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cubature_rules.h
Go to the documentation of this file.
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/* Ergo, version 3.2, a program for linear scaling electronic structure
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* calculations.
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* Copyright (C) 2012 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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#ifndef DFT_CUBATURE_RULES_HEADER
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#define DFT_CUBATURE_RULES_HEADER
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#include "
realtype.h
"
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typedef
ergo_real
real
;
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const
int
NO_OF_DIMENSIONS
= 3;
/* Must be 3, really. */
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struct
BoxStruct_
{
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real
min
[
NO_OF_DIMENSIONS
];
/* xmin, ymin, zmin */
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real
max
[
NO_OF_DIMENSIONS
];
/* xmax, ymax, zmax */
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};
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typedef
struct
BoxStruct_
BoxStruct
;
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int
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use_cubature_rule
(
int
maxlen,
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real
(*coor)[3],
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real
*weight,
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BoxStruct
* box,
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int
ruleNumber);
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#endif
source
dft
cubature_rules.h
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