RefWavefunction specialization for a general wave function specified by its orbitals and rank-1 reduced density matrices. More...

#include <chemistry/qc/mbptr12/ref.h>

Inheritance diagram for sc::Extern_RefWavefunction:

[legend]

List of all members.

Public Member Functions
	Extern_RefWavefunction (const Ref< WavefunctionWorld > &world, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, const RefSCMatrix &orbs, const std::vector< unsigned int > &orbsymm, const RefSymmSCMatrix &alpha_1rdm, const RefSymmSCMatrix &beta_1rdm, unsigned int nocc, unsigned int nfzc=0, unsigned int nfzv=0, bool omit_uocc=false)
	Constructs Extern_RefWavefunction using the MO-basis 1-RDMs + MO coefficients (same for alpha and beta spincase)
	Extern_RefWavefunction (const Ref< WavefunctionWorld > &world, const Ref< GaussianBasisSet > &basis, const Ref< Integral > &integral, const RefSCMatrix &orbs, const std::vector< unsigned int > &orbsymm, const RefSymmSCMatrix &alpha_1rdm, const RefSymmSCMatrix &beta_1rdm, std::vector< unsigned int > mopi, std::vector< unsigned int > occpi, std::vector< unsigned int > corrpi, std::vector< unsigned int > fzcpi, std::vector< unsigned int > fzvpi, bool force_correlate_rasscf=false, bool omit_uocc=false)
	Extern_RefWavefunction (StateIn &)
void	save_data_state (StateOut &)
	Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.
RefSymmSCMatrix	ordm (SpinCase1 spin) const
	return the AO basis density
void	obsolete ()
	obsoletes this object
bool	sdref () const
	is this a single-determinantal reference?
double	energy ()
double	actual_value_accuracy () const
	Return the accuracy with which the value has been computed.
double	desired_value_accuracy () const
int	nelectron () const
bool	spin_polarized () const
bool	spin_restricted () const
int	dk () const
	reimplements RefWavefunction::dk(). Currently only nonrelativistic references are supported.
Ref< GaussianBasisSet >	momentum_basis () const
RefSymmSCMatrix	core_hamiltonian_for_basis (const Ref< GaussianBasisSet > &basis, const Ref< GaussianBasisSet > &p_basis)
	Returns the SO core Hamiltonian in the given basis and momentum basis.
unsigned int	nfzc () const
unsigned int	nfzv () const
bool	omit_uocc () const
bool	ordm_idempotent () const

Detailed Description

RefWavefunction specialization for a general wave function specified by its orbitals and rank-1 reduced density matrices.

Constructor & Destructor Documentation

sc::Extern_RefWavefunction::Extern_RefWavefunction	(	const Ref< WavefunctionWorld > &	world,
		const Ref< GaussianBasisSet > &	basis,
		const Ref< Integral > &	integral,
		const RefSCMatrix &	orbs,
		const std::vector< unsigned int > &	orbsymm,
		const RefSymmSCMatrix &	alpha_1rdm,
		const RefSymmSCMatrix &	beta_1rdm,
		unsigned int	nocc,
		unsigned int	nfzc = `0`,
		unsigned int	nfzv = `0`,
		bool	omit_uocc = `false`
	)

Constructs Extern_RefWavefunction using the MO-basis 1-RDMs + MO coefficients (same for alpha and beta spincase)

Parameters:

world	The WavefunctionWorld in which this objects lives.
basis	The basis set
integral	The integral object that determines the ordering of basis functions in shells
orbs	The MO coefficient matrix
symm	Irreps of MOs
alpha_1rdm	The alpha-spin density matrix in MO basis
beta_1rdm	The beta-spin density matrix in MO basis (assuming if alpha_1rdm and beta_1rdm point to the SAME object then if alpha and beta densities are identical.
nocc	orbitals [0,nocc) will be occupied
nfzc	orbitals [0,nfzc) will be inactive
nfzv	orbitals [nmo-nfzv,nmo) will be inactive
omit_uocc	If true, omit all unoccupied orbitals (i.e. make the unoccupied space empty). N.B. This is not the same as "freezing" the unoccupieds.

Member Function Documentation

double sc::Extern_RefWavefunction::actual_value_accuracy ( ) const [inline, virtual]

Return the accuracy with which the value has been computed.

See also:: Function::actual_value_accuracy()

Implements sc::RefWavefunction.

RefSymmSCMatrix sc::Extern_RefWavefunction::core_hamiltonian_for_basis	(	const Ref< GaussianBasisSet > &	basis,
		const Ref< GaussianBasisSet > &	p_basis
	)		`[virtual]`

Returns the SO core Hamiltonian in the given basis and momentum basis.

The momentum basis is not needed if no Douglas-Kroll correction is being performed.

See also:: Wavefunction::core_hamiltonian_for_basis()

Implements sc::RefWavefunction.

double sc::Extern_RefWavefunction::desired_value_accuracy ( ) const [inline, virtual]

See also:: Return the accuracy with which the value is to be computed.; Function::desired_value_accuracy()

Implements sc::RefWavefunction.

double sc::Extern_RefWavefunction::energy ( ) [inline, virtual]

See also:: MolecularEnergy::energy()

Implements sc::RefWavefunction.

Ref<GaussianBasisSet> sc::Extern_RefWavefunction::momentum_basis ( ) const [inline, virtual]

See also:: Wavefunction::momentum_basis()

Implements sc::RefWavefunction.

int sc::Extern_RefWavefunction::nelectron ( ) const [inline, virtual]

See also:: Wavefunction::nelectron()

Implements sc::RefWavefunction.

void sc::Extern_RefWavefunction::obsolete ( ) [inline, virtual]

obsoletes this object

See also:: R12WavefunctionWorld::obsolete()

Reimplemented from sc::RefWavefunction.

void sc::Extern_RefWavefunction::save_data_state ( StateOut & ) [virtual]

Save the base classes (with save_data_state) and the members in the same order that the StateIn CTOR initializes them.

This must be implemented by the derived class if the class has data.

Reimplemented from sc::RefWavefunction.

bool sc::Extern_RefWavefunction::spin_polarized ( ) const [inline, virtual]

See also:: Wavefunction::spin_polarized()

Implements sc::RefWavefunction.

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

src/lib/chemistry/qc/mbptr12/ref.h

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation