32#if !defined(_XC_MATRIX_H_)
33#define _XC_MATRIX_H_ 1
42 const real* dmata,
const real *dmatb,
Representation of a molecule as a set of nuclei and total charge.
Definition molecule.h:87
ergo_real real
Definition test.cc:46
#define EXTERN_C
Definition dft.h:45
Grid Generator interface.
Definition basisinfo.h:112
A structure describing the grid settings.
Definition grid_params.h:59
EXTERN_C real dft_get_xc_mt(int nElectrons, const real *dmat, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *ksm, real *edfty)
EXTERN_C real dft_get_uxc_mt(int nElectrons, const real *dmata, const real *dmatb, const BasisInfoStruct *bis, const Molecule *mol, const Dft::GridParams &gss, real *xca, real *xcb, real *edfty)