guess_huckel_C Subroutine

public subroutine guess_huckel_C(c_handle) bind(C, name="guess_huckel")

Uses

  • proc~~guess_huckel_c~~UsesGraph proc~guess_huckel_c guess_huckel_C module~c_interop c_interop proc~guess_huckel_c->module~c_interop module~types types proc~guess_huckel_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~~guess_huckel_c~~CallsGraph proc~guess_huckel_c guess_huckel_C interface~oqp_handle_get_info oqp_handle_get_info proc~guess_huckel_c->interface~oqp_handle_get_info proc~guess_huckel guess_huckel proc~guess_huckel_c->proc~guess_huckel interface~data_has_tags data_has_tags proc~guess_huckel->interface~data_has_tags interface~tagarray_get_data tagarray_get_data proc~guess_huckel->interface~tagarray_get_data none~barrier par_env_t%barrier proc~guess_huckel->none~barrier none~bcast par_env_t%bcast proc~guess_huckel->none~bcast none~from_file basis_set%from_file proc~guess_huckel->none~from_file none~init~14 par_env_t%init proc~guess_huckel->none~init~14 proc~get_ab_initio_density get_ab_initio_density proc~guess_huckel->proc~get_ab_initio_density proc~huckel_guess huckel_guess proc~guess_huckel->proc~huckel_guess proc~measure_time measure_time proc~guess_huckel->proc~measure_time proc~print_module_info print_module_info proc~guess_huckel->proc~print_module_info remove_records remove_records proc~guess_huckel->remove_records reserve_data reserve_data proc~guess_huckel->reserve_data mpi_barrier mpi_barrier none~barrier->mpi_barrier none~par_env_t_bcast_byte par_env_t%par_env_t_bcast_byte none~bcast->none~par_env_t_bcast_byte none~par_env_t_bcast_c_bool par_env_t%par_env_t_bcast_c_bool none~bcast->none~par_env_t_bcast_c_bool none~par_env_t_bcast_dp_1d par_env_t%par_env_t_bcast_dp_1d none~bcast->none~par_env_t_bcast_dp_1d none~par_env_t_bcast_dp_2d par_env_t%par_env_t_bcast_dp_2d none~bcast->none~par_env_t_bcast_dp_2d none~par_env_t_bcast_dp_3d par_env_t%par_env_t_bcast_dp_3d none~bcast->none~par_env_t_bcast_dp_3d none~par_env_t_bcast_dp_4d par_env_t%par_env_t_bcast_dp_4d none~bcast->none~par_env_t_bcast_dp_4d none~par_env_t_bcast_dp_scalar par_env_t%par_env_t_bcast_dp_scalar none~bcast->none~par_env_t_bcast_dp_scalar none~par_env_t_bcast_int32_1d par_env_t%par_env_t_bcast_int32_1d none~bcast->none~par_env_t_bcast_int32_1d none~par_env_t_bcast_int32_scalar par_env_t%par_env_t_bcast_int32_scalar none~bcast->none~par_env_t_bcast_int32_scalar none~par_env_t_bcast_int64_1d par_env_t%par_env_t_bcast_int64_1d none~bcast->none~par_env_t_bcast_int64_1d none~par_env_t_bcast_int64_scalar par_env_t%par_env_t_bcast_int64_scalar none~bcast->none~par_env_t_bcast_int64_scalar none~append basis_set%append none~from_file->none~append none~calc_req_storage basis_library_t%calc_req_storage none~from_file->none~calc_req_storage none~from_file~2 basis_library_t%from_file none~from_file->none~from_file~2 none~normalize_contracted basis_set%normalize_contracted none~from_file->none~normalize_contracted none~normalize_primitives basis_set%normalize_primitives none~from_file->none~normalize_primitives none~reserve basis_set%reserve none~from_file->none~reserve none~set_bfnorms basis_set%set_bfnorms none~from_file->none~set_bfnorms mpi_comm_rank mpi_comm_rank none~init~14->mpi_comm_rank mpi_comm_size mpi_comm_size none~init~14->mpi_comm_size interface~show_message show_message proc~get_ab_initio_density->interface~show_message proc~orb_to_dens orb_to_dens proc~get_ab_initio_density->proc~orb_to_dens proc~huckel_guess->interface~show_message interface~unpack_matrix unpack_matrix proc~huckel_guess->interface~unpack_matrix proc~basis_overlap basis_overlap proc~huckel_guess->proc~basis_overlap proc~corresponding_orbital_projection corresponding_orbital_projection proc~huckel_guess->proc~corresponding_orbital_projection proc~diag_symm_full diag_symm_full proc~huckel_guess->proc~diag_symm_full proc~matrix_invsqrt matrix_invsqrt proc~huckel_guess->proc~matrix_invsqrt proc~mksphar mksphar proc~huckel_guess->proc~mksphar proc~oqp_dgemm_i64 oqp_dgemm_i64 proc~huckel_guess->proc~oqp_dgemm_i64 proc~oqp_dgeqrf_i64 oqp_dgeqrf_i64 proc~huckel_guess->proc~oqp_dgeqrf_i64 proc~oqp_dormqr_i64 