Provides Cartesian and spherical orbital pointers and indices. More...
Functions | |
| subroutine | create_orbital_pointers (maxl) |
| Allocate and initialize the orbital pointers. | |
| subroutine, public | deallocate_orbital_pointers () |
| Deallocate the orbital pointers. | |
| subroutine, public | init_orbital_pointers (maxl) |
| Initialize or update the orbital pointers. | |
Variables | |
| CHARACTER(len=*), parameter, private | moduleN = 'orbital_pointers' |
| INTEGER, save, public | current_maxl = -1 |
| INTEGER, dimension(:), allocatable, public | nco |
| INTEGER, dimension(:), allocatable, public | ncoset |
| INTEGER, dimension(:), allocatable, public | nso |
| INTEGER, dimension(:), allocatable, public | nsoset |
| INTEGER, dimension(:,:), allocatable, public | indco |
| INTEGER, dimension(:,:), allocatable, public | indso |
| INTEGER, dimension(:,:), allocatable, public | so |
| INTEGER, dimension(:,:), allocatable, public | soset |
| INTEGER, dimension(:,:,:), allocatable, public | co |
| INTEGER, dimension(:,:,:), allocatable, public | coset |
Detailed Description
Provides Cartesian and spherical orbital pointers and indices.
- History
- reallocate eliminated (17.07.2002,MK)
- restructured and cleaned (20.05.2004,MK)
Function Documentation
| subroutine orbital_pointers::create_orbital_pointers | ( | INTEGER,intent(in) | maxl | ) | [private] |
Allocate and initialize the orbital pointers.
- Date:
- 20.05.2004
- Version:
- 1.0
Definition at line 74 of file orbital_pointers.f90.
References co, coset, current_maxl, indco, indso, kinds::int_size, nco, ncoset, nso, nsoset, so, and soset.
Referenced by init_orbital_pointers().
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| subroutine,public orbital_pointers::deallocate_orbital_pointers | ( | ) |
Deallocate the orbital pointers.
- Date:
- 20.05.2005
- Version:
- 1.0
Definition at line 242 of file orbital_pointers.f90.
References co, coset, current_maxl, indco, indso, nco, ncoset, nso, nsoset, so, and soset.
Referenced by environment::cp2k_finalize(), and init_orbital_pointers().
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| subroutine,public orbital_pointers::init_orbital_pointers | ( | INTEGER,intent(in) | maxl | ) |
Initialize or update the orbital pointers.
- Date:
- 07.06.2000
- Version:
- 1.0
Definition at line 313 of file orbital_pointers.f90.
References create_orbital_pointers(), current_maxl, and deallocate_orbital_pointers().
Referenced by core_ppl::build_core_ppl(), core_ppnl::build_core_ppnl(), qs_elec_field::build_efg_matrix(), qs_fermi_contact::build_fermi_contact_matrix(), qs_spin_orbit::build_pso_matrix(), qs_environment::qs_init_subsys(), and atomic_kind_types::read_atomic_kind().
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Variable Documentation
| INTEGER,dimension(:,:,:),allocatable,public orbital_pointers::co |
Definition at line 45 of file orbital_pointers.f90.
Referenced by create_orbital_pointers(), orbital_transformation_matrices::create_spherical_harmonics(), deallocate_orbital_pointers(), external_potential_types::init_cprj_ppnl(), and orbital_transformation_matrices::write_matrix().
| INTEGER,dimension(:,:,:),allocatable,public orbital_pointers::coset |
Definition at line 45 of file orbital_pointers.f90.
Referenced by ai_derivatives::adbdr(), qs_operators_ao::ang_mom(), ai_angmom::angmom(), qs_collocate_density::calculate_ppl_grid(), qs_collocate_density::calculate_rho_nlcc(), qs_collocate_density::collocate_pgf_product_rspace(), ai_moments::cossin(), ai_coulomb::coulomb2(), ai_coulomb::coulomb2_new(), ai_coulomb::coulomb3(), create_orbital_pointers(), ai_derivatives::dabdr(), deallocate_orbital_pointers(), ai_elec_field::efg(), qs_interactions::exp_radius_very_extended(), ai_fermi_contact::fermi_contact(), qs_integrate_potential_low::force_update(), ai_coulomb_test::geminal_test1(), ai_coulomb_test::geminal_test2(), ai_coulomb_test::geminal_test3(), ai_coulomb_test::geminal_test4(), ai_geminals::gemint2_derivative(), ai_geminals::gemnorm(), ai_geminals::gg_trans1(), ai_geminals::gg_trans2(), qs_integrate_potential_low::hab_derivatives(), ai_geminals::hrr(), qs_linres_op::ind_m2(), ai_overlap3::indices(), basis_set_types::init_cphi_and_sphi(), basis_set_types::init_norm_cgf_aux(), integrate_general_opt(), integrate_general_subpatch(), integrate_general_wings(), integrate_ortho(), qs_integrate_potential_low::integrate_pgf_product_rspace(), qs_integrate_potential::integrate_ppl_rspace(), qs_integrate_potential::integrate_rho_nlcc(), ai_kinetic::kinetic(), qs_operators_ao::lin_mom(), ai_moments::moment(), qs_modify_pab_block::oneterm_diidii(), qs_modify_pab_block::oneterm_dijdij(), ai_oneelectron::os_3center(), ai_os_rr::os_rr_coul(), ai_overlap_new::overlap(), ai_overlap3::overlap3_old(), qs_modify_pab_block::prepare_adb_m_dab(), qs_modify_pab_block::prepare_arb(), qs_modify_pab_block::prepare_ardb_m_darb(), qs_modify_pab_block::prepare_dab_p_adb(), qs_modify_pab_block::prepare_dadb(), qs_modify_pab_block::prepare_diadib(), qs_modify_pab_block::prepare_diiadiib(), qs_modify_pab_block::prepare_dijadijb(), primitive_integrate(), primitive_value(), ai_spin_orbit::pso(), ai_overlap3::reduce_index(), ai_geminals_debug::transform1(), ai_geminals_debug::transform2(), ai_verfc::verfc(), core_ae::verfc_force(), qs_integrate_potential_low::virial_update(), and ai_geminals::vrr().
| INTEGER,save,public orbital_pointers::current_maxl = -1 |
Definition at line 40 of file orbital_pointers.f90.
