omp_hst Subroutine

public subroutine omp_hst(basis, coord, zq, h, s, t, z, debug, logtol, comm, usempi)

Uses

  • proc~~omp_hst~~UsesGraph proc~omp_hst omp_hst iso_c_binding iso_c_binding proc~omp_hst->iso_c_binding iso_fortran_env iso_fortran_env proc~omp_hst->iso_fortran_env module~basis_tools basis_tools proc~omp_hst->module~basis_tools module~ecp_tool ecp_tool proc~omp_hst->module~ecp_tool module~io_constants io_constants proc~omp_hst->module~io_constants module~parallel parallel proc~omp_hst->module~parallel module~precision precision proc~omp_hst->module~precision module~printing printing proc~omp_hst->module~printing module~basis_tools->iso_fortran_env module~basis_tools->module~io_constants module~basis_tools->module~parallel module~basis_tools->module~precision module~atomic_structure_m atomic_structure_m module~basis_tools->module~atomic_structure_m module~constants constants module~basis_tools->module~constants module~ecp_tool->iso_c_binding module~ecp_tool->iso_fortran_env module~ecp_tool->module~basis_tools module~ecp_tool->module~precision module~libecp_result libecp_result module~ecp_tool->module~libecp_result module~libecpint_wrapper libecpint_wrapper module~ecp_tool->module~libecpint_wrapper module~parallel->iso_c_binding module~parallel->iso_fortran_env module~parallel->module~precision mpi mpi module~parallel->mpi module~precision->iso_fortran_env module~printing->module~precision module~atomic_structure_m->iso_c_binding module~constants->module~precision module~libecp_result->iso_c_binding module~libecpint_wrapper->iso_c_binding

@brief Driver for conventional h, S, and T integrals @details Compute one electron integrals and core Hamiltonian, - S is evaluated by Gauss-Hermite quadrature, - T is an overlap with -2,0,+2 angular momentum shifts, - V is evaluated by Gauss-Rys quadrature, then \f$ h = T+V \f$ Also, do \f$ L_z \f$ integrals if requested

Note

Based on HSANDT subroutine from file INT1.SRC @author Vladimir Mironov @date Sep, 2018 Initial release

@param[in,out] h one-electron Hamiltonian matrix in packet format @param[in,out] s packed matrix of overlap integrals @param[in,out] t packed matrix of kinetic energy integrals @param[in,out] z packed matrix of z-angular momentum (Lz) integrals @param[in] dbug flag for debug output

Arguments

Type IntentOptional Attributes Name
type(basis_set), intent(in) :: basis
real(kind=real64), intent(in), contiguous :: coord(:,:)
real(kind=real64), intent(in), contiguous :: zq(:)
real(kind=real64), intent(inout), contiguous :: h(:)
real(kind=real64), intent(inout), contiguous :: s(:)
real(kind=real64), intent(inout), contiguous :: t(:)
real(kind=real64), intent(inout), optional, contiguous :: z(:)
logical, intent(in), optional :: debug
real(kind=real64), intent(in), optional :: logtol
integer(kind=int32) :: comm
logical(kind=c_bool), intent(in) :: usempi

Calls

proc~~omp_hst~~CallsGraph proc~omp_hst omp_hst interface~bas_norm_matrix bas_norm_matrix proc~omp_hst->interface~bas_norm_matrix interface~int1_coul int1_coul proc~omp_hst->interface~int1_coul none~alloc~2 shpair_t%alloc proc~omp_hst->none~alloc~2 none~bcast par_env_t%bcast proc~omp_hst->none~bcast none~fetch_by_id shell_t%fetch_by_id proc~omp_hst->none~fetch_by_id none~init~14 par_env_t%init proc~omp_hst->none~init~14 none~shell_pair shpair_t%shell_pair proc~omp_hst->none~shell_pair proc~add_ecpint add_ecpint proc~omp_hst->proc~add_ecpint proc~comp_kin_ovl_int1_prim comp_kin_ovl_int1_prim proc~omp_hst->proc~comp_kin_ovl_int1_prim proc~comp_lz_int1_prim comp_lz_int1_prim proc~omp_hst->proc~comp_lz_int1_prim proc~print_sym_labeled print_sym_labeled proc~omp_hst->proc~print_sym_labeled proc~update_triang_matrix update_triang_matrix proc~omp_hst->proc~update_triang_matrix 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 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~compute_integrals compute_integrals proc~add_ecpint->interface~compute_integrals interface~free_integrator free_integrator proc~add_ecpint->interface~free_integrator interface~free_result free_result proc~add_ecpint->interface~free_result interface~init_integrator init_integrator proc~add_ecpint->interface~init_integrator interface~init_integrator_instance init_integrator_instance proc~add_ecpint->interface~init_integrator_instance interface~set_ecp_basis set_ecp_basis proc~add_ecpint->interface~set_ecp_basis none~bf_to_shell basis_set%bf_to_shell proc~add_ecpint->none~bf_to_shell proc~doquadgausshermite doQuadGaussHermite proc~comp_kin_ovl_int1_prim->proc~doquadgausshermite proc~comp_lz_int1_prim->proc~doquadgausshermite none~bf_label basis_set%bf_label proc~print_sym_labeled->none~bf_label 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 abrt abrt proc~doquadgausshermite->abrt

Called by

proc~~omp_hst~~CalledByGraph proc~omp_hst omp_hst proc~int1e int1e proc~int1e->proc~omp_hst