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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>.
*/
/** @file grid_reader.h
@brief Grid Generator interface. Functions for opening grid file,
reading chunks from it, and closing the file, are provided.
@author: Pawel Salek <em>responsible</em>
*/
/* -*-mode:c; c-style:bsd; c-basic-offset:4;indent-tabs-mode:nil; -*- */
#if !defined(_GRID_READER_H_)
#define _GRID_READER_H_ 1
#include "sparse_pattern.h"
#include "grid_stream.h"
#include "grid_interface.h"
#include "grid_params.h"
#include "grid_matrix.h"
struct DftGridReader;
Dft::Matrix* createGridMatrix(const Dft::FullMatrix& mat);
Dft::Matrix* createGridMatrix(const Dft::SparseMatrix& mat);
DftGridReader* grid_open_full(const class GridGenMolInfo *mol_info,
const Dft::GridParams& gss,
Dft::SparsePattern *pattern,
const Dft::Matrix* dmat,
const BasisInfoStruct& bis);
bool grid_is_ready();
int grid_getchunk_blocked(DftGridReader* grid_handle, int maxlen,
int *nblocks, int *shlblocks,
real (*coor)[3], real *weight);
#define grid_getchunk_plain(r,m,coor,w) \
(grid_getchunk_blocked((r),(m),NULL,NULL,(coor),(w)))
void grid_close(DftGridReader *rawgrid);
void grid_free_files();
void grid_set_tmpdir(const char *tmpdir);
#endif /* !defined(_GRID_READER_H_) */
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