tdhf_mrsf_energy_C Subroutine

public subroutine tdhf_mrsf_energy_C(c_handle) bind(C, name="tdhf_mrsf_energy")

Uses

  • proc~~tdhf_mrsf_energy_c~~UsesGraph proc~tdhf_mrsf_energy_c tdhf_mrsf_energy_C module~c_interop c_interop proc~tdhf_mrsf_energy_c->module~c_interop module~types types proc~tdhf_mrsf_energy_c->module~types module~c_interop->module~types iso_c_binding iso_c_binding module~c_interop->iso_c_binding module~messages messages module~c_interop->module~messages module~types->iso_c_binding module~atomic_structure_m atomic_structure_m module~types->module~atomic_structure_m module~basis_tools basis_tools module~types->module~basis_tools module~functionals functionals module~types->module~functionals module~parallel parallel module~types->module~parallel module~precision precision module~types->module~precision tagarray tagarray module~types->tagarray module~atomic_structure_m->iso_c_binding module~basis_tools->module~atomic_structure_m module~basis_tools->module~parallel module~basis_tools->module~precision iso_fortran_env iso_fortran_env module~basis_tools->iso_fortran_env module~constants constants module~basis_tools->module~constants module~io_constants io_constants module~basis_tools->module~io_constants module~functionals->iso_c_binding module~functionals->module~precision xc_f03_lib_m xc_f03_lib_m module~functionals->xc_f03_lib_m module~messages->module~precision comm_IOFILE comm_IOFILE module~messages->comm_IOFILE comm_PAR comm_PAR module~messages->comm_PAR module~messages->module~io_constants module~parallel->iso_c_binding module~parallel->module~precision module~parallel->iso_fortran_env mpi mpi module~parallel->mpi module~precision->iso_fortran_env module~constants->module~precision

