 100% rename from src/scf_utils/scf_density_matrix_ao_complex.irp.f rename to src/scf_utils/scf_density_matrix_ao_cplx.irp.f diff --git a/src/utils_complex/dump_ao_1e_complex.irp.f b/src/utils_complex/dump_ao_1e_cplx.irp.f similarity index 100% rename from src/utils_complex/dump_ao_1e_complex.irp.f rename to src/utils_complex/dump_ao_1e_cplx.irp.f diff --git a/src/utils_complex/dump_ao_2e_complex.irp.f b/src/utils_complex/dump_ao_2e_cplx.irp.f similarity index 100% rename from src/utils_complex/dump_ao_2e_complex.irp.f rename to src/utils_complex/dump_ao_2e_cplx.irp.f diff --git a/src/utils_complex/dump_mo_2e_complex.irp.f b/src/utils_complex/dump_mo_2e_cplx.irp.f similarity index 100% rename from src/utils_complex/dump_mo_2e_complex.irp.f rename to src/utils_complex/dump_mo_2e_cplx.irp.f diff --git a/src/utils_complex/export_integrals_ao_complex.irp.f b/src/utils_complex/export_integrals_ao_cplx.irp.f similarity index 100% rename from src/utils_complex/export_integrals_ao_complex.irp.f rename to src/utils_complex/export_integrals_ao_cplx.irp.f diff --git a/src/utils_complex/import_ao_2e_complex.irp.f b/src/utils_complex/import_ao_2e_cplx.irp.f similarity index 100% rename from src/utils_complex/import_ao_2e_complex.irp.f rename to src/utils_complex/import_ao_2e_cplx.irp.f diff --git a/src/utils_complex/import_integrals_ao_complex.irp.f b/src/utils_complex/import_integrals_ao_cplx.irp.f similarity index 100% rename from src/utils_complex/import_integrals_ao_complex.irp.f rename to src/utils_complex/import_integrals_ao_cplx.irp.f diff --git a/src/utils_complex/import_mo_coef_complex.irp.f b/src/utils_complex/import_mo_coef_cplx.irp.f similarity index 100% rename from src/utils_complex/import_mo_coef_complex.irp.f rename to src/utils_complex/import_mo_coef_cplx.irp.f diff --git a/src/utils_complex/qp2-pbc-diff.txt b/src/utils_complex/qp2-pbc-diff.txt index 06fe21ed..ac0769fa 100644 --- 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)]