sirius::config_t::parameters_t Class Reference

Parameters of the simulation. More...

#include <config.hpp>

Public Member Functions
	parameters_t (nlohmann::json &dict__)
auto	electronic_structure_method () const
	Type of electronic structure method. More...
void	electronic_structure_method (std::string electronic_structure_method__)
auto	xc_functionals () const
	List of XC functionals (typically contains exchange term and correlation term). More...
void	xc_functionals (std::vector< std::string > xc_functionals__)
auto	core_relativity () const
	Type of core-states relativity in full-potential LAPW case. More...
void	core_relativity (std::string core_relativity__)
auto	valence_relativity () const
	Type of valence states relativity in full-potential LAPW case. More...
void	valence_relativity (std::string valence_relativity__)
auto	num_bands () const
	Number of bands. More...
void	num_bands (int num_bands__)
auto	num_fv_states () const
	Number of first-variational states. More...
void	num_fv_states (int num_fv_states__)
auto	smearing_width () const
	Width of the smearing delta-function in the units of [Ha]. More...
void	smearing_width (double smearing_width__)
auto	smearing () const
	Type of occupancy smearing. More...
void	smearing (std::string smearing__)
auto	pw_cutoff () const
	Cutoff for plane-waves (for density and potential expansion) in the units of [a.u.^-1]. More...
void	pw_cutoff (double pw_cutoff__)
auto	aw_cutoff () const
	Cutoff for augmented-wave functions. More...
void	aw_cutoff (double aw_cutoff__)
auto	gk_cutoff () const
	Cutoff for |G+k| plane-waves in the units of [a.u.^-1]. More...
void	gk_cutoff (double gk_cutoff__)
auto	lmax_apw () const
	Maximum l for APW functions. More...
void	lmax_apw (int lmax_apw__)
auto	lmax_rho () const
	Maximum l for density expansion in real spherical harmonics. More...
void	lmax_rho (int lmax_rho__)
auto	lmax_pot () const
	Maximum l for potential expansion in real spherical harmonics. More...
void	lmax_pot (int lmax_pot__)
auto	num_mag_dims () const
	Number of dimensions of the magnetization and effective magnetic field vector. More...
void	num_mag_dims (int num_mag_dims__)
auto	auto_rmt () const
	A choice of scaleing muffin-tin radii automatically. More...
void	auto_rmt (int auto_rmt__)
auto	ngridk () const
	Regular k-point grid for the SCF ground state. More...
void	ngridk (std::array< int, 3 > ngridk__)
auto	shiftk () const
	Shift in the k-point grid. More...
void	shiftk (std::array< int, 3 > shiftk__)
auto	vk () const
	Specific list of k-point coordinates. More...
void	vk (std::vector< std::array< double, 3 > > vk__)
auto	num_dft_iter () const
	Number of SCF iterations. More...
void	num_dft_iter (int num_dft_iter__)
auto	energy_tol () const
	Tolerance in total energy change (in units of [Ha]). More...
void	energy_tol (double energy_tol__)
auto	density_tol () const
	Tolerance for the density mixing. More...
void	density_tol (double density_tol__)
auto	molecule () const
	True if this is a molecule calculation. More...
void	molecule (bool molecule__)
auto	gamma_point () const
	True if gamma-point (real) version of the PW code is used. More...
void	gamma_point (bool gamma_point__)
auto	so_correction () const
	True if spin-orbit correction is applied. More...
void	so_correction (bool so_correction__)
auto	hubbard_correction () const
	True if Hubbard U correction is applied. More...
void	hubbard_correction (bool hubbard_correction__)
auto	use_symmetry () const
	True if symmetry is used. More...
void	use_symmetry (bool use_symmetry__)
auto	use_ibz () const
	Use irreducible Brillouin zone. More...
void	use_ibz (bool use_ibz__)
auto	nn_radius () const
	Radius of atom nearest-neighbour cluster. More...
void	nn_radius (double nn_radius__)
auto	reduce_aux_bf () const
	Reduction of the auxiliary magnetic field at each SCF step. More...
void	reduce_aux_bf (double reduce_aux_bf__)
auto	extra_charge () const
	Introduce extra charge to the system. Positive charge means extra holes, negative charge - extra electrons. More...
void	extra_charge (double extra_charge__)
auto	xc_dens_tre () const
	XC density threshold (debug purposes). More...
void	xc_dens_tre (double xc_dens_tre__)
auto	use_scf_correction () const
	True if SCF correction to total energy should be computed. More...
void	use_scf_correction (bool use_scf_correction__)
auto	precision_wf () const
	The floating point precision of the Kohn-Sham wave-functions. More...
void	precision_wf (std::string precision_wf__)
auto	precision_hs () const
	The floating point precision of the Hamiltonian subspace matrices. More...
void	precision_hs (std::string precision_hs__)
auto	precision_gs () const
	The final floating point precision of the ground state DFT calculation (dev options). More...
void	precision_gs (std::string precision_gs__)

Private Attributes
nlohmann::json &	dict_

Detailed Description

Parameters of the simulation.

