occ::main Namespace Reference

main module for functionaliity related to single point energies etc. More...

Namespaces
namespace	validator

Classes
struct	CubeConfig
struct	DescribeConfig
struct	DimerGenerationSettings
struct	EFSettings
struct	ElasticSettings
struct	EmbedConfig
struct	IsosurfaceConfig
struct	LuaConfig
struct	MultiplicityValidator
struct	OccPairInput
struct	RoptSettings
struct	SpinorbitalKindValidator
struct	SurfaceCutsConfig
struct	TbConfig

Functions
CLI::App *	add_cg_subcommand (CLI::App &app)
void	run_cg_subcommand (occ::driver::CGConfig const &)
CLI::App *	add_cube_subcommand (CLI::App &app)
void	run_cube_subcommand (CubeConfig const &)
CLI::App *	add_describe_subcommand (CLI::App &app)
void	run_describe_subcommand (DescribeConfig const &)
CLI::App *	add_dimers_subcommand (CLI::App &app)
void	run_dimers_subcommand (DimerGenerationSettings const &)
CLI::App *	add_dma_subcommand (CLI::App &app)
void	run_dma_subcommand (DMAConfig const &)
CLI::App *	add_elastic_subcommand (CLI::App &app)
void	run_elastic_subcommand (ElasticSettings const &)
void	compute_crystal_face_properties (const occ::core::ElasticTensor &tensor, const occ::crystal::Crystal &crystal, const ElasticSettings &settings)
CLI::App *	add_elastic_fit_subcommand (CLI::App &app)
void	run_elastic_fit_subcommand (const EFSettings &settings)
CLI::App *	add_elat_subcommand (CLI::App &app)
void	run_elat_subcommand (interaction::LatticeConvergenceSettings const &)
CLI::App *	add_embed_subcommand (CLI::App &app)
void	run_embed_subcommand (const EmbedConfig &config)
CLI::App *	add_isosurface_subcommand (CLI::App &app)
void	run_isosurface_subcommand (IsosurfaceConfig)
CLI::App *	add_lua_subcommand (CLI::App &app)
void	run_lua_subcommand (const LuaConfig &config)
CLI::App *	add_pair_subcommand (CLI::App &app)
void	run_pair_subcommand (OccPairInput const &)
CLI::App *	add_ropt_subcommand (CLI::App &app)
void	run_ropt_subcommand (const RoptSettings &settings)
CLI::App *	add_scf_subcommand (CLI::App &app)
void	run_scf_subcommand (occ::io::OccInput config)
CLI::App *	add_surface_cuts_subcommand (CLI::App &app)
void	run_surface_cuts_subcommand (SurfaceCutsConfig)
CLI::App *	add_tb_subcommand (CLI::App &app)
void	run_tb_subcommand (const TbConfig &config)
void	calculate_dispersion (const OccInput &, const Wavefunction &)
void	calculate_properties (const OccInput &, const Wavefunction &)
void	print_header ()

Detailed Description

main module for functionaliity related to single point energies etc.

Function Documentation

add_cg_subcommand()

CLI::App * occ::main::add_cg_subcommand

(

CLI::App &

app

)

add_cube_subcommand()

CLI::App * occ::main::add_cube_subcommand

(

CLI::App &

app

)

add_describe_subcommand()

CLI::App * occ::main::add_describe_subcommand

(

CLI::App &

app

)

add_dimers_subcommand()

CLI::App * occ::main::add_dimers_subcommand

(

CLI::App &

app

)

add_dma_subcommand()

CLI::App * occ::main::add_dma_subcommand

(

CLI::App &

app

)

add_elastic_fit_subcommand()

CLI::App * occ::main::add_elastic_fit_subcommand

(

CLI::App &

app

)

add_elastic_subcommand()

CLI::App * occ::main::add_elastic_subcommand

(

CLI::App &

app

)

add_elat_subcommand()

CLI::App * occ::main::add_elat_subcommand

(

CLI::App &

app

)

add_embed_subcommand()

CLI::App * occ::main::add_embed_subcommand

(

CLI::App &

app

)

add_isosurface_subcommand()

CLI::App * occ::main::add_isosurface_subcommand

(

CLI::App &

app

)

add_lua_subcommand()

CLI::App * occ::main::add_lua_subcommand

(

CLI::App &

app

)

add_pair_subcommand()

CLI::App * occ::main::add_pair_subcommand

(

CLI::App &

app

)

add_ropt_subcommand()

CLI::App * occ::main::add_ropt_subcommand

(

CLI::App &

app

)

add_scf_subcommand()

CLI::App * occ::main::add_scf_subcommand

(

CLI::App &

app

)

add_surface_cuts_subcommand()

CLI::App * occ::main::add_surface_cuts_subcommand

(

CLI::App &

app

)

add_tb_subcommand()

CLI::App * occ::main::add_tb_subcommand

(

CLI::App &

app

)

calculate_dispersion()

void occ::main::calculate_dispersion	(	const OccInput &	,
		const Wavefunction &
	)

calculate_properties()

void occ::main::calculate_properties	(	const OccInput &	,
		const Wavefunction &
	)

compute_crystal_face_properties()

void occ::main::compute_crystal_face_properties	(	const occ::core::ElasticTensor &	tensor,
		const occ::crystal::Crystal &	crystal,
		const ElasticSettings &	settings
	)

print_header()

void occ::main::print_header

(

)

run_cg_subcommand()

void occ::main::run_cg_subcommand

(

occ::driver::CGConfig const &

)

run_cube_subcommand()

void occ::main::run_cube_subcommand

(

CubeConfig const &

)

run_describe_subcommand()

void occ::main::run_describe_subcommand

(

DescribeConfig const &

)

run_dimers_subcommand()

void occ::main::run_dimers_subcommand

(

DimerGenerationSettings const &

)

run_dma_subcommand()

void occ::main::run_dma_subcommand

(

DMAConfig const &

)

run_elastic_fit_subcommand()

void occ::main::run_elastic_fit_subcommand

(

const EFSettings &

settings

)

run_elastic_subcommand()

void occ::main::run_elastic_subcommand

(

ElasticSettings const &

)

run_elat_subcommand()

void occ::main::run_elat_subcommand

(

interaction::LatticeConvergenceSettings const &

)

run_embed_subcommand()

void occ::main::run_embed_subcommand

(

const EmbedConfig &

config

)

run_isosurface_subcommand()

void occ::main::run_isosurface_subcommand

(

IsosurfaceConfig

)

run_lua_subcommand()

void occ::main::run_lua_subcommand

(

const LuaConfig &

config

)

run_pair_subcommand()

void occ::main::run_pair_subcommand

(

OccPairInput const &

)

run_ropt_subcommand()

void occ::main::run_ropt_subcommand

(

const RoptSettings &

settings

)

run_scf_subcommand()

void occ::main::run_scf_subcommand

(

occ::io::OccInput

config

)

run_surface_cuts_subcommand()

void occ::main::run_surface_cuts_subcommand

(

SurfaceCutsConfig

)

run_tb_subcommand()

void occ::main::run_tb_subcommand

(

const TbConfig &

config

)