sirius::config_t::control_t Class Reference

Control parameters. More...

#include <config.hpp>

Public Member Functions
	control_t (nlohmann::json &dict__)
auto	mpi_grid_dims () const
	the mpi grid is setting the parameters for blacs grid / band parallelisation, the rest going to k-point parallelization. More...
void	mpi_grid_dims (std::vector< int > mpi_grid_dims__)
auto	cyclic_block_size () const
	Block size for ScaLAPACK, ELPA, and DLA-Future. More...
void	cyclic_block_size (int cyclic_block_size__)
auto	reduce_gvec () const
	Reduce G-vectors by inversion symmetry. More...
void	reduce_gvec (bool reduce_gvec__)
auto	std_evp_solver_name () const
	Standard eigen-value solver to use. More...
void	std_evp_solver_name (std::string std_evp_solver_name__)
auto	gen_evp_solver_name () const
	Generalized eigen-value solver to use. More...
void	gen_evp_solver_name (std::string gen_evp_solver_name__)
auto	fft_mode () const
	Coarse grid FFT mode (serial or parallel). More...
void	fft_mode (std::string fft_mode__)
auto	processing_unit () const
	Main processing unit to use during the execution. More...
void	processing_unit (std::string processing_unit__)
auto	rmt_max () const
	Maximum allowed muffin-tin radius in case of LAPW. More...
void	rmt_max (double rmt_max__)
auto	spglib_tolerance () const
	Tolerance of the spglib in finding crystal symmetries. More...
void	spglib_tolerance (double spglib_tolerance__)
auto	verbosity () const
	Level of verbosity. More...
void	verbosity (int verbosity__)
auto	verification () const
	Level of internal verification. More...
void	verification (int verification__)
auto	num_bands_to_print () const
	Number of eigen-values that are printed to the standard output. More...
void	num_bands_to_print (int num_bands_to_print__)
auto	print_stress () const
	If true then the stress tensor components are printed at the end of SCF run. More...
void	print_stress (bool print_stress__)
auto	print_forces () const
	If true then the atomic forces are printed at the end of SCF run. More...
void	print_forces (bool print_forces__)
auto	print_neighbors () const
	If true then the list of nearest neighbours for each atom is printed to the standard output. More...
void	print_neighbors (bool print_neighbors__)
auto	use_second_variation () const
	True if second-variational diagonalization is used in LAPW method. More...
void	use_second_variation (bool use_second_variation__)
auto	beta_chunk_size () const
	Number of atoms in a chunk of beta-projectors. More...
void	beta_chunk_size (int beta_chunk_size__)
auto	ortho_rf () const
	Orthogonalize LAPW radial functions. More...
void	ortho_rf (bool ortho_rf__)
auto	output () const
	Type of the output stream (stdout:, file:name) More...
void	output (std::string output__)
auto	gvec_chunk_size () const
	Split local G-vectors in chunks to reduce the GPU memory consumption of augmentation operator. More...
void	gvec_chunk_size (int gvec_chunk_size__)

Private Attributes
nlohmann::json &	dict_

Detailed Description

Control parameters.

Parameters of the control input sections do not in general change the numerics, but instead control how the results are obtained. Changing parameters in control section should not change the significant digits in final results.

Definition at line 632 of file config.hpp.

Constructor & Destructor Documentation

control_t()

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

inline

Definition at line 635 of file config.hpp.

Member Function Documentation

mpi_grid_dims() [1/2]

auto sirius::config_t::control_t::mpi_grid_dims ( ) const

inline

the mpi grid is setting the parameters for blacs grid / band parallelisation, the rest going to k-point parallelization.

Definition at line 640 of file config.hpp.

mpi_grid_dims() [2/2]

void sirius::config_t::control_t::mpi_grid_dims ( std::vector< int >  mpi_grid_dims__ )

inline

Definition at line 644 of file config.hpp.

cyclic_block_size() [1/2]

auto sirius::config_t::control_t::cyclic_block_size ( ) const

inline

Block size for ScaLAPACK, ELPA, and DLA-Future.

Definition at line 652 of file config.hpp.

cyclic_block_size() [2/2]

void sirius::config_t::control_t::cyclic_block_size ( int  cyclic_block_size__ )

inline

Definition at line 656 of file config.hpp.

reduce_gvec() [1/2]

auto sirius::config_t::control_t::reduce_gvec ( ) const

inline

Reduce G-vectors by inversion symmetry.

For real-valued functions like density and potential it is sufficient to store only half of the G-vectors and use the relation f(G) = f^{*}(-G) to recover second half of the plane-wave expansion coefficients.

Definition at line 669 of file config.hpp.

reduce_gvec() [2/2]

void sirius::config_t::control_t::reduce_gvec ( bool  reduce_gvec__ )

inline

Definition at line 673 of file config.hpp.

std_evp_solver_name() [1/2]

auto sirius::config_t::control_t::std_evp_solver_name ( ) const

inline

Standard eigen-value solver to use.

Definition at line 681 of file config.hpp.

std_evp_solver_name() [2/2]

void sirius::config_t::control_t::std_evp_solver_name ( std::string  std_evp_solver_name__ )

inline

Definition at line 685 of file config.hpp.

gen_evp_solver_name() [1/2]

auto sirius::config_t::control_t::gen_evp_solver_name ( ) const

inline

Generalized eigen-value solver to use.

Definition at line 693 of file config.hpp.

gen_evp_solver_name() [2/2]

void sirius::config_t::control_t::gen_evp_solver_name ( std::string  gen_evp_solver_name__ )

inline

Definition at line 697 of file config.hpp.

fft_mode() [1/2]

auto sirius::config_t::control_t::fft_mode ( ) const

inline

Coarse grid FFT mode (serial or parallel).

