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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 density_description_file.h
@brief An interface file for writing and reading density matrices
to/from a file, including basis set information.
@author: Elias Rudberg <em>responsible</em>
*/
#ifndef DENSITY_DESC_FILE
#define DENSITY_DESC_FILE 1
#include "basisinfo.h"
int ddf_writeShellListAndDensityMatricesToFile(const BasisInfoStruct & basisInfo,
int noOfDensityMatrices,
ergo_real** densityMatrixList,
const char* fileName);
typedef struct
{
long nvalues;
int* rowind;
int* colind;
ergo_real* values;
} matrix_description_struct;
/** Writes basisInfo and sparse matrices in a format that can be later
read by ddf_load_density.
*/
int ddf_writeShellListAndDensityMatricesToFile_sparse(const BasisInfoStruct & basisInfo,
int noOfDensityMatrices,
matrix_description_struct* densityMatrixList,
const char* fileName);
/** Function opens fileName, fills in basisInfo (which has
to be allocated and nullified), allocates densityMatrixList and
reads density matrix or at most two matrices and puts it/them in
densityMatrixList.
*/
int ddf_load_density(const char *densityFileName,
int noOfDensityMatrices,
const IntegralInfo& integralInfo,
BasisInfoStruct **basisInfo,
ergo_real **densityMatrixList);
/** Function opens fileName, fills in basisInfo (which has
to be allocated and nullified), allocates densityMatrixList and
reads density matrix or at most two matrices and puts it/them in
densityMatrixList.
*/
int ddf_load_density_sparse(const char *densityFileName,
const IntegralInfo& integralInfo,
BasisInfoStruct **basisInfo,
int *noOfDensitiesRead,
int** rowindList,
int** colindList,
ergo_real** valuesList,
long* nvaluesList);
#endif /* DENSITY_DESC_FILE */
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