occ::qm::cosx::SemiNumericalExchange::SecondDerivatives Struct Reference

Second-derivative terms of the COSX exchange energy E_x = -tr(D K) (restricted, D = C_o C_o^T) at fixed AO density, with every dependence compute_K_gradient differentiates, for the operator selected by omega. More...

#include <seminumerical_exchange.h>

Public Attributes
Mat	hessian
	d2 E_x / dR dR (3N x 3N)
std::vector< Mat >	fock
	dK/dR C_o, K the SCF's exchange matrix
std::vector< Mat >	energy_fock
	d/dR (-1/2 dE_x/dD) C_o: the COSX Fock is not exactly dE_x/dD, and it is this, not fock, whose density response the gradient sees.

Detailed Description

Second-derivative terms of the COSX exchange energy E_x = -tr(D K) (restricted, D = C_o C_o^T) at fixed AO density, with every dependence compute_K_gradient differentiates, for the operator selected by omega.

Member Data Documentation

energy_fock

std::vector<Mat> occ::qm::cosx::SemiNumericalExchange::SecondDerivatives::energy_fock

d/dR (-1/2 dE_x/dD) C_o: the COSX Fock is not exactly dE_x/dD, and it is this, not fock, whose density response the gradient sees.

fock

std::vector<Mat> occ::qm::cosx::SemiNumericalExchange::SecondDerivatives::fock

dK/dR C_o, K the SCF's exchange matrix

hessian

Mat occ::qm::cosx::SemiNumericalExchange::SecondDerivatives::hessian

d2 E_x / dR dR (3N x 3N)

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

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