tdhf_1e_grad Subroutine

public subroutine tdhf_1e_grad(infos, basis)

Uses

  • proc~~tdhf_1e_grad~~UsesGraph proc~tdhf_1e_grad tdhf_1e_grad module~basis_tools basis_tools proc~tdhf_1e_grad->module~basis_tools module~constants constants proc~tdhf_1e_grad->module~constants module~grd1 grd1 proc~tdhf_1e_grad->module~grd1 module~mathlib mathlib proc~tdhf_1e_grad->module~mathlib module~messages messages proc~tdhf_1e_grad->module~messages module~oqp_tagarray_driver oqp_tagarray_driver proc~tdhf_1e_grad->module~oqp_tagarray_driver module~precision precision proc~tdhf_1e_grad->module~precision module~types types proc~tdhf_1e_grad->module~types module~util util proc~tdhf_1e_grad->module~util module~basis_tools->module~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~io_constants io_constants module~basis_tools->module~io_constants module~parallel parallel module~basis_tools->module~parallel module~constants->module~precision module~grd1->module~basis_tools module~grd1->module~mathlib module~grd1->module~precision module~grd1->module~types module~grd1->module~atomic_structure_m module~ecp_tool ecp_tool module~grd1->module~ecp_tool module~grd1->module~io_constants module~mod_1e_primitives mod_1e_primitives module~grd1->module~mod_1e_primitives module~mod_shell_tools mod_shell_tools module~grd1->module~mod_shell_tools module~mathlib->module~precision module~oqp_linalg oqp_linalg module~mathlib->module~oqp_linalg 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 iso_c_binding iso_c_binding module~oqp_tagarray_driver->iso_c_binding tagarray tagarray module~oqp_tagarray_driver->tagarray module~precision->iso_fortran_env module~types->module~basis_tools module~types->module~precision module~types->iso_c_binding module~types->module~atomic_structure_m module~functionals functionals module~types->module~functionals module~types->module~parallel module~types->tagarray module~util->module~precision module~atomic_structure_m->iso_c_binding module~ecp_tool->module~basis_tools module~ecp_tool->module~precision module~ecp_tool->iso_c_binding module~ecp_tool->iso_fortran_env module~libecp_result libecp_result module~ecp_tool->module~libecp_result module~libecpint_wrapper libecpint_wrapper module~ecp_tool->module~libecpint_wrapper module~functionals->module~precision module~functionals->iso_c_binding xc_f03_lib_m xc_f03_lib_m module~functionals->xc_f03_lib_m module~mod_1e_primitives->module~constants module~mod_1e_primitives->iso_fortran_env module~mod_1e_primitives->module~mod_shell_tools module~mod_gauss_hermite mod_gauss_hermite module~mod_1e_primitives->module~mod_gauss_hermite module~rys rys module~mod_1e_primitives->module~rys module~xyz_order xyz_order module~mod_1e_primitives->module~xyz_order module~mod_shell_tools->module~basis_tools module~mod_shell_tools->module~precision module~blas_wrap blas_wrap module~oqp_linalg->module~blas_wrap module~lapack_wrap lapack_wrap module~oqp_linalg->module~lapack_wrap module~parallel->module~precision module~parallel->iso_c_binding module~parallel->iso_fortran_env mpi mpi module~parallel->mpi module~blas_wrap->module~messages module~blas_wrap->module~precision module~mathlib_types mathlib_types module~blas_wrap->module~mathlib_types module~lapack_wrap->module~messages module~lapack_wrap->module~precision module~lapack_wrap->module~mathlib_types module~libecp_result->iso_c_binding module~libecpint_wrapper->iso_c_binding module~mod_gauss_hermite->module~precision module~rys->module~constants module~rys->module~precision module~rys_lut rys_lut module~rys->module~rys_lut

Arguments

Type IntentOptional Attributes Name
type(information), intent(inout) :: infos
type(basis_set), intent(inout) :: basis