Most of this parameters control the behavior of high-level classes like sirius::DFT_ground_state.

Definition at line 908 of file config.hpp.

Constructor & Destructor Documentation

parameters_t()

sirius::config_t::parameters_t::parameters_t ( nlohmann::json &  dict__ )

inline

Definition at line 911 of file config.hpp.

Member Function Documentation

electronic_structure_method() [1/2]

auto sirius::config_t::parameters_t::electronic_structure_method ( ) const

inline

Type of electronic structure method.

Definition at line 916 of file config.hpp.

electronic_structure_method() [2/2]

void sirius::config_t::parameters_t::electronic_structure_method ( std::string  electronic_structure_method__ )

inline

Definition at line 920 of file config.hpp.

xc_functionals() [1/2]

auto sirius::config_t::parameters_t::xc_functionals ( ) const

inline

List of XC functionals (typically contains exchange term and correlation term).

Naming convention of LibXC is used, names should be provided in capital letters.

Definition at line 931 of file config.hpp.

xc_functionals() [2/2]

void sirius::config_t::parameters_t::xc_functionals ( std::vector< std::string >  xc_functionals__ )

inline

Definition at line 935 of file config.hpp.

core_relativity() [1/2]

auto sirius::config_t::parameters_t::core_relativity ( ) const

inline

Type of core-states relativity in full-potential LAPW case.

Definition at line 943 of file config.hpp.

core_relativity() [2/2]

void sirius::config_t::parameters_t::core_relativity ( std::string  core_relativity__ )

inline

Definition at line 947 of file config.hpp.

valence_relativity() [1/2]

auto sirius::config_t::parameters_t::valence_relativity ( ) const

inline

Type of valence states relativity in full-potential LAPW case.

Definition at line 955 of file config.hpp.

valence_relativity() [2/2]

void sirius::config_t::parameters_t::valence_relativity ( std::string  valence_relativity__ )

inline

Definition at line 959 of file config.hpp.

num_bands() [1/2]

auto sirius::config_t::parameters_t::num_bands ( ) const

inline

Number of bands.

In spin-collinear case this is the number of bands for each spin channel.

Definition at line 970 of file config.hpp.

num_bands() [2/2]

void sirius::config_t::parameters_t::num_bands ( int  num_bands__ )

inline

Definition at line 974 of file config.hpp.

num_fv_states() [1/2]

auto sirius::config_t::parameters_t::num_fv_states ( ) const

inline

Number of first-variational states.

Definition at line 982 of file config.hpp.

num_fv_states() [2/2]

void sirius::config_t::parameters_t::num_fv_states ( int  num_fv_states__ )

inline

Definition at line 986 of file config.hpp.

smearing_width() [1/2]

auto sirius::config_t::parameters_t::smearing_width ( ) const

inline

Width of the smearing delta-function in the units of [Ha].

Definition at line 994 of file config.hpp.

smearing_width() [2/2]

void sirius::config_t::parameters_t::smearing_width ( double  smearing_width__ )

inline

Definition at line 998 of file config.hpp.

smearing() [1/2]

auto sirius::config_t::parameters_t::smearing ( ) const

inline

Type of occupancy smearing.

Definition at line 1006 of file config.hpp.

smearing() [2/2]

void sirius::config_t::parameters_t::smearing ( std::string  smearing__ )

inline

Definition at line 1010 of file config.hpp.

pw_cutoff() [1/2]

auto sirius::config_t::parameters_t::pw_cutoff ( ) const

inline

Cutoff for plane-waves (for density and potential expansion) in the units of [a.u.^-1].

Definition at line 1018 of file config.hpp.

pw_cutoff() [2/2]

void sirius::config_t::parameters_t::pw_cutoff ( double  pw_cutoff__ )

inline

Definition at line 1022 of file config.hpp.

aw_cutoff() [1/2]

auto sirius::config_t::parameters_t::aw_cutoff ( ) const

inline

Cutoff for augmented-wave functions.

This value is equal to R_{MT} * |G+k|_{max}

Definition at line 1033 of file config.hpp.

aw_cutoff() [2/2]

void sirius::config_t::parameters_t::aw_cutoff ( double  aw_cutoff__ )

inline

Definition at line 1037 of file config.hpp.

gk_cutoff() [1/2]

auto sirius::config_t::parameters_t::gk_cutoff ( ) const

inline

Cutoff for |G+k| plane-waves in the units of [a.u.^-1].

