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grid_hicu.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 _GRID_HICU_H_
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#define _GRID_HICU_H_ 1
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#include "
grid_matrix.h
"
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#include "
sparse_matrix.h
"
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int
hicu_grid_generate
(
const
char
*
grid_file_name
,
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const
BasisInfoStruct
& bis,
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ergo_real
maxError,
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ergo_real
boxSize,
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ergo_real
startBoxSizeDebug,
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int
use_error_per_volume,
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int
do_double_checking,
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int
compare_to_refined,
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int
use_energy_criterion,
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int
use_energy_criterion_only,
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int
do_variation_checking,
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const
Dft::Matrix
* dmat,
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Dft::SparsePattern* pattern,
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int
nThreads,
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bool
generateSparsePatternOnly);
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void
grid_generate_sparse_pattern
(
const
BasisInfoStruct
& bis,
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ergo_real
maxError,
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ergo_real
boxSize,
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ergo_real
startBoxSizeDebug,
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Dft::SparsePattern& pattern);
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#endif
/* _GRID_HICU_H_ */
source
dft
grid_hicu.h
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