Arguments

Type IntentOptional Attributes Name
type(oqp_handle_t) :: c_handle

Calls

proc~~tdhf_mrsf_energy_c~~CallsGraph proc~tdhf_mrsf_energy_c tdhf_mrsf_energy_C interface~oqp_handle_get_info oqp_handle_get_info proc~tdhf_mrsf_energy_c->interface~oqp_handle_get_info proc~tdhf_mrsf_energy tdhf_mrsf_energy proc~tdhf_mrsf_energy_c->proc~tdhf_mrsf_energy interface~data_has_tags data_has_tags proc~tdhf_mrsf_energy->interface~data_has_tags interface~show_message show_message proc~tdhf_mrsf_energy->interface~show_message interface~tagarray_get_data tagarray_get_data proc~tdhf_mrsf_energy->interface~tagarray_get_data interface~unpack_matrix unpack_matrix proc~tdhf_mrsf_energy->interface~unpack_matrix none~clean~18 int2_compute_t%clean proc~tdhf_mrsf_energy->none~clean~18 none~init~16 int2_compute_t%init proc~tdhf_mrsf_energy->none~init~16 none~run~6 int2_compute_t%run proc~tdhf_mrsf_energy->none~run~6 none~set_screening~2 int2_compute_t%set_screening proc~tdhf_mrsf_energy->none~set_screening~2 proc~get_mrsf_transition_density get_mrsf_transition_density proc~tdhf_mrsf_energy->proc~get_mrsf_transition_density proc~get_mrsf_transitions get_mrsf_transitions proc~tdhf_mrsf_energy->proc~get_mrsf_transitions proc~get_transition_density get_transition_density proc~tdhf_mrsf_energy->proc~get_transition_density proc~get_transition_dipole get_transition_dipole proc~tdhf_mrsf_energy->proc~get_transition_dipole proc~get_transitions get_transitions proc~tdhf_mrsf_energy->proc~get_transitions proc~iatogen iatogen proc~tdhf_mrsf_energy->proc~iatogen proc~inivec inivec proc~tdhf_mrsf_energy->proc~inivec proc~measure_time measure_time proc~tdhf_mrsf_energy->proc~measure_time proc~mntoia mntoia proc~tdhf_mrsf_energy->proc~mntoia proc~mrinivec mrinivec proc~tdhf_mrsf_energy->proc~mrinivec proc~mrsfcbc mrsfcbc proc~tdhf_mrsf_energy->proc~mrsfcbc proc~mrsfesum mrsfesum proc~tdhf_mrsf_energy->proc~mrsfesum proc~mrsfmntoia mrsfmntoia proc~tdhf_mrsf_energy->proc~mrsfmntoia proc~mrsfqroesum mrsfqroesum proc~tdhf_mrsf_energy->proc~mrsfqroesum proc~oqp_dgemm_i64 oqp_dgemm_i64 proc~tdhf_mrsf_energy->proc~oqp_dgemm_i64 proc~orthogonal_transform orthogonal_transform proc~tdhf_mrsf_energy->proc~orthogonal_transform proc~orthogonal_transform_sym orthogonal_transform_sym proc~tdhf_mrsf_energy->proc~orthogonal_transform_sym proc~print_module_info print_module_info proc~tdhf_mrsf_energy->proc~print_module_info proc~print_results~2 print_results proc~tdhf_mrsf_energy->proc~print_results~2 proc~rpaechk rpaechk proc~tdhf_mrsf_energy->proc~rpaechk proc~rpaeig rpaeig proc~tdhf_mrsf_energy->proc~rpaeig proc~rpanewb rpanewb proc~tdhf_mrsf_energy->proc~rpanewb proc~rpaprint rpaprint proc~tdhf_mrsf_energy->proc~rpaprint proc~rparedms rparedms proc~tdhf_mrsf_energy->proc~rparedms proc~rpavnorm rpavnorm proc~tdhf_mrsf_energy->proc~rpavnorm proc~sfqvec sfqvec proc~tdhf_mrsf_energy->proc~sfqvec proc~sfresvec sfresvec proc~tdhf_mrsf_energy->proc~sfresvec proc~trfrmb trfrmb proc~tdhf_mrsf_energy->proc~trfrmb remove_records remove_records proc~tdhf_mrsf_energy->remove_records reserve_data reserve_data proc~tdhf_mrsf_energy->reserve_data proc~unpack_f90 UNPACK_F90 interface~unpack_matrix->proc~unpack_f90 none~clean~5 int2_pair_storage%clean none~clean~18->none~clean~5 none~alloc int2_pair_storage%alloc none~init~16->none~alloc none~compute int2_pair_storage%compute none~init~16->none~compute none~init_shell_centers basis_set%init_shell_centers none~init~16->none~init_shell_centers none~init~14 par_env_t%init none~init~16->none~init~14 none~set int2_cutoffs_t%set none~init~16->none~set proc~libint_static_init libint_static_init none~init~16->proc~libint_static_init none~run~6->interface~show_message none~run_cam int2_compute_t%run_cam none~run~6->none~run_cam none~run_generic int2_compute_t%run_generic none~run~6->none~run_generic proc~ints_exchange ints_exchange none~set_screening~2->proc~ints_exchange proc~get_mrsf_transition_density->interface~show_message proc~get_trans_den get_trans_den proc~get_mrsf_transition_density->proc~get_trans_den proc~get_transition_density->interface~show_message proc~get_transition_density->proc~iatogen proc~get_transition_dipole->interface~show_message proc~get_transition_dipole->proc~orthogonal_transform interface~pack_matrix pack_matrix proc~get_transition_dipole->interface~pack_matrix proc~atomic_structure_center atomic_structure%atomic_structure_center proc~get_transition_dipole->proc~atomic_structure_center proc~multipole_integrals multipole_integrals proc~get_transition_dipole->proc~multipole_integrals proc~symmetrize_matrix symmetrize_matrix proc~get_transition_dipole->proc~symmetrize_matrix proc~traceprod_sym_packed traceprod_sym_packed proc~get_transition_dipole->proc~traceprod_sym_packed proc~mntoia->proc~oqp_dgemm_i64 proc~mrsfcbc->interface~show_message proc~mrsfcbc->proc~oqp_dgemm_i64 proc~mrsfesum->interface~show_message proc~mrsfesum->proc~oqp_dgemm_i64 proc~mrsfmntoia->interface~show_message proc~mrsfmntoia->proc~oqp_dgemm_i64 proc~oqp_dgemv_i64 oqp_dgemv_i64 proc~mrsfmntoia->proc~oqp_dgemv_i64 proc~oqp_dgemm_i64->interface~show_message dgemm dgemm proc~oqp_dgemm_i64->dgemm proc~orthogonal_transform->interface~show_message proc~orthogonal_transform->proc~oqp_dgemm_i64 proc~orthogonal_transform_sym->interface~show_message