multipole_integrals Subroutine

public subroutine multipole_integrals(basis, ints, r, mxmom, debug, logtol)

Uses

  • proc~~multipole_integrals~~UsesGraph proc~multipole_integrals multipole_integrals module~basis_tools basis_tools proc~multipole_integrals->module~basis_tools module~io_constants io_constants proc~multipole_integrals->module~io_constants module~precision precision proc~multipole_integrals->module~precision module~printing printing proc~multipole_integrals->module~printing module~basis_tools->module~io_constants module~basis_tools->module~precision iso_fortran_env iso_fortran_env module~basis_tools->iso_fortran_env module~atomic_structure_m atomic_structure_m module~basis_tools->module~atomic_structure_m module~constants constants module~basis_tools->module~constants module~parallel parallel module~basis_tools->module~parallel module~precision->iso_fortran_env module~printing->module~precision iso_c_binding iso_c_binding module~atomic_structure_m->iso_c_binding module~constants->module~precision module~parallel->module~precision module~parallel->iso_fortran_env module~parallel->iso_c_binding mpi mpi module~parallel->mpi

@brief Driver for multipole integrals @details Compute one electron multipole integrals Integrals are evaluated by Gauss-Hermite quadrature, @author Vladimir Mironov @date Feb, 2023 Initial release

@param[in,out] ints integrals, packed format @param[in] dbug flag for debug output

Arguments

Type IntentOptional Attributes Name
type(basis_set), intent(in) :: basis
real(kind=real64), intent(inout), contiguous :: ints(:,:)
real(kind=real64), intent(in) :: r(:)
integer, intent(in) :: mxmom
logical, intent(in), optional :: debug
real(kind=real64), intent(in), optional :: logtol

Calls

proc~~multipole_integrals~~CallsGraph proc~multipole_integrals multipole_integrals interface~bas_norm_matrix bas_norm_matrix proc~multipole_integrals->interface~bas_norm_matrix interface~show_message show_message proc~multipole_integrals->interface~show_message 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~mulquadgausshermite mulQuadGaussHermite proc~comp_allmult_int1_prim->proc~mulquadgausshermite none~bf_label basis_set%bf_label proc~print_sym_labeled->none~bf_label abrt abrt proc~mulquadgausshermite->abrt

Called by

proc~~multipole_integrals~~CalledByGraph proc~multipole_integrals multipole_integrals proc~electric_moments electric_moments proc~electric_moments->proc~multipole_integrals proc~get_td_transition_dipole get_td_transition_dipole proc~get_td_transition_dipole->proc~multipole_integrals proc~get_transition_dipole get_transition_dipole proc~get_transition_dipole->proc~multipole_integrals proc~tdhf_energy tdhf_energy proc~tdhf_energy->proc~get_td_transition_dipole proc~tdhf_mrsf_energy tdhf_mrsf_energy proc~tdhf_mrsf_energy->proc~get_transition_dipole proc~tdhf_sf_energy tdhf_sf_energy proc~tdhf_sf_energy->proc~get_transition_dipole proc~tdhf_energy_c tdhf_energy_C proc~tdhf_energy_c->proc~tdhf_energy proc~tdhf_mrsf_energy_c tdhf_mrsf_energy_C proc~tdhf_mrsf_energy_c->proc~tdhf_mrsf_energy proc~tdhf_sf_energy_c tdhf_sf_energy_C proc~tdhf_sf_energy_c->proc~tdhf_sf_energy