Collaboration diagram for QCToolkit::Integral:

Public Member Functions
double	coreEnergy () const noexcept

const std::unordered_map< std::uint64_t, double > &	h1e () const noexcept

double	h1e (int i, int j) const

const std::unordered_map< std::uint64_t, double > &	h2e () const noexcept

double	h2e (int i, int j, int k, int l) const

	Integral (const Integral &)=delete

	Integral (const std::string &fcidump)
	Initialize with FCIDUMP file. More...

	Integral (syten::DenseTensor< 2, syten::SRDef > t, syten::DenseTensor< 4, syten::SRDef > v, double core_energy=0.0)
	Construct from integrals. More...

int	irrep () const noexcept

int	nelec () const noexcept

int	norb () const noexcept

Integral &	operator= (const Integral &)=delete

int	orbIrrep_at (int idx) const

std::vector< int >	orbIrreps () const

void	setThreshold (double threshold) noexcept

int	spin () const noexcept

Private Member Functions
void	loadDenseTensor (syten::DenseTensor< 2, syten::SRDef > t, syten::DenseTensor< 4, syten::SRDef > v, double core_energy=NAN)

void	loadFCIDUMP (const std::string &fcudump)

Private Attributes
double	core_energy_ = 0.0

std::unordered_map< std::uint64_t, double >	h1e_

std::unordered_map< std::uint64_t, double >	h2e_

int	nelec_ = 0

int	norb_ = 0

std::vector< int >	orb_irreps_

int	spin_ = 0

int	state_irrep_ = 0

double	threshold_ = 1.e-12

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

Public Member Functions

Private Member Functions