proc~orthogonal_transform_sym->proc~oqp_dgemm_i64 proc~oqp_dsymm_i64 oqp_dsymm_i64 proc~orthogonal_transform_sym->proc~oqp_dsymm_i64 proc~oqp_dtpttr_i64 oqp_dtpttr_i64 proc~orthogonal_transform_sym->proc~oqp_dtpttr_i64 proc~oqp_dtrttp_i64 oqp_dtrttp_i64 proc~orthogonal_transform_sym->proc~oqp_dtrttp_i64 proc~rpaeig->proc~oqp_dgemm_i64 proc~diag_symm_packed diag_symm_packed proc~rpaeig->proc~diag_symm_packed proc~rpaeig->proc~oqp_dtrttp_i64 proc~rparedms->proc~oqp_dgemm_i64 proc~sfresvec->proc~oqp_dgemm_i64 proc~trfrmb->proc~oqp_dgemm_i64 proc~pack_f90 PACK_F90 interface~pack_matrix->proc~pack_f90 mpi_comm_rank mpi_comm_rank none~init~14->mpi_comm_rank mpi_comm_size mpi_comm_size none~init~14->mpi_comm_size none~run_cam->none~run_generic none~run_generic->interface~show_message none~run_generic->proc~ints_exchange libint2_cleanup_eri libint2_cleanup_eri none~run_generic->libint2_cleanup_eri libint2_init_eri libint2_init_eri none~run_generic->libint2_init_eri none~clean~2 int2_rys_data_t%clean none~run_generic->none~clean~2 none~init~2 int2_rys_data_t%init none~run_generic->none~init~2 none~screen_ij int2_compute_data_t%screen_ij none~run_generic->none~screen_ij none~screen_ijkl int2_compute_data_t%screen_ijkl none~run_generic->none~screen_ijkl none~set_ids int2_rys_data_t%set_ids none~run_generic->none~set_ids parallel_start parallel_start none~run_generic->parallel_start parallel_stop parallel_stop none~run_generic->parallel_stop proc~genr22 genr22 none~run_generic->proc~genr22 proc~int2_rys_compute int2_rys_compute none~run_generic->proc~int2_rys_compute proc~libint_compute_eri libint_compute_eri none~run_generic->proc~libint_compute_eri proc~libint_print_eri libint_print_eri none~run_generic->proc~libint_print_eri proc~rys_print_eri rys_print_eri none~run_generic->proc~rys_print_eri update update none~run_generic->update proc~to_upper to_upper proc~atomic_structure_center->proc~to_upper proc~diag_symm_packed->interface~show_message dspev dspev proc~diag_symm_packed->dspev dspevx dspevx proc~diag_symm_packed->dspevx proc~ints_exchange->interface~show_message proc~ints_exchange->none~alloc proc~ints_exchange->none~compute proc~ints_exchange->none~set proc~ints_exchange->libint2_cleanup_eri proc~ints_exchange->libint2_init_eri proc~ints_exchange->none~clean~2 proc~ints_exchange->none~init~2 proc~ints_exchange->none~set_ids proc~ints_exchange->proc~genr22 proc~ints_exchange->proc~int2_rys_compute proc~ints_exchange->proc~libint_compute_eri libint2_static_init libint2_static_init proc~libint_static_init->libint2_static_init proc~multipole_integrals->interface~show_message interface~bas_norm_matrix bas_norm_matrix proc~multipole_integrals->interface~bas_norm_matrix none~alloc~2 shpair_t%alloc proc~multipole_integrals->none~alloc~2 none~fetch_by_id shell_t%fetch_by_id proc~multipole_integrals->none~fetch_by_id none~shell_pair shpair_t%shell_pair proc~multipole_integrals->none~shell_pair proc~comp_allmult_int1_prim comp_allmult_int1_prim proc~multipole_integrals->proc~comp_allmult_int1_prim proc~print_sym_labeled print_sym_labeled proc~multipole_integrals->proc~print_sym_labeled proc~update_triang_matrix update_triang_matrix proc~multipole_integrals->proc~update_triang_matrix proc~oqp_dgemv_i64->interface~show_message dgemv dgemv proc~oqp_dgemv_i64->dgemv proc~oqp_dsymm_i64->interface~show_message dsymm dsymm proc~oqp_dsymm_i64->dsymm proc~oqp_dtpttr_i64->interface~show_message dtpttr dtpttr proc~oqp_dtpttr_i64->dtpttr proc~oqp_dtrttp_i64->interface~show_message dtrttp dtrttp proc~oqp_dtrttp_i64->dtrttp proc~unpack_f90->interface~show_message proc~unpack_f90->proc~oqp_dtpttr_i64 unused_dummy unused_dummy none~screen_ij->unused_dummy none~screen_ijkl->unused_dummy proc~mulquadgausshermite mulQuadGaussHermite proc~comp_allmult_int1_prim->proc~mulquadgausshermite fgrid fgrid proc~genr22->fgrid rfinc rfinc proc~genr22->rfinc rmr rmr proc~genr22->rmr xgrid xgrid proc~genr22->xgrid none~evaluate rys_root_t%evaluate proc~int2_rys_compute->none~evaluate ab_x ab_x proc~libint_compute_eri->ab_x ab_y ab_y proc~libint_compute_eri->ab_y ab_z ab_z proc~libint_compute_eri->ab_z alpha1over_zetapluseta alpha1over_zetapluseta proc~libint_compute_eri->alpha1over_zetapluseta alpha1rho_over_zeta2 alpha1rho_over_zeta2 proc~libint_compute_eri->alpha1rho_over_zeta2 alpha2over_zetapluseta alpha2over_zetapluseta proc~libint_compute_eri->alpha2over_zetapluseta alpha2rho_over_zeta2 alpha2rho_over_zeta2 proc~libint_compute_eri->alpha2rho_over_zeta2 alpha3over_zetapluseta alpha3over_zetapluseta proc~libint_compute_eri->alpha3over_zetapluseta alpha3rho_over_eta2 alpha3rho_over_eta2 proc~libint_compute_eri->alpha3rho_over_eta2 alpha4over_zetapluseta alpha4over_zetapluseta proc~libint_compute_eri->alpha4over_zetapluseta alpha4rho_over_eta2 alpha4rho_over_eta2 proc~libint_compute_eri->alpha4rho_over_eta2 cd_x cd_x proc~libint_compute_eri->cd_x cd_y cd_y proc~libint_compute_eri->cd_y cd_z cd_z proc~libint_compute_eri->cd_z f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_0 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_0 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_0 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_1 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_1 