occ::main Namespace Reference

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

Namespaces
namespace	pfimpl
namespace	validator

Classes
struct	CGConfig
struct	CrystalSurfaceEnergies
struct	CubeConfig
struct	DeformationDensityFunctor
struct	DescribeConfig
struct	DimerGenerationSettings
struct	EEQEspFunctor
struct	ElasticSettings
struct	ElectronDensityFunctor
struct	EspFunctor
struct	FacetEnergies
struct	IsosurfaceConfig
struct	MultiplicityValidator
struct	OccPairInput
struct	OrbitalIndex
struct	PromolDensityFunctor
struct	SpinorbitalKindValidator
struct	SurfaceCutsConfig
struct	XCDensityFunctor

Typedefs
using	WavefunctionList = std::vector< occ::qm::Wavefunction >
using	MoleculeList = std::vector< occ::core::Molecule >
using	AtomList = std::vector< occ::core::Atom >

Enumerations
enum class	SpinConstraint { Total , Alpha , Beta }

Functions
CrystalSurfaceEnergies	calculate_crystal_surface_energies (const std::string &filename, const occ::crystal::Crystal &crystal, const occ::crystal::CrystalDimers &uc_dimers, int max_number_of_surfaces, int sign=-1)
void	to_json (nlohmann::json &j, const FacetEnergies &)
void	to_json (nlohmann::json &j, const CrystalSurfaceEnergies &)
occ::qm::Wavefunction	calculate_wavefunction (const occ::core::Molecule &mol, const std::string &name, const std::string &energy_model, bool spherical)
WavefunctionList	calculate_wavefunctions (const std::string &basename, const MoleculeList &molecules, const std::string &energy_model, bool spherical)
void	compute_monomer_energies (const std::string &basename, WavefunctionList &wavefunctions, const std::string &model_name)
CLI::App *	add_cg_subcommand (CLI::App &app)
occ::cg::CrystalGrowthResult	run_cg (CGConfig const &)
void	run_cg_subcommand (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_elastic_subcommand (CLI::App &app)
void	run_elastic_subcommand (ElasticSettings const &)
CLI::App *	add_elat_subcommand (CLI::App &app)
void	run_elat_subcommand (interaction::LatticeConvergenceSettings const &)
CLI::App *	add_isosurface_subcommand (CLI::App &app)
void	run_isosurface_subcommand (IsosurfaceConfig)
CLI::App *	add_pair_subcommand (CLI::App &app)
void	run_pair_subcommand (OccPairInput const &)
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)
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.

Typedef Documentation

AtomList

using occ::main::AtomList = typedef std::vector<occ::core::Atom>

MoleculeList

using occ::main::MoleculeList = typedef std::vector<occ::core::Molecule>

WavefunctionList

using occ::main::WavefunctionList = typedef std::vector<occ::qm::Wavefunction>

Enumeration Type Documentation

SpinConstraint

enum class occ::main::SpinConstraint

strong

Enumerator
Total
Alpha
Beta

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_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_isosurface_subcommand()

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

(

CLI::App &

app

)

add_pair_subcommand()

CLI::App * occ::main::add_pair_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

)

calculate_crystal_surface_energies()

CrystalSurfaceEnergies occ::main::calculate_crystal_surface_energies	(	const std::string &	filename,
		const occ::crystal::Crystal &	crystal,
		const occ::crystal::CrystalDimers &	uc_dimers,
		int	max_number_of_surfaces,
		int	sign = -1
	)

calculate_dispersion()

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

calculate_properties()

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

calculate_wavefunction()

occ::qm::Wavefunction occ::main::calculate_wavefunction	(	const occ::core::Molecule &	mol,
		const std::string &	name,
		const std::string &	energy_model,
		bool	spherical
	)

calculate_wavefunctions()

WavefunctionList occ::main::calculate_wavefunctions	(	const std::string &	basename,
		const MoleculeList &	molecules,
		const std::string &	energy_model,
		bool	spherical
	)

compute_monomer_energies()

void occ::main::compute_monomer_energies	(	const std::string &	basename,
		WavefunctionList &	wavefunctions,
		const std::string &	model_name
	)

print_header()

void occ::main::print_header

(

)

run_cg()

occ::cg::CrystalGrowthResult occ::main::run_cg

(

CGConfig const &

)

run_cg_subcommand()

void occ::main::run_cg_subcommand

(

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_elastic_subcommand()

void occ::main::run_elastic_subcommand

(

ElasticSettings const &

)

run_elat_subcommand()

void occ::main::run_elat_subcommand

(

interaction::LatticeConvergenceSettings const &

)

run_isosurface_subcommand()

void occ::main::run_isosurface_subcommand

(

IsosurfaceConfig

)

run_pair_subcommand()

void occ::main::run_pair_subcommand

(

OccPairInput const &

)

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

)

to_json() [1/2]

void occ::main::to_json	(	nlohmann::json &	j,
		const CrystalSurfaceEnergies &
	)

to_json() [2/2]

void occ::main::to_json	(	nlohmann::json &	j,
		const FacetEnergies &
	)