GQCP::PSEnvironment Namespace Reference

Functions
template<typename Scalar >
NonLinearEquationEnvironment< Scalar >	AP1roG (const RSQHamiltonian< Scalar > &sq_hamiltonian, const AP1roGGeminalCoefficients &G_initial)
template<typename Scalar >
NonLinearEquationEnvironment< Scalar >	AP1roG (const RSQHamiltonian< Scalar > &sq_hamiltonian, const size_t N_P)

Function Documentation

AP1roG() [1/2]

template<typename Scalar >

NonLinearEquationEnvironment< Scalar > GQCP::PSEnvironment::AP1roG	(	const RSQHamiltonian< Scalar > &	sq_hamiltonian,
		const AP1roGGeminalCoefficients &	G_initial
	)

Create a non-linear equation environment with the AP1roG geminal coefficients as an initial guess.

Parameters

sq_hamiltonian	the second-quantized Hamiltonian, expressed in an orthonormal spinor basis
G_initial	the initial guess for the AP1roG geminal coefficients

Returns

an environment suitable for AP1roG calculations

AP1roG() [2/2]

template<typename Scalar >

NonLinearEquationEnvironment< Scalar > GQCP::PSEnvironment::AP1roG	(	const RSQHamiltonian< Scalar > &	sq_hamiltonian,
		const size_t	N_P
	)

Create a non-linear equation environment with a zero initial guess for the AP1roG geminal coefficients.

Parameters

sq_hamiltonian	the second-quantized Hamiltonian, expressed in an orthonormal spinor basis
N_P	the number of electron pairs

Returns

an environment suitable for AP1roG calculations