occ::qm Namespace Reference

quantum mechanics/quantum chemistry functionality including Hartree-Fock and more More...

Namespaces
namespace	block
namespace	cint
namespace	guess
namespace	impl
namespace	orb

Classes
class	AOBasis
class	CDIIS
class	EDIIS
struct	Energy
class	GradientEvaluator
class	HartreeFock
class	IntegralEngine
class	IntegralEngineDF
struct	JKPair
struct	JKTriple
struct	MolecularOrbitals
struct	Oniom
struct	OrbitalSmearing
struct	SCF
struct	SCFContext
struct	SCFConvergenceSettings
class	SCFMethodBase
struct	Shell
struct	Wavefunction

Concepts
concept	SCFMethod
concept	DensityFittingMethod
concept	PointChargeMethod

Typedefs
using	PointChargeList = std::vector< occ::core::PointCharge >

Enumerations
enum	SpinorbitalKind { Restricted , Unrestricted , General }

Functions
void	from_json (const nlohmann::json &J, Energy &energy)
void	to_json (nlohmann::json &J, const Energy &energy)
Vec	chelpg_charges (const Wavefunction &wfn)
template<SpinorbitalKind kind, typename TA >
TA::Scalar	expectation (const TA &left, const TA &right)
template<typename TA >
TA::Scalar	expectation (SpinorbitalKind sk, const TA &left, const TA &right)
std::pair< Mat, Vec >	merge_molecular_orbitals (const Mat &, const Mat &, const Vec &, const Vec &, bool sort_by_energy=false)
AOBasis	merge_basis_sets (const AOBasis &, const AOBasis &)
std::vector< occ::core::Atom >	merge_atoms (const std::vector< occ::core::Atom > &, const std::vector< occ::core::Atom > &)
Vec	mulliken_partition (const AOBasis &basis, const MolecularOrbitals &mo, Eigen::Ref< const Mat > op)
void	override_basis_set_directory (const std::string &s)
double	gto_norm (int l, double alpha)
template<SpinorbitalKind sk, Shell::Kind kind>
Mat	shellblock_norm (const AOBasis &basis, const Mat &matrix) noexcept
bool	get_spinorbital_kind_from_string (const std::string &s, SpinorbitalKind &sk)
constexpr const char *	spinorbital_kind_to_string (const SpinorbitalKind &sk)
template<SpinorbitalKind kind>
constexpr std::pair< size_t, size_t >	matrix_dimensions (size_t nbf)
constexpr std::pair< size_t, size_t >	matrix_dimensions (SpinorbitalKind kind, size_t nbf)

Variables
constexpr auto	OCC_MINIMAL_BASIS = "sto-3g"
template<typename T >
constexpr bool	is_scf_method_v = SCFMethod<T>
template<typename T >
constexpr bool	supports_density_fitting_v = DensityFittingMethod<T>
template<typename T >
constexpr bool	supports_point_charges_v = PointChargeMethod<T>

Detailed Description

quantum mechanics/quantum chemistry functionality including Hartree-Fock and more

Typedef Documentation

PointChargeList

typedef std::vector< occ::core::PointCharge > occ::qm::PointChargeList

Enumeration Type Documentation

SpinorbitalKind

enum occ::qm::SpinorbitalKind

Enumerator
Restricted
Unrestricted
General

Function Documentation

chelpg_charges()

Vec occ::qm::chelpg_charges

(

const Wavefunction &

wfn

)

expectation() [1/2]

template<SpinorbitalKind kind, typename TA >

TA::Scalar occ::qm::expectation	(	const TA &	left,
		const TA &	right
	)

expectation() [2/2]

template<typename TA >

TA::Scalar occ::qm::expectation	(	SpinorbitalKind	sk,
		const TA &	left,
		const TA &	right
	)

from_json()

void occ::qm::from_json	(	const nlohmann::json &	J,
		Energy &	energy
	)

get_spinorbital_kind_from_string()

bool occ::qm::get_spinorbital_kind_from_string ( const std::string &  s, SpinorbitalKind &  sk  )

inline

gto_norm()

double occ::qm::gto_norm	(	int	l,
		double	alpha
	)

matrix_dimensions() [1/2]

template<SpinorbitalKind kind>

constexpr std::pair< size_t, size_t > occ::qm::matrix_dimensions ( size_t  nbf )

constexpr

matrix_dimensions() [2/2]

constexpr std::pair< size_t, size_t > occ::qm::matrix_dimensions ( SpinorbitalKind  kind, size_t  nbf  )

inlineconstexpr

merge_atoms()

std::vector< occ::core::Atom > occ::qm::merge_atoms	(	const std::vector< occ::core::Atom > &	,
		const std::vector< occ::core::Atom > &
	)

merge_basis_sets()

AOBasis occ::qm::merge_basis_sets	(	const AOBasis &	,
		const AOBasis &
	)

merge_molecular_orbitals()

std::pair< Mat, Vec > occ::qm::merge_molecular_orbitals	(	const Mat &	,
		const Mat &	,
		const Vec &	,
		const Vec &	,
		bool	sort_by_energy = false
	)

mulliken_partition()

Vec occ::qm::mulliken_partition	(	const AOBasis &	basis,
		const MolecularOrbitals &	mo,
		Eigen::Ref< const Mat >	op
	)

override_basis_set_directory()

void occ::qm::override_basis_set_directory

(

const std::string &

s

)

shellblock_norm()

template<SpinorbitalKind sk, Shell::Kind kind>

Mat occ::qm::shellblock_norm ( const AOBasis &  basis, const Mat &  matrix  )

inlinenoexcept

spinorbital_kind_to_string()

constexpr const char * occ::qm::spinorbital_kind_to_string ( const SpinorbitalKind &  sk )

constexpr

to_json()

void occ::qm::to_json	(	nlohmann::json &	J,
		const Energy &	energy
	)

Variable Documentation

is_scf_method_v

template<typename T >

constexpr bool occ::qm::is_scf_method_v = SCFMethod<T>

constexpr

OCC_MINIMAL_BASIS

constexpr auto occ::qm::OCC_MINIMAL_BASIS = "sto-3g"

constexpr

supports_density_fitting_v

template<typename T >

constexpr bool occ::qm::supports_density_fitting_v = DensityFittingMethod<T>

constexpr

supports_point_charges_v

template<typename T >

constexpr bool occ::qm::supports_point_charges_v = PointChargeMethod<T>

constexpr