Definition at line 1045 of file config.hpp.

gk_cutoff() [2/2]

void sirius::config_t::parameters_t::gk_cutoff ( double  gk_cutoff__ )

inline

Definition at line 1049 of file config.hpp.

lmax_apw() [1/2]

auto sirius::config_t::parameters_t::lmax_apw ( ) const

inline

Maximum l for APW functions.

Definition at line 1057 of file config.hpp.

lmax_apw() [2/2]

void sirius::config_t::parameters_t::lmax_apw ( int  lmax_apw__ )

inline

Definition at line 1061 of file config.hpp.

lmax_rho() [1/2]

auto sirius::config_t::parameters_t::lmax_rho ( ) const

inline

Maximum l for density expansion in real spherical harmonics.

Definition at line 1069 of file config.hpp.

lmax_rho() [2/2]

void sirius::config_t::parameters_t::lmax_rho ( int  lmax_rho__ )

inline

Definition at line 1073 of file config.hpp.

lmax_pot() [1/2]

auto sirius::config_t::parameters_t::lmax_pot ( ) const

inline

Maximum l for potential expansion in real spherical harmonics.

Definition at line 1081 of file config.hpp.

lmax_pot() [2/2]

void sirius::config_t::parameters_t::lmax_pot ( int  lmax_pot__ )

inline

Definition at line 1085 of file config.hpp.

num_mag_dims() [1/2]

auto sirius::config_t::parameters_t::num_mag_dims ( ) const

inline

Number of dimensions of the magnetization and effective magnetic field vector.

Definition at line 1093 of file config.hpp.

num_mag_dims() [2/2]

void sirius::config_t::parameters_t::num_mag_dims ( int  num_mag_dims__ )

inline

Definition at line 1097 of file config.hpp.

auto_rmt() [1/2]

auto sirius::config_t::parameters_t::auto_rmt ( ) const

inline

A choice of scaleing muffin-tin radii automatically.

Definition at line 1105 of file config.hpp.

auto_rmt() [2/2]

void sirius::config_t::parameters_t::auto_rmt ( int  auto_rmt__ )

inline

Definition at line 1109 of file config.hpp.

ngridk() [1/2]

auto sirius::config_t::parameters_t::ngridk ( ) const

inline

Regular k-point grid for the SCF ground state.

Definition at line 1117 of file config.hpp.

ngridk() [2/2]

void sirius::config_t::parameters_t::ngridk ( std::array< int, 3 >  ngridk__ )

inline

Definition at line 1121 of file config.hpp.

shiftk() [1/2]

auto sirius::config_t::parameters_t::shiftk ( ) const

inline

Shift in the k-point grid.

Definition at line 1129 of file config.hpp.

shiftk() [2/2]

void sirius::config_t::parameters_t::shiftk ( std::array< int, 3 >  shiftk__ )

inline

Definition at line 1133 of file config.hpp.

vk() [1/2]

auto sirius::config_t::parameters_t::vk ( ) const

inline

Specific list of k-point coordinates.

Definition at line 1141 of file config.hpp.

vk() [2/2]

void sirius::config_t::parameters_t::vk ( std::vector< std::array< double, 3 > >  vk__ )

inline

Definition at line 1145 of file config.hpp.

num_dft_iter() [1/2]

auto sirius::config_t::parameters_t::num_dft_iter ( ) const

inline

Number of SCF iterations.

Definition at line 1153 of file config.hpp.

num_dft_iter() [2/2]

void sirius::config_t::parameters_t::num_dft_iter ( int  num_dft_iter__ )

inline

Definition at line 1157 of file config.hpp.

energy_tol() [1/2]

auto sirius::config_t::parameters_t::energy_tol ( ) const

inline

Tolerance in total energy change (in units of [Ha]).

Definition at line 1165 of file config.hpp.

energy_tol() [2/2]

void sirius::config_t::parameters_t::energy_tol ( double  energy_tol__ )

inline

Definition at line 1169 of file config.hpp.

density_tol() [1/2]

auto sirius::config_t::parameters_t::density_tol ( ) const

inline

Tolerance for the density mixing.

Definition at line 1177 of file config.hpp.

density_tol() [2/2]

void sirius::config_t::parameters_t::density_tol ( double  density_tol__ )

inline

Definition at line 1181 of file config.hpp.

molecule() [1/2]

auto sirius::config_t::parameters_t::molecule ( ) const

inline

True if this is a molecule calculation.

Definition at line 1189 of file config.hpp.

molecule() [2/2]

void sirius::config_t::parameters_t::molecule ( bool  molecule__ )

inline

Definition at line 1193 of file config.hpp.

gamma_point() [1/2]

auto sirius::config_t::parameters_t::gamma_point ( ) const

inline

True if gamma-point (real) version of the PW code is used.

