occ::isosurface::VolumeCalculator Class Reference

Calculator for generating volume data from quantum mechanical properties. More...

#include <volume_calculator.h>

Public Member Functions
	VolumeCalculator ()=default
void	set_wavefunction (const occ::qm::Wavefunction &wfn)
void	set_molecule (const occ::core::Molecule &mol)
void	set_crystal (const occ::crystal::Crystal &crystal)
VolumeData	compute_volume (const VolumeGenerationParameters &params)
Vec	evaluate_at_points (const Mat3N &points, const VolumeGenerationParameters &params)
void	save_cube (const VolumeData &volume, const std::string &filename)
void	save_ggrid (const VolumeData &volume, const std::string &filename)
void	save_pgrid (const VolumeData &volume, const std::string &filename)
std::string	volume_as_cube_string (const VolumeData &volume)
io::Cube	to_cube (const VolumeData &volume)

Static Public Member Functions
static VolumePropertyKind	property_from_string (const std::string &name)
static std::string	property_to_string (VolumePropertyKind prop)
static SpinComponent	spin_from_string (const std::string &name)
static OutputFormat	format_from_string (const std::string &name)
static void	list_supported_properties ()
static bool	requires_wavefunction (VolumePropertyKind property)
static bool	requires_crystal (VolumePropertyKind property)
static VolumeData	compute_mo_volume (const occ::qm::Wavefunction &wfn, int mo_index, const VolumeGenerationParameters &params={})
static VolumeData	compute_density_volume (const occ::qm::Wavefunction &wfn, const VolumeGenerationParameters &params={})
static VolumeData	compute_esp_volume (const occ::qm::Wavefunction &wfn, const VolumeGenerationParameters &params={})

Detailed Description

Calculator for generating volume data from quantum mechanical properties.

Clean, functional interface similar to IsosurfaceCalculator. Set up the required inputs (wavefunction, molecule, or crystal), then call compute_volume() with parameters to get a VolumeData result.

Constructor & Destructor Documentation

VolumeCalculator()

occ::isosurface::VolumeCalculator::VolumeCalculator ( )

default

Member Function Documentation

compute_density_volume()

VolumeData occ::isosurface::VolumeCalculator::compute_density_volume ( const occ::qm::Wavefunction & wfn, const VolumeGenerationParameters & params = {} )

static

compute_esp_volume()

VolumeData occ::isosurface::VolumeCalculator::compute_esp_volume ( const occ::qm::Wavefunction & wfn, const VolumeGenerationParameters & params = {} )

static

compute_mo_volume()

VolumeData occ::isosurface::VolumeCalculator::compute_mo_volume ( const occ::qm::Wavefunction & wfn, int mo_index, const VolumeGenerationParameters & params = {} )

static

compute_volume()

VolumeData occ::isosurface::VolumeCalculator::compute_volume

(

const VolumeGenerationParameters &

params

)

evaluate_at_points()

Vec occ::isosurface::VolumeCalculator::evaluate_at_points	(	const Mat3N &	points,
		const VolumeGenerationParameters &	params )

format_from_string()

OutputFormat occ::isosurface::VolumeCalculator::format_from_string ( const std::string & name )

static

list_supported_properties()

void occ::isosurface::VolumeCalculator::list_supported_properties ( )

static

property_from_string()

VolumePropertyKind occ::isosurface::VolumeCalculator::property_from_string ( const std::string & name )

static

property_to_string()

std::string occ::isosurface::VolumeCalculator::property_to_string ( VolumePropertyKind prop )

static

requires_crystal()

bool occ::isosurface::VolumeCalculator::requires_crystal ( VolumePropertyKind property )

static

requires_wavefunction()

bool occ::isosurface::VolumeCalculator::requires_wavefunction ( VolumePropertyKind property )

static

save_cube()

void occ::isosurface::VolumeCalculator::save_cube	(	const VolumeData &	volume,
		const std::string &	filename )

save_ggrid()

void occ::isosurface::VolumeCalculator::save_ggrid	(	const VolumeData &	volume,
		const std::string &	filename )

save_pgrid()

void occ::isosurface::VolumeCalculator::save_pgrid	(	const VolumeData &	volume,
		const std::string &	filename )

set_crystal()

void occ::isosurface::VolumeCalculator::set_crystal ( const occ::crystal::Crystal & crystal )

inline

set_molecule()

void occ::isosurface::VolumeCalculator::set_molecule ( const occ::core::Molecule & mol )

inline

set_wavefunction()

void occ::isosurface::VolumeCalculator::set_wavefunction

(

const occ::qm::Wavefunction &

wfn

)

spin_from_string()

SpinComponent occ::isosurface::VolumeCalculator::spin_from_string ( const std::string & name )

static

to_cube()

io::Cube occ::isosurface::VolumeCalculator::to_cube

(

const VolumeData &

volume

)

volume_as_cube_string()

std::string occ::isosurface::VolumeCalculator::volume_as_cube_string

(

const VolumeData &

volume

)

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

• /home/runner/work/occ/occ/include/occ/isosurface/volume_calculator.h