occ::qm::FchkWriter Class Reference

#include <fchkwriter.h>

Public Types
enum	FchkType {   SP , FOPT , POPT , FTS ,   PTS , FSADDLE , PSADDLE , FORCE ,   FREQ , SCAN , GUESS_ONLY , LST ,   STABILITY , REARCHIVE_MS_RESTART , MIXED }

Public Member Functions
	FchkWriter (const std::string &filename)
	FchkWriter (std::ostream &)
void	set_title (const std::string &title)
void	set_fchk_type (FchkType t)
void	set_method (const std::string &method)
void	set_basis_name (const std::string &basis)
void	set_basis (const occ::gto::AOBasis &)
template<typename T>
void	set_scalar (const std::string &key, const T &value)
template<typename T>
void	set_vector (const std::string &key, const Eigen::DenseBase< T > &mat)
template<typename InputType, typename CastType = InputType>
void	set_vector (const std::string &key, const std::vector< InputType > &vec)
void	write ()

Member Enumeration Documentation

FchkType

enum occ::io::FchkWriter::FchkType

Enumerator
SP
FOPT
POPT
FTS
PTS
FSADDLE
PSADDLE
FORCE
FREQ
SCAN
GUESS_ONLY
LST
STABILITY
REARCHIVE_MS_RESTART
MIXED

Constructor & Destructor Documentation

FchkWriter() [1/2]

occ::io::FchkWriter::FchkWriter

(

const std::string &

filename

)

FchkWriter() [2/2]

occ::io::FchkWriter::FchkWriter

(

std::ostream &

)

Member Function Documentation

set_basis()

void occ::io::FchkWriter::set_basis

(

const occ::gto::AOBasis &

)

set_basis_name()

void occ::io::FchkWriter::set_basis_name ( const std::string & basis )

inline

set_fchk_type()

void occ::io::FchkWriter::set_fchk_type ( FchkType t )

inline

set_method()

void occ::io::FchkWriter::set_method ( const std::string & method )

inline

set_scalar()

template<typename T>

void occ::io::FchkWriter::set_scalar ( const std::string & key, const T & value )

inline

set_title()

void occ::io::FchkWriter::set_title ( const std::string & title )

inline

set_vector() [1/2]

template<typename T>

void occ::io::FchkWriter::set_vector ( const std::string & key, const Eigen::DenseBase< T > & mat )

inline

set_vector() [2/2]

template<typename InputType, typename CastType = InputType>

void occ::io::FchkWriter::set_vector ( const std::string & key, const std::vector< InputType > & vec )

inline

write()

void occ::io::FchkWriter::write

(

)

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

• /home/runner/work/occ/occ/include/occ/qm/io/fchkwriter.h