aos.h File Reference

Blocked version of orbtial evaluation routines. More...

#include "realtype.h"
#include "basisinfo.h"

Go to the source code of this file.

Defines

#define _AOS_H_
#define DFT_MAX_BLLEN   192
 Limit for the number of grid point batch length.

Functions

void dft_get_orbs (int nvclen, ergo_real *gao, const ergo_real(*coor)[3], int nblcnt, int(*iblcks)[2], int nder, const BasisInfoStruct &bis)
 Computes values of basis functions at specified points in space.

Detailed Description

Blocked version of orbtial evaluation routines.


Define Documentation

#define _AOS_H_
#define DFT_MAX_BLLEN   192

Limit for the number of grid point batch length.

Should not be too short because the loop overhead will grow too large, nor too long because we run out of cache then.

Referenced by compute_grid_thread_func(), dft_get_orbs(), dft_get_uxc(), dft_get_xc(), dft_integrate(), dft_lin_respao(), get_bf_vals(), get_bf_vals_derivs(), and XCEvaluatorRestricted::getXC().


Function Documentation

void dft_get_orbs ( int  nvclen,
ergo_real gao,
const ergo_real(*)  coor[3],
int  nblcnt,
int(*)  iblcks[2],
int  nder,
const BasisInfoStruct bis 
)

Computes values of basis functions at specified points in space.

Only b.fs specified by iblcks[nblcnt] are computed.

Parameters:
nvclen number of points to consider. IT must be smaller than DFT_MAX_BLLEN.
gao matrix of computed b.f, values. Dimension is in C convention: [nderivatives][nvclen], where nderivatives is 1 for nder==0, 4 for nder==1.
coor point coordinates.
nblcnt so many continous blocks of basis functions will be computed.
iblcks start and end indices of the b.fs shells. Computed shells are [iblcks[0], iblcks[1]).
nder whether orbital derivatives are to be computed as well. Allowed values are 0 (no derivatives) and 1 (values and first order derivatives).
bis structure describing the basis functions to be evaluated.

References ShellSpecStruct_::centerCoords, DFT_MAX_BLLEN, get_bf_vals(), get_bf_vals_derivs(), and ShellSpecStruct_::startIndexInMatrix.

Referenced by computeFermiContact(), dft_integrate(), and integrate_density_and_energy().


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