occ::qm::OrcaJSONReader Class Reference

#include <orca_json.h>

Public Types
using	Atom = occ::core::Atom

Public Member Functions
	OrcaJSONReader (const std::string &filename)
	OrcaJSONReader (std::istream &)
auto	num_basis_functions () const
auto	num_orbitals () const
auto	num_electrons () const
auto	scf_energy () const
auto	num_alpha () const
auto	num_beta () const
const auto &	atomic_numbers () const
const auto &	atom_labels () const
const auto &	atom_positions () const
const auto &	basis_set () const
const auto &	alpha_mo_energies () const
const auto &	alpha_mo_coefficients () const
const auto &	beta_mo_energies () const
const auto &	beta_mo_coefficients () const
const auto &	spinorbital_kind () const
Mat	scf_density_matrix () const
const Mat &	overlap_matrix () const
std::vector< Atom >	atoms () const

Member Typedef Documentation

Atom

using occ::io::OrcaJSONReader::Atom = occ::core::Atom

Constructor & Destructor Documentation

OrcaJSONReader() [1/2]

occ::io::OrcaJSONReader::OrcaJSONReader

(

const std::string &

filename

)

OrcaJSONReader() [2/2]

occ::io::OrcaJSONReader::OrcaJSONReader

(

std::istream &

)

Member Function Documentation

alpha_mo_coefficients()

const auto & occ::io::OrcaJSONReader::alpha_mo_coefficients ( ) const

inline

alpha_mo_energies()

const auto & occ::io::OrcaJSONReader::alpha_mo_energies ( ) const

inline

atom_labels()

const auto & occ::io::OrcaJSONReader::atom_labels ( ) const

inline

atom_positions()

const auto & occ::io::OrcaJSONReader::atom_positions ( ) const

inline

atomic_numbers()

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

inline

atoms()

std::vector< Atom > occ::io::OrcaJSONReader::atoms

(

)

const

basis_set()

const auto & occ::io::OrcaJSONReader::basis_set ( ) const

inline

beta_mo_coefficients()

const auto & occ::io::OrcaJSONReader::beta_mo_coefficients ( ) const

inline

beta_mo_energies()

const auto & occ::io::OrcaJSONReader::beta_mo_energies ( ) const

inline

num_alpha()

auto occ::io::OrcaJSONReader::num_alpha ( ) const

inline

num_basis_functions()

auto occ::io::OrcaJSONReader::num_basis_functions ( ) const

inline

num_beta()

auto occ::io::OrcaJSONReader::num_beta ( ) const

inline

num_electrons()

auto occ::io::OrcaJSONReader::num_electrons ( ) const

inline

num_orbitals()

auto occ::io::OrcaJSONReader::num_orbitals ( ) const

inline

overlap_matrix()

const Mat & occ::io::OrcaJSONReader::overlap_matrix ( ) const

inline

scf_density_matrix()

Mat occ::io::OrcaJSONReader::scf_density_matrix

(

)

const

scf_energy()

auto occ::io::OrcaJSONReader::scf_energy ( ) const

inline

spinorbital_kind()

const auto & occ::io::OrcaJSONReader::spinorbital_kind ( ) const

inline

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

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