occ::qm::cphf::Solver Class Reference

#include <cphf.h>

Public Member Functions
	Solver (const MolecularOrbitals &mo, ResponseFunction G, Settings settings={})
Result	solve (const std::vector< Mat > &B, const std::vector< Mat > *U0=nullptr) const
	Solve for every right-hand side B (a vo vector each).
std::vector< Mat >	apply (const std::vector< Mat > &U) const
	The orbital Hessian (A + B) applied to each U; exposed for testing.
std::vector< Mat >	apply (const std::vector< Mat > &U, std::vector< Mat > &G) const
	As apply, also returning the response G[D(U)] C_o.
Mat	vo_block (const Mat &X) const
	C_v^s^T X C_o^s for every channel, as a vo vector (X as in contract_occupied).
Mat	vo_zero () const
	A zero vo vector.
Eigen::Map< Mat >	block (Mat &U, int s) const
	Channel s of a vo vector, nvirt_s x nocc_s.
Eigen::Map< const Mat >	block (const Mat &U, int s) const
double	occupation () const
	Electrons per orbital: 2 restricted, 1 unrestricted.
const std::vector< SpinChannel > &	channels () const
const Mat &	orbital_energy_differences () const
	e_a - e_i, a vo vector.

Constructor & Destructor Documentation

Solver()

occ::qm::cphf::Solver::Solver	(	const MolecularOrbitals &	mo,
		ResponseFunction	G,
		Settings	settings = {} )

Member Function Documentation

apply() [1/2]

std::vector< Mat > occ::qm::cphf::Solver::apply

(

const std::vector< Mat > &

U

)

const

The orbital Hessian (A + B) applied to each U; exposed for testing.

apply() [2/2]

std::vector< Mat > occ::qm::cphf::Solver::apply	(	const std::vector< Mat > &	U,
		std::vector< Mat > &	G ) const

As apply, also returning the response G[D(U)] C_o.

block() [1/2]

Eigen::Map< const Mat > occ::qm::cphf::Solver::block	(	const Mat &	U,
		int	s ) const

block() [2/2]

Eigen::Map< Mat > occ::qm::cphf::Solver::block	(	Mat &	U,
		int	s ) const

Channel s of a vo vector, nvirt_s x nocc_s.

channels()

const std::vector< SpinChannel > & occ::qm::cphf::Solver::channels ( ) const

inline

occupation()

double occ::qm::cphf::Solver::occupation ( ) const

inline

Electrons per orbital: 2 restricted, 1 unrestricted.

A second-order property summed over vo vectors carries it, e.g. the polarisability alpha_xy = -2 occupation() vo_block(r_x) . U_y.

orbital_energy_differences()

const Mat & occ::qm::cphf::Solver::orbital_energy_differences ( ) const

inline

e_a - e_i, a vo vector.

solve()

Result occ::qm::cphf::Solver::solve	(	const std::vector< Mat > &	B,
		const std::vector< Mat > *	U0 = nullptr ) const

Solve for every right-hand side B (a vo vector each).

U0, if given, is the starting guess (e.g. a solution with a cheaper, approximate response).

vo_block()

Mat occ::qm::cphf::Solver::vo_block

(

const Mat &

X

)

const

C_v^s^T X C_o^s for every channel, as a vo vector (X as in contract_occupied).

vo_zero()

Mat occ::qm::cphf::Solver::vo_zero

(

)

const

A zero vo vector.

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

• /home/runner/work/occ/occ/include/occ/qm/cphf.h