occ::io::EngradReader Class Reference

#include <engrad.h>

Public Member Functions
	EngradReader (const std::string &filename)
	EngradReader (std::istream &)
const auto &	positions () const
const auto &	gradient () const
int	num_atoms () const
double	energy () const
const auto &	atomic_numbers () const

Constructor & Destructor Documentation

EngradReader() [1/2]

occ::io::EngradReader::EngradReader

(

const std::string &

filename

)

EngradReader() [2/2]

occ::io::EngradReader::EngradReader

(

std::istream &

)

Member Function Documentation

atomic_numbers()

const auto & occ::io::EngradReader::atomic_numbers ( ) const

inline

energy()

double occ::io::EngradReader::energy ( ) const

inline

gradient()

const auto & occ::io::EngradReader::gradient ( ) const

inline

num_atoms()

int occ::io::EngradReader::num_atoms ( ) const

inline

positions()

const auto & occ::io::EngradReader::positions ( ) const

inline

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

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