dft_initialize Subroutine

public subroutine dft_initialize(infos, basis, molGrid, orbitals_cutoff, verbose)

Uses

  • proc~~dft_initialize~~UsesGraph proc~dft_initialize dft_initialize module~basis_tools basis_tools proc~dft_initialize->module~basis_tools module~types types proc~dft_initialize->module~types 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~io_constants io_constants module~basis_tools->module~io_constants module~parallel parallel module~basis_tools->module~parallel module~precision precision module~basis_tools->module~precision module~types->module~basis_tools iso_c_binding iso_c_binding module~types->iso_c_binding module~types->module~atomic_structure_m module~functionals functionals module~types->module~functionals module~types->module~parallel module~types->module~precision tagarray tagarray module~types->tagarray module~atomic_structure_m->iso_c_binding module~constants->module~precision module~functionals->iso_c_binding module~functionals->module~precision xc_f03_lib_m xc_f03_lib_m module~functionals->xc_f03_lib_m module~parallel->iso_c_binding module~parallel->iso_fortran_env module~parallel->module~precision mpi mpi module~parallel->mpi module~precision->iso_fortran_env

Arguments

Type IntentOptional Attributes Name
type(information), intent(inout) :: infos
type(basis_set), intent(inout) :: basis
type(dft_grid_t), intent(inout) :: molGrid
real(kind=dp), optional :: orbitals_cutoff
logical, optional :: verbose

Calls

proc~~dft_initialize~~CallsGraph proc~dft_initialize dft_initialize interface~show_message show_message proc~dft_initialize->interface~show_message none~add_atomic_grid dft_grid_t%add_atomic_grid proc~dft_initialize->none~add_atomic_grid none~add_grid sorted_grid_t%add_grid proc~dft_initialize->none~add_grid none~compress dft_grid_t%compress proc~dft_initialize->none~compress none~find_neighbours dft_grid_t%find_neighbours proc~dft_initialize->none~find_neighbours none~reset dft_grid_t%reset proc~dft_initialize->none~reset none~set_screening basis_set%set_screening proc~dft_initialize->none~set_screening proc~c_f_char c_f_char proc~dft_initialize->proc~c_f_char proc~dft_fc_blk dft_fc_blk proc~dft_initialize->proc~dft_fc_blk proc~get_radial_grid get_radial_grid proc~dft_initialize->proc~get_radial_grid proc~libxc_input libxc_input proc~dft_initialize->proc~libxc_input proc~set_bragg_slater set_bragg_slater proc~dft_initialize->proc~set_bragg_slater none~add_slices dft_grid_t%add_slices none~add_atomic_grid->none~add_slices none~get~5 list_grid_3d_t%get none~add_grid->none~get~5 none~set~4 list_grid_3d_t%set none~add_grid->none~set~4 proc~lebedev_get_grid lebedev_get_grid none~add_grid->proc~lebedev_get_grid none~set~2 partition_function%set none~find_neighbours->none~set~2 none~init~21 sorted_grid_t%init none~reset->none~init~21 none~getbyid list_grid_3d_t%getByID proc~dft_fc_blk->none~getbyid proc~dft_fc_blk->none~set~2 set set proc~get_radial_grid->set transform transform proc~get_radial_grid->transform proc~libxc_input->interface~show_message none~add_functional functional_t%add_functional proc~libxc_input->none~add_functional none~can_calculate functional_t%can_calculate proc~libxc_input->none~can_calculate xc_f03_reference xc_f03_reference proc~libxc_input->xc_f03_reference xc_f03_reference_doi xc_f03_reference_doi proc~libxc_input->xc_f03_reference_doi xc_f03_version_string xc_f03_version_string proc~libxc_input->xc_f03_version_string none~add_functional->interface~show_message xc_f03_func_get_info xc_f03_func_get_info none~add_functional->xc_f03_func_get_info xc_f03_func_info_get_family xc_f03_func_info_get_family none~add_functional->xc_f03_func_info_get_family xc_f03_func_info_get_flags xc_f03_func_info_get_flags none~add_functional->xc_f03_func_info_get_flags xc_f03_func_info_get_kind xc_f03_func_info_get_kind none~add_functional->xc_f03_func_info_get_kind xc_f03_func_info_get_name xc_f03_func_info_get_name none~add_functional->xc_f03_func_info_get_name xc_f03_func_info_get_references xc_f03_func_info_get_references none~add_functional->xc_f03_func_info_get_references xc_f03_func_init xc_f03_func_init none~add_functional->xc_f03_func_init xc_f03_func_reference_get_doi xc_f03_func_reference_get_doi none~add_functional->xc_f03_func_reference_get_doi xc_f03_func_reference_get_ref xc_f03_func_reference_get_ref none~add_functional->xc_f03_func_reference_get_ref xc_f03_func_set_ext_params xc_f03_func_set_ext_params none~add_functional->xc_f03_func_set_ext_params xc_f03_hyb_cam_coef xc_f03_hyb_cam_coef none~add_functional->xc_f03_hyb_cam_coef xc_f03_hyb_exx_coef xc_f03_hyb_exx_coef none~add_functional->xc_f03_hyb_exx_coef none~add_slices->none~get~5 none~extend dft_grid_t%extend none~add_slices->none~extend none~setslice dft_grid_t%setSlice none~add_slices->none~setslice none~check grid_3d_t%check none~get~5->none~check none~init~22 list_grid_3d_t%init none~init~21->none~init~22 none~set~4->none~get~5 none~push list_grid_3d_t%push none~set~4->none~push proc~lebedev_get_grid->interface~show_message none~clear~2 list_grid_3d_t%clear none~init~22->none~clear~2

Called by

proc~~dft_initialize~~CalledByGraph proc~dft_initialize dft_initialize proc~hf_energy hf_energy proc~hf_energy->proc~dft_initialize proc~hf_gradient hf_gradient proc~hf_gradient->proc~dft_initialize proc~oqp_tdhf_z_vector oqp_tdhf_z_vector proc~oqp_tdhf_z_vector->proc~dft_initialize proc~tdhf_energy tdhf_energy proc~tdhf_energy->proc~dft_initialize proc~tdhf_gradient tdhf_gradient proc~tdhf_gradient->proc~dft_initialize proc~tdhf_energy_c tdhf_energy_C proc~tdhf_energy_c->proc~tdhf_energy proc~tdhf_gradient_c tdhf_gradient_C proc~tdhf_gradient_c->proc~tdhf_gradient proc~tdhf_z_vector_c tdhf_z_vector_C proc~tdhf_z_vector_c->proc~oqp_tdhf_z_vector