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grid_reader.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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/* -*-mode:c; c-style:bsd; c-basic-offset:4;indent-tabs-mode:nil; -*- */
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#if !defined(_GRID_READER_H_)
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#define _GRID_READER_H_ 1
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#include "
sparse_pattern.h
"
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#include "
grid_stream.h
"
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#include "
grid_interface.h
"
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#include "
grid_params.h
"
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#include "
grid_matrix.h
"
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class
DftGridReader
;
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Dft::Matrix
*
createGridMatrix
(
const
Dft::FullMatrix
& mat);
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Dft::Matrix
*
createGridMatrix
(
const
Dft::SparseMatrix& mat);
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DftGridReader
*
grid_open_full
(
const
struct
GridGenMolInfo
*mol_info,
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const
Dft::GridParams
& gss,
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Dft::SparsePattern *pattern,
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const
Dft::Matrix
* dmat,
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const
BasisInfoStruct
& bis);
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bool
grid_is_ready
();
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int
grid_getchunk_blocked
(
DftGridReader
* grid_handle,
int
maxlen,
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int
*nblocks,
int
*shlblocks,
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real
(*coor)[3],
real
*weight);
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#define grid_getchunk_plain(r,m,coor,w) \
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(grid_getchunk_blocked((r),(m),NULL,NULL,(coor),(w)))
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void
grid_close
(
DftGridReader
*rawgrid);
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void
grid_free_files
();
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void
grid_set_tmpdir
(
const
char
*tmpdir);
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#endif
/* !defined(_GRID_READER_H_) */
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source
dft
grid_reader.h
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