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_1 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_10 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_10 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_10 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_11 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_11 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_11 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_12 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_12 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_12 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_13 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_13 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_13 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_14 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_14 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_14 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_15 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_15 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_15 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_16 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_16 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_16 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_17 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_17 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_17 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_18 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_18 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_18 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_19 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_19 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_19 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_2 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_2 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_2 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_20 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_20 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_20 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_3 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_3 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_3 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_4 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_4 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_4 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_5 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_5 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_5 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_6 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_6 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_6 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_7 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_7 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_7 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_8 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_8 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_8 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_9 f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_9 proc~libint_compute_eri->f_ab_s___0__s___1___twoprep_s___0__s___1___ab__up_9 proc~libint_compute_eri->fgrid igrid igrid proc~libint_compute_eri->igrid irgrd irgrd proc~libint_compute_eri->irgrd oo2e oo2e proc~libint_compute_eri->oo2e oo2z oo2z proc~libint_compute_eri->oo2z oo2ze oo2ze proc~libint_compute_eri->oo2ze pa_x pa_x proc~libint_compute_eri->pa_x pa_y pa_y proc~libint_compute_eri->pa_y pa_z pa_z proc~libint_compute_eri->pa_z qc_x qc_x proc~libint_compute_eri->qc_x qc_y qc_y proc~libint_compute_eri->qc_y qc_z qc_z proc~libint_compute_eri->qc_z proc~libint_compute_eri->rfinc rho12_over_alpha1 rho12_over_alpha1 proc~libint_compute_eri->rho12_over_alpha1 rho12_over_alpha2 rho12_over_alpha2 proc~libint_compute_eri->rho12_over_alpha2 rho34_over_alpha3 rho34_over_alpha3 proc~libint_compute_eri->rho34_over_alpha3 rho34_over_alpha4 rho34_over_alpha4 proc~libint_compute_eri->rho34_over_alpha4 proc~libint_compute_eri->rmr roe roe proc~libint_compute_eri->roe roz roz proc~libint_compute_eri->roz two_alpha0_bra two_alpha0_bra proc~libint_compute_eri->two_alpha0_bra two_alpha0_ket two_alpha0_ket proc~libint_compute_eri->two_alpha0_ket two_alpha1bra two_alpha1bra proc~libint_compute_eri->two_alpha1bra two_alpha1ket two_alpha1ket proc~libint_compute_eri->two_alpha1ket wp_x wp_x proc~libint_compute_eri->wp_x wp_y wp_y proc~libint_compute_eri->wp_y wp_z wp_z proc~libint_compute_eri->wp_z wq_x wq_x proc~libint_compute_eri->wq_x wq_y wq_y proc~libint_compute_eri->wq_y wq_z wq_z proc~libint_compute_eri->wq_z proc~pack_f90->interface~show_message proc~pack_f90->proc~oqp_dtrttp_i64 none~bf_label basis_set%bf_label proc~print_sym_labeled->none~bf_label abrt abrt proc~mulquadgausshermite->abrt

Source Code

  subroutine tdhf_mrsf_energy_C(c_handle) bind(C, name="tdhf_mrsf_energy")
    use c_interop, only: oqp_handle_t, oqp_handle_get_info
    use types, only: information
    type(oqp_handle_t) :: c_handle
    type(information), pointer :: inf
    inf => oqp_handle_get_info(c_handle)
    call tdhf_mrsf_energy(inf)
  end subroutine tdhf_mrsf_energy_C