#include "cp_common_uses.h"
Include dependency graph for external_potential_types.f90:
Go to the source code of this file.
Classes | |
| struct | external_potential_types::all_potential_type |
| struct | external_potential_types::fist_potential_type |
| struct | external_potential_types::gth_potential_type |
| struct | external_potential_types::all_potential_p_type |
| struct | external_potential_types::gth_potential_p_type |
| interface | external_potential_types::allocate_potential |
| interface | external_potential_types::deallocate_potential |
| interface | external_potential_types::get_potential |
| interface | external_potential_types::init_potential |
| interface | external_potential_types::read_potential |
| interface | external_potential_types::set_potential |
| interface | external_potential_types::write_potential |
Namespaces | |
| namespace | external_potential_types |
Definition of the atomic potential types. | |
Functions | |
| subroutine | external_potential_types::allocate_all_potential (potential, error) |
| Allocate an atomic all-electron potential data set. | |
| subroutine | external_potential_types::allocate_fist_potential (potential, error) |
| Allocate an effective charge and inducible dipole potential data set. | |
| subroutine | external_potential_types::allocate_gth_potential (potential, error) |
| Allocate an atomic GTH potential data set. | |
| subroutine | external_potential_types::deallocate_all_potential (potential, error) |
| Deallocate an atomic all-electron potential data set. | |
| subroutine | external_potential_types::deallocate_fist_potential (potential, error) |
| Deallocate an effective charge and inducible dipole potential data set. | |
| subroutine | external_potential_types::deallocate_gth_potential (potential, error) |
| Deallocate an atomic GTH potential data set. | |
| subroutine | external_potential_types::get_all_potential (potential, name, alpha_core_charge, ccore_charge, core_charge_radius, z, zeff, zeff_correction, elec_conf) |
| Get attributes of an all-electron potential data set. | |
| subroutine | external_potential_types::get_fist_potential (potential, name, apol, cpol, mm_radius, qeff, qmmm_corr_radius, qmmm_radius) |
| Get attributes of an effective point charge and inducible dipole potential. | |
| subroutine | external_potential_types::get_gth_potential (potential, name, alpha_core_charge, alpha_ppl, ccore_charge, cerf_ppl, core_charge_radius, ppl_radius, ppnl_radius, lppnl, lprj_ppnl_max, nexp_ppl, nppnl, nprj_ppnl_max, z, zeff, zeff_correction, ppl_present, ppnl_present, alpha_ppnl, cexp_ppl, elec_conf, nprj_ppnl, cprj, cprj_ppnl, vprj_ppnl, hprj_ppnl, lpot_present, nexp_lpot, alpha_lpot, nct_lpot, cval_lpot, lsd_present, nexp_lsd, alpha_lsd, nct_lsd, cval_lsd, nlcc_present, nexp_nlcc, alpha_nlcc, nct_nlcc, cval_nlcc) |
| Get attributes of a GTH potential data set. | |
| subroutine | external_potential_types::init_cprj_ppnl (potential, error) |
| Initialise the coefficients of the projectors of the non-local part of the GTH pseudopotential and the transformation matrices for Cartesian overlap integrals between the orbital basis functions and the projector functions. | |
| subroutine | external_potential_types::init_gth_potential (potential, error) |
| Initialise a GTH potential data set structure. | |
| subroutine | external_potential_types::init_vprj_ppnl (potential, error) |
| Initialise the h(i,j) projector coefficients of the non-local part of the GTH pseudopotential. | |
| subroutine | external_potential_types::init_all_potential (potential, itype, zeff, zeff_correction, error) |
| subroutine | external_potential_types::read_all_potential (element_symbol, potential_name, potential, zeff_correction, para_env, dft_section, potential_section, error) |
| Read an atomic all-electron potential data set. | |
| subroutine | external_potential_types::read_gth_potential (element_symbol, potential_name, potential, zeff_correction, para_env, dft_section, potential_section, error) |
| Read an atomic GTH potential data set. | |
| subroutine, public | external_potential_types::set_default_all_potential (potential, z, zeff_correction, error) |
| subroutine | external_potential_types::set_all_potential (potential, name, alpha_core_charge, ccore_charge, core_charge_radius, z, zeff, zeff_correction, elec_conf) |
| Set the attributes of an all-electron potential data set. | |
| subroutine | external_potential_types::set_fist_potential (potential, apol, cpol, qeff, mm_radius, qmmm_corr_radius, qmmm_radius) |
| Set the attributes of an effective charge and inducible point dipole potential data set. | |
| subroutine | external_potential_types::set_gth_potential (potential, name, alpha_core_charge, alpha_ppl, ccore_charge, cerf_ppl, core_charge_radius, ppl_radius, ppnl_radius, lppnl, lprj_ppnl_max, nexp_ppl, nppnl, nprj_ppnl_max, z, zeff, zeff_correction, alpha_ppnl, cexp_ppl, elec_conf, nprj_ppnl, cprj, cprj_ppnl, vprj_ppnl, hprj_ppnl) |
| Set the attributes of a GTH potential data set. | |
| subroutine | external_potential_types::write_all_potential (potential, output_unit, error) |
| subroutine | external_potential_types::write_gth_potential (potential, output_unit, error) |
Variables | |
| CHARACTER(len=*), parameter, private | external_potential_types::moduleN = 'external_potential_types' |
