resp_charges_C Subroutine

public subroutine resp_charges_C(c_handle) bind(C, name="resp_charges")

Uses

  • proc~~resp_charges_c~~UsesGraph proc~resp_charges_c resp_charges_C module~c_interop c_interop proc~resp_charges_c->module~c_interop module~strings strings proc~resp_charges_c->module~strings module~types types proc~resp_charges_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~strings->iso_c_binding 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

@brief Compute ESP charges fitted by modified Merz-Kollman method @details This is a C interface for a Fortran subroutine

@param[in] c_handle OQP handle @author Vladimir Mironov @date Mar, 2023 Initial release

Arguments

Type IntentOptional Attributes Name
type(oqp_handle_t) :: c_handle

Calls

proc~~resp_charges_c~~CallsGraph proc~resp_charges_c resp_charges_C interface~oqp_handle_get_info oqp_handle_get_info proc~resp_charges_c->interface~oqp_handle_get_info proc~oqp_resp_charges oqp_resp_charges proc~resp_charges_c->proc~oqp_resp_charges interface~data_has_tags data_has_tags proc~oqp_resp_charges->interface~data_has_tags interface~show_message show_message proc~oqp_resp_charges->interface~show_message interface~tagarray_get_data tagarray_get_data proc~oqp_resp_charges->interface~tagarray_get_data proc~electrostatic_potential electrostatic_potential proc~oqp_resp_charges->proc~electrostatic_potential proc~lebedev_get_grid lebedev_get_grid proc~oqp_resp_charges->proc~lebedev_get_grid proc~oqp_dgemm_i64 oqp_dgemm_i64 proc~oqp_resp_charges->proc~oqp_dgemm_i64 proc~oqp_dgemv_i64 oqp_dgemv_i64 proc~oqp_resp_charges->proc~oqp_dgemv_i64 proc~oqp_dgesv_i64 oqp_dgesv_i64 proc~oqp_resp_charges->proc~oqp_dgesv_i64 interface~bas_denorm_matrix bas_denorm_matrix proc~electrostatic_potential->interface~bas_denorm_matrix interface~bas_norm_matrix bas_norm_matrix proc~electrostatic_potential->interface~bas_norm_matrix none~alloc~2 shpair_t%alloc proc~electrostatic_potential->none~alloc~2 none~fetch_by_id shell_t%fetch_by_id proc~electrostatic_potential->none~fetch_by_id none~shell_pair shpair_t%shell_pair proc~electrostatic_potential->none~shell_pair proc~comp_coulpot_prim comp_coulpot_prim proc~electrostatic_potential->proc~comp_coulpot_prim proc~density_ordered density_ordered proc~electrostatic_potential->proc~density_ordered proc~lebedev_get_grid->interface~show_message proc~oqp_dgemm_i64->interface~show_message dgemm dgemm proc~oqp_dgemm_i64->dgemm proc~oqp_dgemv_i64->interface~show_message dgemv dgemv proc~oqp_dgemv_i64->dgemv proc~oqp_dgesv_i64->interface~show_message dgesv dgesv proc~oqp_dgesv_i64->dgesv none~evaluate rys_root_t%evaluate proc~comp_coulpot_prim->none~evaluate

Source Code

  subroutine resp_charges_C(c_handle) bind(C, name="resp_charges")
    use c_interop, only: oqp_handle_t, oqp_handle_get_info, oqp_handle_refresh_ptr
    use strings, only: Cstring
    use types, only: information
    type(oqp_handle_t) :: c_handle
    type(information), pointer :: inf
    inf => oqp_handle_get_info(c_handle)
    call oqp_resp_charges(inf)
  end subroutine resp_charges_C