occ::qm::FchkReader Class Reference

#include <fchkreader.h>

Classes
struct	FchkBasis

Public Types

enum class

LineLabel {   Unknown , NumElectrons , SCFEnergy , AtomicNumbers ,   NuclearCharges , AtomicPositions , NumBasisFunctions , NumIndependentFunctions ,   NumAlpha , NumBeta , AlphaMO , BetaMO ,   AlphaMOEnergies , BetaMOEnergies , ShellToAtomMap , PrimitiveExponents ,   ContractionCoefficients , SPContractionCoefficients , ShellCoordinates , PrimitivesPerShell ,   NumShells , NumPrimitiveShells , ShellTypes , SCFDensity ,   MP2Density , PureCartesianD , PureCartesianF , ECP_RNFroz ,   ECP_KFirst , ECP_KLast , ECP_LMax , ECP_LPSkip ,   ECP_NLP , ECP_CLP1 , ECP_CLP2 , ECP_ZLP }

Public Member Functions
	FchkReader (const std::string &filename)
	FchkReader (std::istream &)
auto	num_basis_functions () const
size_t	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
Mat	alpha_mo_coefficients () const
Vec	alpha_mo_energies () const
Mat	beta_mo_coefficients () const
Vec	beta_mo_energies () const
Mat	scf_density_matrix () const
bool	has_scf_density () const
Mat	mp2_density_matrix () const
std::vector< occ::core::Atom >	atoms () const
occ::gto::AOBasis	basis_set () const

Member Enumeration Documentation

LineLabel

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

strong

Enumerator
Unknown
NumElectrons
SCFEnergy
AtomicNumbers
NuclearCharges
AtomicPositions
NumBasisFunctions
NumIndependentFunctions
NumAlpha
NumBeta
AlphaMO
BetaMO
AlphaMOEnergies
BetaMOEnergies
ShellToAtomMap
PrimitiveExponents
ContractionCoefficients
SPContractionCoefficients
ShellCoordinates
PrimitivesPerShell
NumShells
NumPrimitiveShells
ShellTypes
SCFDensity
MP2Density
PureCartesianD
PureCartesianF
ECP_RNFroz
ECP_KFirst
ECP_KLast
ECP_LMax
ECP_LPSkip
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()

Mat occ::io::FchkReader::alpha_mo_coefficients

(

)

const

alpha_mo_energies()

Vec occ::io::FchkReader::alpha_mo_energies

(

)

const

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::gto::AOBasis occ::io::FchkReader::basis_set

(

)

const

beta_mo_coefficients()

Mat occ::io::FchkReader::beta_mo_coefficients

(

)

const

beta_mo_energies()

Vec occ::io::FchkReader::beta_mo_energies

(

)

const

has_scf_density()

bool occ::io::FchkReader::has_scf_density ( ) 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()

size_t 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/qm/io/fchkreader.h