oqp_dormqr_i64 proc~huckel_guess->proc~oqp_dormqr_i64 proc~oqp_dsymm_i64 oqp_dsymm_i64 proc~huckel_guess->proc~oqp_dsymm_i64 proc~orthogonal_transform_sym orthogonal_transform_sym proc~huckel_guess->proc~orthogonal_transform_sym proc~overlap overlap proc~huckel_guess->proc~overlap proc~unpack_f90 UNPACK_F90 interface~unpack_matrix->proc~unpack_f90 proc~get_element_id get_element_id none~from_file~2->proc~get_element_id mpi_bcast mpi_bcast none~par_env_t_bcast_byte->mpi_bcast none~par_env_t_bcast_c_bool->mpi_bcast none~par_env_t_bcast_dp_1d->mpi_bcast none~par_env_t_bcast_dp_2d->mpi_bcast none~par_env_t_bcast_dp_3d->mpi_bcast none~par_env_t_bcast_dp_4d->mpi_bcast none~par_env_t_bcast_dp_scalar->mpi_bcast none~par_env_t_bcast_int32_1d->mpi_bcast none~par_env_t_bcast_int32_scalar->mpi_bcast none~par_env_t_bcast_int64_1d->mpi_bcast none~par_env_t_bcast_int64_scalar->mpi_bcast none~alloc2 shpair_t%alloc2 proc~basis_overlap->none~alloc2 none~fetch_by_id shell_t%fetch_by_id proc~basis_overlap->none~fetch_by_id none~shell_pair2 shpair_t%shell_pair2 proc~basis_overlap->none~shell_pair2 proc~comp_kin_ovl_int1_prim comp_kin_ovl_int1_prim proc~basis_overlap->proc~comp_kin_ovl_int1_prim proc~update_rectangular_matrix update_rectangular_matrix proc~basis_overlap->proc~update_rectangular_matrix proc~corresponding_orbital_projection->interface~show_message proc~corresponding_orbital_projection->proc~diag_symm_full proc~corresponding_orbital_projection->proc~oqp_dgemm_i64 proc~oqp_dswap_i64 oqp_dswap_i64 proc~corresponding_orbital_projection->proc~oqp_dswap_i64 proc~oqp_dsyrk_i64 oqp_dsyrk_i64 proc~corresponding_orbital_projection->proc~oqp_dsyrk_i64 proc~schmd schmd proc~corresponding_orbital_projection->proc~schmd proc~diag_symm_full->interface~show_message dsyev dsyev proc~diag_symm_full->dsyev proc~matrix_invsqrt->interface~show_message proc~diag_symm_packed diag_symm_packed proc~matrix_invsqrt->proc~diag_symm_packed proc~mksphar->interface~show_message proc~oqp_dgemm_i64->interface~show_message dgemm dgemm proc~oqp_dgemm_i64->dgemm proc~oqp_dgeqrf_i64->interface~show_message dgeqrf dgeqrf proc~oqp_dgeqrf_i64->dgeqrf proc~oqp_dormqr_i64->interface~show_message dormqr dormqr proc~oqp_dormqr_i64->dormqr proc~oqp_dsymm_i64->interface~show_message dsymm dsymm proc~oqp_dsymm_i64->dsymm interface~pack_matrix pack_matrix proc~orb_to_dens->interface~pack_matrix proc~oqp_dsyr2k_i64 oqp_dsyr2k_i64 proc~orb_to_dens->proc~oqp_dsyr2k_i64 proc~orthogonal_transform_sym->interface~show_message proc~orthogonal_transform_sym->proc~oqp_dgemm_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 none~alloc~2 shpair_t%alloc proc~overlap->none~alloc~2 proc~overlap->none~fetch_by_id none~shell_pair shpair_t%shell_pair proc~overlap->none~shell_pair proc~overlap->proc~comp_kin_ovl_int1_prim proc~update_triang_matrix update_triang_matrix proc~overlap->proc~update_triang_matrix proc~pack_f90 PACK_F90 interface~pack_matrix->proc~pack_f90 proc~doquadgausshermite doQuadGaussHermite proc~comp_kin_ovl_int1_prim->proc~doquadgausshermite proc~diag_symm_packed->interface~show_message dspev dspev proc~diag_symm_packed->dspev dspevx dspevx proc~diag_symm_packed->dspevx proc~to_upper to_upper proc~get_element_id->proc~to_upper proc~oqp_dswap_i64->interface~show_message dswap dswap proc~oqp_dswap_i64->dswap proc~oqp_dsyr2k_i64->interface~show_message dsyr2k dsyr2k proc~oqp_dsyr2k_i64->dsyr2k proc~oqp_dsyrk_i64->interface~show_message dsyrk dsyrk proc~oqp_dsyrk_i64->dsyrk 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~schmd->interface~show_message proc~schmd->proc~oqp_dgeqrf_i64 proc~oqp_dorgqr_i64 oqp_dorgqr_i64 proc~schmd->proc~oqp_dorgqr_i64 proc~unpack_f90->interface~show_message proc~unpack_f90->proc~oqp_dtpttr_i64 abrt abrt proc~doquadgausshermite->abrt proc~oqp_dorgqr_i64->interface~show_message dorgqr dorgqr proc~oqp_dorgqr_i64->dorgqr proc~pack_f90->interface~show_message proc~pack_f90->proc~oqp_dtrttp_i64

Source Code

  subroutine guess_huckel_C(c_handle) bind(C, name="guess_huckel")
    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 guess_huckel(inf)
  end subroutine guess_huckel_C