#include <gaussian_input_file.h>

Public Types
enum	MethodType { HF , DFT , Other }

Public Member Functions
	GaussianInputFile (const std::string &)

	GaussianInputFile (std::istream &)

occ::qm::SpinorbitalKind	spinorbital_kind () const

OccInput	as_occ_input () const

void	update_occ_input (OccInput &) const

Public Attributes
std::vector< std::pair< std::string, std::string > >	link0_commands

std::string	method

std::string	basis_name

std::vector< std::string >	keywords

std::vector< Element >	elements

std::vector< Position >	atomic_positions

std::string	route_tag {"#"}

std::string	comment

MethodType	method_type {Other}

int	charge {0}

int	multiplicity {1}

Member Enumeration Documentation

◆ MethodType

enum occ::io::GaussianInputFile::MethodType

Enumerator
HF
DFT
Other

Constructor & Destructor Documentation

◆ GaussianInputFile() [1/2]

occ::io::GaussianInputFile::GaussianInputFile ( const std::string & )

◆ GaussianInputFile() [2/2]

occ::io::GaussianInputFile::GaussianInputFile ( std::istream & )

Member Function Documentation

◆ as_occ_input()

OccInput occ::io::GaussianInputFile::as_occ_input ( ) const

◆ spinorbital_kind()

occ::qm::SpinorbitalKind occ::io::GaussianInputFile::spinorbital_kind ( ) const

◆ update_occ_input()

void occ::io::GaussianInputFile::update_occ_input ( OccInput & ) const

Member Data Documentation

◆ atomic_positions

std::vector<Position> occ::io::GaussianInputFile::atomic_positions

◆ basis_name

std::string occ::io::GaussianInputFile::basis_name

◆ charge

int occ::io::GaussianInputFile::charge {0}

◆ comment

std::string occ::io::GaussianInputFile::comment

◆ elements

std::vector<Element> occ::io::GaussianInputFile::elements

◆ keywords

std::vector<std::string> occ::io::GaussianInputFile::keywords

◆ link0_commands

std::vector<std::pair<std::string, std::string> > occ::io::GaussianInputFile::link0_commands

◆ method

std::string occ::io::GaussianInputFile::method

◆ method_type

MethodType occ::io::GaussianInputFile::method_type {Other}

◆ multiplicity

int occ::io::GaussianInputFile::multiplicity {1}

◆ route_tag

std::string occ::io::GaussianInputFile::route_tag {"#"}

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

/home/runner/work/occ/occ/include/occ/io/gaussian_input_file.h

Public Types

Public Member Functions

Public Attributes