#include <functional>
#include <occ/core/linear_algebra.h>
#include <occ/qm/mo.h>
#include <vector>

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Classes
struct	occ::qm::cphf::SpinChannel
	The occupied and virtual orbitals of one spin channel. More...
struct	occ::qm::cphf::Settings
struct	occ::qm::cphf::Result
	Vectors in the virtual-occupied space (U, B, residuals) are single matrices: nvirt x nocc for a restricted reference; for unrestricted the alpha (nvirt_a x n_alpha) and beta blocks one after the other, column-major, as one column. More...
class	occ::qm::cphf::Solver

Namespaces
namespace	occ
namespace	occ::qm
	quantum mechanics/quantum chemistry functionality including Hartree-Fock and more
namespace	occ::qm::cphf
	Coupled-perturbed SCF (CPHF / CPKS).

Typedefs
using	occ::qm::cphf::ResponseFunction
	The response for a batch of perturbed occupied coefficients Cx (in the layout of occupied_orbitals): per channel G^s[D1] C_o^s with D1^s = Cx^s C_o^s^T + C_o^s Cx^s^T, the first-order per-spin density (restricted, G = 2J[D1] - K[D1]) or spin density (unrestricted, G^s = J[D1^a + D1^b] - K[D1^s]).

Functions
std::vector< SpinChannel >	occ::qm::cphf::spin_channels (const MolecularOrbitals &mo)
	The spin channels of an SCF reference: one for restricted (two electrons per orbital), alpha then beta for unrestricted.
Mat	occ::qm::cphf::occupied_orbitals (const MolecularOrbitals &mo)
	The occupied coefficients of every channel side by side, nbf x (n_alpha [+ n_beta]): the layout of perturbed occupied coefficients Cx and of the responses G[D1] C_o.
Mat	occ::qm::cphf::contract_occupied (const Mat &F, const MolecularOrbitals &mo)
	F^s C_o^s for every channel, side by side in that layout.

Classes

Namespaces