Referenced by create_orbital_pointers(), deallocate_orbital_pointers(), init_orbital_pointers(), and qs_moments::qs_moment_locop().
| INTEGER,dimension(:,:),allocatable,public orbital_pointers::indco |
Definition at line 43 of file orbital_pointers.f90.
Referenced by qs_efield_berry::berry_mat_derivs(), qs_kinetic::build_kinetic_matrix(), qs_oce_methods::build_oce_block(), qs_overlap::build_overlap_matrix(), paw_proj_set_types::build_projector(), lri_environment_types::build_projector_basis(), qs_rho0_methods::calculate_rho0_atom(), qs_harmonics_atom::create_harmonics_atom(), create_orbital_pointers(), soft_basis_set::create_soft_basis(), deallocate_orbital_pointers(), qs_geminals::geminal_charge(), qs_rho0_ggrid::integrate_vhg0_rspace(), qs_util::transform_c2s(), qs_util::transform_s2c(), and qs_mo_types::write_mo_set_to_output_unit().
| INTEGER,dimension(:,:),allocatable,public orbital_pointers::indso |
Definition at line 43 of file orbital_pointers.f90.
Referenced by qs_linres_atom_current::calculate_jrho_atom_rad(), qs_rho_atom_methods::calculate_rho_atom(), hartree_local_methods::calculate_Vh_1center(), create_orbital_pointers(), deallocate_orbital_pointers(), qs_vxc_atom::dgaVtaudgb(), qs_vxc_atom::gaVxcgb_GC(), qs_vxc_atom::gaVxcgb_noGC(), qs_rho_atom_methods::init_rho_atom(), scptb_ks_matrix::scp_coulomb(), hartree_local_methods::Vh_1c_atom_integrals(), hartree_local_methods::Vh_1c_gg_integrals(), qs_electric_field_gradient::vlimit_atom(), and qs_scf_post_gpw::write_mo_free_results().
| CHARACTER(len=*),parameter,private orbital_pointers::moduleN = 'orbital_pointers' |
Definition at line 38 of file orbital_pointers.f90.
| INTEGER,dimension(:),allocatable,public orbital_pointers::nco |
Definition at line 42 of file orbital_pointers.f90.
Referenced by xray_diffraction::calculate_rhotot_elec_gspace(), hfx_energy_potential::coulomb4(), create_orbital_pointers(), deallocate_orbital_pointers(), hfx_libint_interface::evaluate_eri_screen(), hfx_derivatives::forces4(), hfx_types::hfx_create_basis_types(), hfx_energy_potential::integrate_four_center(), and mp2_direct_method::mp2_canonical_direct_single_batch().
| INTEGER,dimension(:),allocatable,public orbital_pointers::ncoset |
Definition at line 42 of file orbital_pointers.f90.
Referenced by qs_core_hamiltonian::build_core_hamiltonian_matrix(), scptb_core_matrix::build_scptb_core_matrix(), hfx_screening_methods::calc_pair_dist_radii(), rt_propagation_utils::calc_S_derivs(), hfx_screening_methods::calc_screening_functions(), xas_methods::calc_stogto_overlap(), qs_linres_current::calculate_jrho_resp(), mp2_ri_gpw::calculate_Lmin1(), scp_density_methods::collocate_scp_density(), create_orbital_pointers(), deallocate_orbital_pointers(), hfx_derivatives::derivatives_four_center(), qs_loc_utils::get_berry_operator(), hfx_types::hfx_create_basis_types(), scp_hartree_1center::integrate_a_vhscp_b(), hfx_energy_potential::integrate_four_center(), scp_density_methods::integrate_rhoscp_vrspace(), scp_hartree_1center::integrate_vhscp_gcore(), scp_hartree_1center::integrate_vhscp_gscp(), lri_environment_methods::lri_int_ab(), lri_environment_methods::lri_int_oo(), mp2_direct_method::mp2_canonical_direct_single_batch(), and scp_dispersion::scp_qs_dispersion().
| INTEGER,dimension(:),allocatable,public orbital_pointers::nso |
Definition at line 42 of file orbital_pointers.f90.
Referenced by qs_pdos::calculate_projected_dos(), hfx_energy_potential::coulomb4(), create_orbital_pointers(), deallocate_orbital_pointers(), hfx_derivatives::forces4(), hfx_types::hfx_create_basis_types(), cp_dbcsr_output::write_matrix_sym(), and population_analyses::write_orbpop().
| INTEGER,dimension(:),allocatable,public orbital_pointers::nsoset |
Definition at line 42 of file orbital_pointers.f90.
Referenced by create_orbital_pointers(), and deallocate_orbital_pointers().
| INTEGER,dimension(:,:),allocatable,public orbital_pointers::so |
Definition at line 44 of file orbital_pointers.f90.
Referenced by create_orbital_pointers(), and deallocate_orbital_pointers().
| INTEGER,dimension(:,:),allocatable,public orbital_pointers::soset |
Definition at line 44 of file orbital_pointers.f90.
Referenced by create_orbital_pointers(), and deallocate_orbital_pointers().
