ergo
aos.h
Go to the documentation of this file.
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/* Ergo, version 3.4, a program for linear scaling electronic structure
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* calculations.
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* Copyright (C) 2014 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
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*
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* This program is free software: you can redistribute it and/or modify
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* it under the terms of the GNU General Public License as published by
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* the Free Software Foundation, either version 3 of the License, or
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* (at your option) any later version.
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*
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* This program is distributed in the hope that it will be useful,
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* but WITHOUT ANY WARRANTY; without even the implied warranty of
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* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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* GNU General Public License for more details.
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*
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* You should have received a copy of the GNU General Public License
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* along with this program. If not, see <http://www.gnu.org/licenses/>.
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*
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* Primary academic reference:
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* KohnâSham Density Functional Theory Electronic Structure Calculations
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* with Linearly Scaling Computational Time and Memory Usage,
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* Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
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* J. Chem. Theory Comput. 7, 340 (2011),
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* <http://dx.doi.org/10.1021/ct100611z>
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*
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* For further information about Ergo, see <http://www.ergoscf.org>.
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*/
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#if !defined(_AOS_H_)
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#define _AOS_H_
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#include "
realtype.h
"
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#include "
basisinfo.h
"
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#define DFT_MAX_BLLEN 192
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void
dft_get_orbs
(
int
nvclen,
ergo_real
*gao,
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const
ergo_real
(*coor)[3],
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int
nblcnt,
int
(*iblcks)[2],
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int
nder,
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const
BasisInfoStruct
& bis);
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#endif
/* _AOS_H_ */
ergo_real
double ergo_real
Definition:
realtype.h:53
basisinfo.h
realtype.h
dft_get_orbs
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.
Definition:
aos.cc:191
BasisInfoStruct
Definition:
basisinfo.h:111
source
dft
aos.h
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