GQCP::CIEnvironment Namespace Reference

Functions
template<typename Hamiltonian , typename ONVBasis >
auto	Dense (const Hamiltonian &hamiltonian, const ONVBasis &onv_basis) -> EigenproblemEnvironment< typename Hamiltonian::Scalar >
template<typename Hamiltonian , typename ONVBasis >
EigenproblemEnvironment< double >	Iterative (const Hamiltonian &hamiltonian, const ONVBasis &onv_basis, const MatrixX< double > &V)

Function Documentation

Dense()

template<typename Hamiltonian , typename ONVBasis >

auto GQCP::CIEnvironment::Dense	(	const Hamiltonian &	hamiltonian,
		const ONVBasis &	onv_basis
	)		-> EigenproblemEnvironment<typename Hamiltonian::Scalar>

Create an environment suitable for solving dense CI eigenvalue problems for the given Hamiltonian and ONV basis.

Template Parameters

Hamiltonian	The type of Hamiltonian whose eigenproblem is trying to be solved.
ONVBasis	The type of ONV basis in which the Hamiltonian should be represented.

Parameters

hamiltonian	A second-quantized Hamiltonian expressed in an orthonormal orbital basis.
onv_basis	An ONV basis that spans a Fock (sub)space in which the Hamiltonian eigenproblem should be solved.

Returns

An EigenproblemEnvironment initialized suitable for solving dense CI eigenvalue problems for the given Hamiltonian and ONV basis.

Iterative()

template<typename Hamiltonian , typename ONVBasis >

EigenproblemEnvironment< double > GQCP::CIEnvironment::Iterative	(	const Hamiltonian &	hamiltonian,
		const ONVBasis &	onv_basis,
		const MatrixX< double > &	V
	)

Create an environment suitable for solving iterative CI eigenvalue problems for the given Hamiltonian and ONV basis.

Template Parameters

Hamiltonian	The type of Hamiltonian whose eigenproblem is trying to be solved.
ONVBasis	The type of ONV basis in which the Hamiltonian should be represented.

Parameters

hamiltonian	A second-quantized Hamiltonian expressed in an orthonormal orbital basis.
onv_basis	An ONV basis that spans a Fock (sub)space in which the Hamiltonian eigenproblem should be solved.
V	A matrix of initial guess vectors, where each column of the matrix is an initial guess vector.

Returns

An EigenproblemEnvironment initialized suitable for solving iterative CI eigenvalue problems for the given Hamiltonian and ONV basis.