Calls

proc~~tdhf_1e_grad~~CallsGraph proc~tdhf_1e_grad tdhf_1e_grad interface~data_has_tags data_has_tags proc~tdhf_1e_grad->interface~data_has_tags interface~show_message show_message proc~tdhf_1e_grad->interface~show_message interface~tagarray_get_data tagarray_get_data proc~tdhf_1e_grad->interface~tagarray_get_data proc~eijden eijden proc~tdhf_1e_grad->proc~eijden proc~grad_1e_ecp grad_1e_ecp proc~tdhf_1e_grad->proc~grad_1e_ecp proc~grad_ee_kinetic grad_ee_kinetic proc~tdhf_1e_grad->proc~grad_ee_kinetic proc~grad_ee_overlap grad_ee_overlap proc~tdhf_1e_grad->proc~grad_ee_overlap proc~grad_en_hellman_feynman grad_en_hellman_feynman proc~tdhf_1e_grad->proc~grad_en_hellman_feynman proc~grad_en_pulay grad_en_pulay proc~tdhf_1e_grad->proc~grad_en_pulay proc~grad_nn grad_nn proc~tdhf_1e_grad->proc~grad_nn proc~eijden->interface~data_has_tags proc~eijden->interface~tagarray_get_data interface~unpack_matrix unpack_matrix proc~eijden->interface~unpack_matrix proc~orthogonal_transform_sym orthogonal_transform_sym proc~eijden->proc~orthogonal_transform_sym none~bcast par_env_t%bcast proc~grad_1e_ecp->none~bcast none~init~14 par_env_t%init proc~grad_1e_ecp->none~init~14 proc~add_ecpder add_ecpder proc~grad_1e_ecp->proc~add_ecpder interface~bas_norm_matrix bas_norm_matrix proc~grad_ee_kinetic->interface~bas_norm_matrix proc~grad_ee_kinetic->interface~unpack_matrix none~alloc~2 shpair_t%alloc proc~grad_ee_kinetic->none~alloc~2 none~fetch_by_id shell_t%fetch_by_id proc~grad_ee_kinetic->none~fetch_by_id none~shell_pair shpair_t%shell_pair proc~grad_ee_kinetic->none~shell_pair proc~comp_kinetic_der1 comp_kinetic_der1 proc~grad_ee_kinetic->proc~comp_kinetic_der1 proc~grad_ee_overlap->interface~bas_norm_matrix proc~grad_ee_overlap->interface~unpack_matrix proc~grad_ee_overlap->none~alloc~2 proc~grad_ee_overlap->none~fetch_by_id proc~grad_ee_overlap->none~shell_pair proc~comp_overlap_der1 comp_overlap_der1 proc~grad_ee_overlap->proc~comp_overlap_der1 proc~grad_en_hellman_feynman->interface~bas_norm_matrix proc~grad_en_hellman_feynman->interface~unpack_matrix proc~grad_en_hellman_feynman->none~alloc~2 proc~grad_en_hellman_feynman->none~fetch_by_id proc~grad_en_hellman_feynman->none~shell_pair proc~comp_coulomb_helfeyder1 comp_coulomb_helfeyder1 proc~grad_en_hellman_feynman->proc~comp_coulomb_helfeyder1 proc~grad_en_pulay->interface~bas_norm_matrix proc~grad_en_pulay->interface~unpack_matrix proc~grad_en_pulay->none~alloc~2 proc~grad_en_pulay->none~fetch_by_id proc~grad_en_pulay->none~shell_pair proc~comp_coulomb_der1 comp_coulomb_der1 proc~grad_en_pulay->proc~comp_coulomb_der1 proc~unpack_f90 UNPACK_F90 interface~unpack_matrix->proc~unpack_f90 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_first_derivs compute_first_derivs proc~add_ecpder->interface~compute_first_derivs interface~free_integrator free_integrator proc~add_ecpder->interface~free_integrator interface~free_result free_result proc~add_ecpder->interface~free_result interface~init_integrator init_integrator proc~add_ecpder->interface~init_integrator interface~init_integrator_instance init_integrator_instance proc~add_ecpder->interface~init_integrator_instance interface~set_ecp_basis set_ecp_basis proc~add_ecpder->interface~set_ecp_basis none~bf_to_shell basis_set%bf_to_shell proc~add_ecpder->none~bf_to_shell none~evaluate rys_root_t%evaluate proc~comp_coulomb_der1->none~evaluate proc~comp_coulomb_helfeyder1->none~evaluate proc~doquadgausshermite doQuadGaussHermite proc~comp_kinetic_der1->proc~doquadgausshermite proc~comp_overlap_der1->proc~doquadgausshermite proc~orthogonal_transform_sym->interface~show_message proc~oqp_dgemm_i64 oqp_dgemm_i64 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 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 proc~oqp_dgemm_i64->interface~show_message dgemm dgemm proc~oqp_dgemm_i64->dgemm 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

Called by

proc~~tdhf_1e_grad~~CalledByGraph proc~tdhf_1e_grad tdhf_1e_grad proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->proc~tdhf_1e_grad proc~tdhf_gradient_c tdhf_gradient_C proc~tdhf_gradient_c->proc~tdhf_gradient