occ::io::StructureInput Struct Reference

Complete input for crystal energy calculations. More...

#include <structure_format.h>

Collaboration diagram for occ::io::StructureInput:

Public Member Functions
bool	has_crystal () const
	True if crystal data is populated (cell params > 0).
const std::vector< MoleculeType > &	molecule_types () const
const Potentials &	potentials () const
const Settings &	settings () const

Public Attributes
std::string	title
Basis	basis
CrystalData	crystal
ReferenceEnergies	reference

Detailed Description

Complete input for crystal energy calculations.

The basis section is always present. The crystal section is optional — a file without it is a "basis file" (molecule definitions + potentials only).

Member Function Documentation

has_crystal()

bool occ::io::StructureInput::has_crystal ( ) const

inline

True if crystal data is populated (cell params > 0).

molecule_types()

const std::vector< MoleculeType > & occ::io::StructureInput::molecule_types ( ) const

inline

potentials()

const Potentials & occ::io::StructureInput::potentials ( ) const

inline

settings()

const Settings & occ::io::StructureInput::settings ( ) const

inline

Member Data Documentation

basis

Basis occ::io::StructureInput::basis

crystal

CrystalData occ::io::StructureInput::crystal

reference

ReferenceEnergies occ::io::StructureInput::reference

title

std::string occ::io::StructureInput::title

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

• /home/runner/work/occ/occ/include/occ/io/structure_format.h