Dft Namespace Reference

Classes
class	FullMatrix
struct	GridParams
	A structure describing the grid settings. More...
struct	HiCuGridParams
	A structure describing the HiCu grid settings. More...
class	Matrix

Functions
real	integrate (int ndmat, const FullMatrix *const *dmat, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, int nThreads, DftBlockCallback cb, void *cb_data)
real	integrate (int nDmat, const SparseMatrix *const *dmat, const BasisInfoStruct &bis, const Molecule &mol, const Dft::GridParams &gss, int nThreads, DftBlockCallback cb, void *cb_data)

Function Documentation

integrate() [1/2]

real Dft::integrate	(	int	ndmat,
		const FullMatrix *const *	dmat,
		const BasisInfoStruct &	bis,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		int	nThreads,
		DftBlockCallback	cb,
		void *	cb_data )

Referenced by dft_get_uxc(), dft_get_xc(), and dft_lin_respao().

integrate() [2/2]

real Dft::integrate	(	int	nDmat,
		const SparseMatrix *const *	dmat,
		const BasisInfoStruct &	bis,
		const Molecule &	mol,
		const Dft::GridParams &	gss,
		int	nThreads,
		DftBlockCallback	cb,
		void *	cb_data )