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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
#if !defined(_AOS_H_)
#define _AOS_H_
/** @file aos.h Blocked version of orbtial evaluation routines. */
#include "realtype.h"
#include "basisinfo.h"
/** 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. */
#define DFT_MAX_BLLEN 192
/** Computes values of basis functions at specified points in
space. Only b.fs specified by iblcks[nblcnt] are computed.
@param nvclen number of points to consider. IT must be smaller
than DFT_MAX_BLLEN.
@param 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.
@param coor point coordinates.
@param nblcnt so many continous blocks of basis functions will be computed.
@param iblcks start and end indices of the b.fs shells. Computed shells
are [iblcks[0], iblcks[1]).
@param nder whether orbital derivatives are to be computed as
well. Allowed values are 0 (no derivatives) and 1 (values and
first order derivatives).
@param bis structure describing the basis functions to be evaluated.
*/
void dft_get_orbs(int nvclen, ergo_real *gao,
const ergo_real (*coor)[3],
int nblcnt, int (*iblcks)[2],
int nder,
const BasisInfoStruct& bis);
#endif /* _AOS_H_ */
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