occ::io::FchkReader Class Reference

#include <fchkreader.h>

Classes
struct	FchkBasis

Public Types
enum class	LineLabel {   Unknown , NumElectrons , SCFEnergy , AtomicNumbers ,   NuclearCharges , AtomicPositions , NumBasisFunctions , NumAlpha ,   NumBeta , AlphaMO , BetaMO , AlphaMOEnergies ,   BetaMOEnergies , ShellToAtomMap , PrimitiveExponents , ContractionCoefficients ,   SPContractionCoefficients , ShellCoordinates , PrimitivesPerShell , NumShells ,   NumPrimitiveShells , ShellTypes , SCFDensity , MP2Density ,   PureCartesianD , PureCartesianF , ECP_RNFroz , ECP_NLP ,   ECP_CLP1 , ECP_CLP2 , ECP_ZLP }

Public Member Functions
	FchkReader (const std::string &filename)
	FchkReader (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
auto	spinorbital_kind () const
const auto &	basis () const
auto	atomic_numbers () const
auto	nuclear_charges () const
auto	atomic_positions () const
auto	alpha_mo_coefficients () const
auto	alpha_mo_energies () const
auto	beta_mo_coefficients () const
auto	beta_mo_energies () const
Mat	scf_density_matrix () const
Mat	mp2_density_matrix () const
std::vector< occ::core::Atom >	atoms () const
occ::qm::AOBasis	basis_set () const

Member Enumeration Documentation

LineLabel

enum class occ::io::FchkReader::LineLabel

strong

Enumerator
Unknown
NumElectrons
SCFEnergy
AtomicNumbers
NuclearCharges
AtomicPositions
NumBasisFunctions
NumAlpha
NumBeta
AlphaMO
BetaMO
AlphaMOEnergies
BetaMOEnergies
ShellToAtomMap
PrimitiveExponents
ContractionCoefficients
SPContractionCoefficients
ShellCoordinates
PrimitivesPerShell
NumShells
NumPrimitiveShells
ShellTypes
SCFDensity
MP2Density
PureCartesianD
PureCartesianF
ECP_RNFroz
ECP_NLP
ECP_CLP1
ECP_CLP2
ECP_ZLP

Constructor & Destructor Documentation

FchkReader() [1/2]

occ::io::FchkReader::FchkReader

(

const std::string &

filename

)

FchkReader() [2/2]

occ::io::FchkReader::FchkReader

(

std::istream &

)

Member Function Documentation

alpha_mo_coefficients()

auto occ::io::FchkReader::alpha_mo_coefficients ( ) const

inline

alpha_mo_energies()

auto occ::io::FchkReader::alpha_mo_energies ( ) const

inline

atomic_numbers()

auto occ::io::FchkReader::atomic_numbers ( ) const

inline

atomic_positions()

auto occ::io::FchkReader::atomic_positions ( ) const

inline

atoms()

std::vector< occ::core::Atom > occ::io::FchkReader::atoms

(

)

const

basis()

const auto & occ::io::FchkReader::basis ( ) const

inline

basis_set()

occ::qm::AOBasis occ::io::FchkReader::basis_set

(

)

const

beta_mo_coefficients()

auto occ::io::FchkReader::beta_mo_coefficients ( ) const

inline

beta_mo_energies()

auto occ::io::FchkReader::beta_mo_energies ( ) const

inline

mp2_density_matrix()

Mat occ::io::FchkReader::mp2_density_matrix

(

)

const

nuclear_charges()

auto occ::io::FchkReader::nuclear_charges ( ) const

inline

num_alpha()

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

inline

num_basis_functions()

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

inline

num_beta()

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

inline

num_electrons()

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

inline

num_orbitals()

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

inline

scf_density_matrix()

Mat occ::io::FchkReader::scf_density_matrix

(

)

const

scf_energy()

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

inline

spinorbital_kind()

auto occ::io::FchkReader::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/io/fchkreader.h