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

namespace  Dft

Defines

#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

DftIntegratorBldft_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 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 
)

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