Coarse FFT grid is used in application of the Hamiltonian to the wave-functions and also in the construction of the charge density from the wave-functions squared.

Definition at line 709 of file config.hpp.

fft_mode() [2/2]

void sirius::config_t::control_t::fft_mode ( std::string  fft_mode__ )

inline

Definition at line 713 of file config.hpp.

processing_unit() [1/2]

auto sirius::config_t::control_t::processing_unit ( ) const

inline

Main processing unit to use during the execution.

Definition at line 721 of file config.hpp.

processing_unit() [2/2]

void sirius::config_t::control_t::processing_unit ( std::string  processing_unit__ )

inline

Definition at line 725 of file config.hpp.

rmt_max() [1/2]

auto sirius::config_t::control_t::rmt_max ( ) const

inline

Maximum allowed muffin-tin radius in case of LAPW.

Definition at line 733 of file config.hpp.

rmt_max() [2/2]

void sirius::config_t::control_t::rmt_max ( double  rmt_max__ )

inline

Definition at line 737 of file config.hpp.

spglib_tolerance() [1/2]

auto sirius::config_t::control_t::spglib_tolerance ( ) const

inline

Tolerance of the spglib in finding crystal symmetries.

Definition at line 745 of file config.hpp.

spglib_tolerance() [2/2]

void sirius::config_t::control_t::spglib_tolerance ( double  spglib_tolerance__ )

inline

Definition at line 749 of file config.hpp.

verbosity() [1/2]

auto sirius::config_t::control_t::verbosity ( ) const

inline

Level of verbosity.

The following convention in proposed:

• 0: silent mode (no output is printed)
• 1: basic output (low level of output)
• 2: extended output (medium level of output)
• 3: extensive output (high level of output)

Definition at line 764 of file config.hpp.

verbosity() [2/2]

void sirius::config_t::control_t::verbosity ( int  verbosity__ )

inline

Definition at line 768 of file config.hpp.

verification() [1/2]

auto sirius::config_t::control_t::verification ( ) const

inline

Level of internal verification.

Depending on the level, more expensive self-checks will be performed.

Definition at line 779 of file config.hpp.

verification() [2/2]

void sirius::config_t::control_t::verification ( int  verification__ )

inline

Definition at line 783 of file config.hpp.

num_bands_to_print() [1/2]

auto sirius::config_t::control_t::num_bands_to_print ( ) const

inline

Number of eigen-values that are printed to the standard output.

Definition at line 791 of file config.hpp.

num_bands_to_print() [2/2]

void sirius::config_t::control_t::num_bands_to_print ( int  num_bands_to_print__ )

inline

Definition at line 795 of file config.hpp.

print_stress() [1/2]

auto sirius::config_t::control_t::print_stress ( ) const

inline

If true then the stress tensor components are printed at the end of SCF run.

Definition at line 803 of file config.hpp.

print_stress() [2/2]

void sirius::config_t::control_t::print_stress ( bool  print_stress__ )

inline

Definition at line 807 of file config.hpp.

print_forces() [1/2]

auto sirius::config_t::control_t::print_forces ( ) const

inline

If true then the atomic forces are printed at the end of SCF run.

Definition at line 815 of file config.hpp.

print_forces() [2/2]

void sirius::config_t::control_t::print_forces ( bool  print_forces__ )

inline

Definition at line 819 of file config.hpp.

print_neighbors() [1/2]

auto sirius::config_t::control_t::print_neighbors ( ) const

inline

If true then the list of nearest neighbours for each atom is printed to the standard output.

Definition at line 827 of file config.hpp.

print_neighbors() [2/2]

void sirius::config_t::control_t::print_neighbors ( bool  print_neighbors__ )

inline

Definition at line 831 of file config.hpp.

use_second_variation() [1/2]

auto sirius::config_t::control_t::use_second_variation ( ) const

inline

True if second-variational diagonalization is used in LAPW method.

Definition at line 839 of file config.hpp.

use_second_variation() [2/2]

void sirius::config_t::control_t::use_second_variation ( bool  use_second_variation__ )

inline

Definition at line 843 of file config.hpp.

beta_chunk_size() [1/2]

auto sirius::config_t::control_t::beta_chunk_size ( ) const

inline

Number of atoms in a chunk of beta-projectors.

Definition at line 851 of file config.hpp.

beta_chunk_size() [2/2]

void sirius::config_t::control_t::beta_chunk_size ( int  beta_chunk_size__ )

inline

Definition at line 855 of file config.hpp.

ortho_rf() [1/2]

auto sirius::config_t::control_t::ortho_rf ( ) const

inline

Orthogonalize LAPW radial functions.

Definition at line 863 of file config.hpp.

ortho_rf() [2/2]

void sirius::config_t::control_t::ortho_rf ( bool  ortho_rf__ )

inline

Definition at line 867 of file config.hpp.

output() [1/2]

auto sirius::config_t::control_t::output ( ) const

inline

Type of the output stream (stdout:, file:name)

Definition at line 875 of file config.hpp.

output() [2/2]

void sirius::config_t::control_t::output ( std::string  output__ )

inline

Definition at line 879 of file config.hpp.

gvec_chunk_size() [1/2]

auto sirius::config_t::control_t::gvec_chunk_size ( ) const

inline

Split local G-vectors in chunks to reduce the GPU memory consumption of augmentation operator.

Definition at line 887 of file config.hpp.

gvec_chunk_size() [2/2]

void sirius::config_t::control_t::gvec_chunk_size ( int  gvec_chunk_size__ )

inline

Definition at line 891 of file config.hpp.

Member Data Documentation

dict_

nlohmann::json& sirius::config_t::control_t::dict_

private

Definition at line 899 of file config.hpp.

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

• config.hpp