Definition at line 1201 of file config.hpp.

gamma_point() [2/2]

void sirius::config_t::parameters_t::gamma_point ( bool  gamma_point__ )

inline

Definition at line 1205 of file config.hpp.

so_correction() [1/2]

auto sirius::config_t::parameters_t::so_correction ( ) const

inline

True if spin-orbit correction is applied.

Definition at line 1213 of file config.hpp.

so_correction() [2/2]

void sirius::config_t::parameters_t::so_correction ( bool  so_correction__ )

inline

Definition at line 1217 of file config.hpp.

hubbard_correction() [1/2]

auto sirius::config_t::parameters_t::hubbard_correction ( ) const

inline

True if Hubbard U correction is applied.

Definition at line 1225 of file config.hpp.

hubbard_correction() [2/2]

void sirius::config_t::parameters_t::hubbard_correction ( bool  hubbard_correction__ )

inline

Definition at line 1229 of file config.hpp.

use_symmetry() [1/2]

auto sirius::config_t::parameters_t::use_symmetry ( ) const

inline

True if symmetry is used.

Definition at line 1237 of file config.hpp.

use_symmetry() [2/2]

void sirius::config_t::parameters_t::use_symmetry ( bool  use_symmetry__ )

inline

Definition at line 1241 of file config.hpp.

use_ibz() [1/2]

auto sirius::config_t::parameters_t::use_ibz ( ) const

inline

Use irreducible Brillouin zone.

Definition at line 1249 of file config.hpp.

use_ibz() [2/2]

void sirius::config_t::parameters_t::use_ibz ( bool  use_ibz__ )

inline

Definition at line 1253 of file config.hpp.

nn_radius() [1/2]

auto sirius::config_t::parameters_t::nn_radius ( ) const

inline

Radius of atom nearest-neighbour cluster.

Definition at line 1261 of file config.hpp.

nn_radius() [2/2]

void sirius::config_t::parameters_t::nn_radius ( double  nn_radius__ )

inline

Definition at line 1265 of file config.hpp.

reduce_aux_bf() [1/2]

auto sirius::config_t::parameters_t::reduce_aux_bf ( ) const

inline

Reduction of the auxiliary magnetic field at each SCF step.

Definition at line 1273 of file config.hpp.

reduce_aux_bf() [2/2]

void sirius::config_t::parameters_t::reduce_aux_bf ( double  reduce_aux_bf__ )

inline

Definition at line 1277 of file config.hpp.

extra_charge() [1/2]

auto sirius::config_t::parameters_t::extra_charge ( ) const

inline

Introduce extra charge to the system. Positive charge means extra holes, negative charge - extra electrons.

Definition at line 1285 of file config.hpp.

extra_charge() [2/2]

void sirius::config_t::parameters_t::extra_charge ( double  extra_charge__ )

inline

Definition at line 1289 of file config.hpp.

xc_dens_tre() [1/2]

auto sirius::config_t::parameters_t::xc_dens_tre ( ) const

inline

XC density threshold (debug purposes).

Definition at line 1297 of file config.hpp.

xc_dens_tre() [2/2]

void sirius::config_t::parameters_t::xc_dens_tre ( double  xc_dens_tre__ )

inline

Definition at line 1301 of file config.hpp.

use_scf_correction() [1/2]

auto sirius::config_t::parameters_t::use_scf_correction ( ) const

inline

True if SCF correction to total energy should be computed.

Definition at line 1309 of file config.hpp.

use_scf_correction() [2/2]

void sirius::config_t::parameters_t::use_scf_correction ( bool  use_scf_correction__ )

inline

Definition at line 1313 of file config.hpp.

precision_wf() [1/2]

auto sirius::config_t::parameters_t::precision_wf ( ) const

inline

The floating point precision of the Kohn-Sham wave-functions.

Definition at line 1321 of file config.hpp.

precision_wf() [2/2]

void sirius::config_t::parameters_t::precision_wf ( std::string  precision_wf__ )

inline

Definition at line 1325 of file config.hpp.

precision_hs() [1/2]

auto sirius::config_t::parameters_t::precision_hs ( ) const

inline

The floating point precision of the Hamiltonian subspace matrices.

Definition at line 1333 of file config.hpp.

precision_hs() [2/2]

void sirius::config_t::parameters_t::precision_hs ( std::string  precision_hs__ )

inline

Definition at line 1337 of file config.hpp.

precision_gs() [1/2]

auto sirius::config_t::parameters_t::precision_gs ( ) const

inline

The final floating point precision of the ground state DFT calculation (dev options).

Definition at line 1345 of file config.hpp.

precision_gs() [2/2]

void sirius::config_t::parameters_t::precision_gs ( std::string  precision_gs__ )

inline

Definition at line 1349 of file config.hpp.

Member Data Documentation

dict_

nlohmann::json& sirius::config_t::parameters_t::dict_

private

Definition at line 1357 of file config.hpp.

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The documentation for this class was generated from the following file:

• config.hpp