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.

Classes
struct	DftIntegratorBl_

Namespaces
	Dft

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

Typedefs
typedef ergo_real	real
typedef ergo_long_real	long_real
typedef struct 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.

Macro Definition Documentation

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

Referenced by XCDistributorLda< Matrix >::distribute(), XCDistributorGga< Matrix >::distribute(), XCDistributorLdaBlas::distribute(), XCDistributorGgaBlas::distribute(), XCDistributorGgaU< Matrix >::distribute(), and lin_resp_cb_b_lda().

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

)

References DftIntegratorBl_::atv, DftIntegratorBl_::basblocks, DftIntegratorBl_::coor, free(), DftIntegratorBl_::g, DftIntegratorBl_::grad, DftIntegratorBl_::r, DftIntegratorBl_::rho, DftIntegratorBl_::shlblocks, and DftIntegratorBl_::weight.

Referenced by compute_grid_thread_func(), and dft_integrate().

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

References DftIntegratorBl_::atv, DftIntegratorBl_::basblocks, DftIntegratorBl_::coor, dal_malloc, dal_new, DftIntegratorBl_::dfthri, DftIntegratorBl_::dogga, DftIntegratorBl_::g, DftIntegratorBl_::grad, GRID_BUFF_SZ, DftIntegratorBl_::ho, Functional_::is_gga, DftIntegratorBl_::london_off, DftIntegratorBl_::nbast, DftIntegratorBl_::ndmat, DftIntegratorBl_::needgb, DftIntegratorBl_::needlap, BasisInfoStruct::noOfBasisFuncs, BasisInfoStruct::noOfShells, DftIntegratorBl_::nsym, DftIntegratorBl_::ntypso, DftIntegratorBl_::r, DftIntegratorBl_::rad, DftIntegratorBl_::rho, DftIntegratorBl_::shlblocks, and DftIntegratorBl_::weight.

Referenced by compute_grid_thread_func(), and dft_integrate().