integrator.h File Reference

The DFT integrator interface. More...

#include "basisinfo.h"
#include "matrix_typedefs.h"
#include "grid_stream.h"
#include "functionals.h"

Go to the source code of this file.

Namespaces
namespace	Dft
Classes
struct	DftIntegratorBl_
Defines
#define	BASBLOCK(grid, isym)   ((grid)->basblocks + (isym)*(grid)->shl_bl_cnt)
Typedefs
typedef ergo_real	real
typedef ergo_long_real	long_real
typedef DftIntegratorBl_	DftIntegratorBl
typedef void(*)	DftBlockCallback (DftIntegratorBl *grid, real *tmp, int bllen, int blstart, int blend, void *cb_data)
Functions
DftIntegratorBl *	dft_integrator_bl_new (Functional *f, int ndmat, int bllen, int needlondon, const BasisInfoStruct &bis)
void	dft_integrator_bl_free (DftIntegratorBl *res)
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)
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)

---

Detailed Description

The DFT integrator interface.

Pawel Salek.

---

Define Documentation

#define BASBLOCK	(	grid,
		isym		)	((grid)->basblocks + (isym)*(grid)->shl_bl_cnt)

---

Typedef Documentation

typedef void(*) DftBlockCallback(DftIntegratorBl *grid, real *tmp, int bllen, int blstart, int blend, void *cb_data)

typedef struct DftIntegratorBl_ DftIntegratorBl

typedef ergo_long_real long_real

typedef ergo_real real

---

Function Documentation

void dft_integrator_bl_free

(

DftIntegratorBl *

res

)

DftIntegratorBl* dft_integrator_bl_new	(	Functional *	f,
		int	ndmat,
		int	bllen,
		int	needlondon,
		const BasisInfoStruct &	bis
	)

---