occ::dft::DensityFunctional::SecondDerivatives Struct Reference

First and second derivatives of the energy density (libxc layouts: unpolarized 1 column each; polarized vrho 2, vsigma 3, v2rho2 3, v2rhosigma 6, v2sigma2 6, vtau 2, v2rhotau 4, v2sigmatau 6, v2tau2 3). More...

#include <functional.h>

Public Member Functions
SecondDerivatives &	operator+= (const SecondDerivatives &r)

Public Attributes
MatRM	vrho
MatRM	vsigma
MatRM	v2rho2
MatRM	v2rhosigma
MatRM	v2sigma2
MatRM	vtau
MatRM	v2rhotau
MatRM	v2sigmatau
MatRM	v2tau2
bool	gga {false}
bool	mgga {false}

Detailed Description

First and second derivatives of the energy density (libxc layouts: unpolarized 1 column each; polarized vrho 2, vsigma 3, v2rho2 3, v2rhosigma 6, v2sigma2 6, vtau 2, v2rhotau 4, v2sigmatau 6, v2tau2 3).

LDA leaves the sigma terms empty, LDA and GGA the tau terms.

Member Function Documentation

operator+=()

SecondDerivatives & occ::dft::DensityFunctional::SecondDerivatives::operator+= ( const SecondDerivatives & r )

inline

Member Data Documentation

gga

bool occ::dft::DensityFunctional::SecondDerivatives::gga {false}

mgga

bool occ::dft::DensityFunctional::SecondDerivatives::mgga {false}

v2rho2

MatRM occ::dft::DensityFunctional::SecondDerivatives::v2rho2

v2rhosigma

MatRM occ::dft::DensityFunctional::SecondDerivatives::v2rhosigma

v2rhotau

MatRM occ::dft::DensityFunctional::SecondDerivatives::v2rhotau

v2sigma2

MatRM occ::dft::DensityFunctional::SecondDerivatives::v2sigma2

v2sigmatau

MatRM occ::dft::DensityFunctional::SecondDerivatives::v2sigmatau

v2tau2

MatRM occ::dft::DensityFunctional::SecondDerivatives::v2tau2

vrho

MatRM occ::dft::DensityFunctional::SecondDerivatives::vrho

vsigma

MatRM occ::dft::DensityFunctional::SecondDerivatives::vsigma

vtau

MatRM occ::dft::DensityFunctional::SecondDerivatives::vtau

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

• /home/runner/work/occ/occ/include/occ/dft/functional.h