ergo
density_description_file.h
Go to the documentation of this file.
1/* Ergo, version 3.8.2, a program for linear scaling electronic structure
2 * calculations.
3 * Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4 * and Anastasia Kruchinina.
5 *
6 * This program is free software: you can redistribute it and/or modify
7 * it under the terms of the GNU General Public License as published by
8 * the Free Software Foundation, either version 3 of the License, or
9 * (at your option) any later version.
10 *
11 * This program is distributed in the hope that it will be useful,
12 * but WITHOUT ANY WARRANTY; without even the implied warranty of
13 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14 * GNU General Public License for more details.
15 *
16 * You should have received a copy of the GNU General Public License
17 * along with this program. If not, see <http://www.gnu.org/licenses/>.
18 *
19 * Primary academic reference:
20 * Ergo: An open-source program for linear-scaling electronic structure
21 * calculations,
22 * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23 * Kruchinina,
24 * SoftwareX 7, 107 (2018),
25 * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26 *
27 * For further information about Ergo, see <http://www.ergoscf.org>.
28 */
29
38#ifndef DENSITY_DESC_FILE
39#define DENSITY_DESC_FILE 1
40
41#include "basisinfo.h"
42
43
45 int noOfDensityMatrices,
46 ergo_real** densityMatrixList,
47 const char* fileName);
48
49typedef struct
50{
51 long nvalues;
52 int* rowind;
53 int* colind;
56
62 int noOfDensityMatrices,
63 matrix_description_struct* densityMatrixList,
64 const char* fileName);
65
66
72int ddf_load_density(const char *densityFileName,
73 int noOfDensityMatrices,
74 const IntegralInfo& integralInfo,
75 BasisInfoStruct **basisInfo,
76 ergo_real **densityMatrixList);
77
83int ddf_load_density_sparse(const char *densityFileName,
84 const IntegralInfo& integralInfo,
85 BasisInfoStruct **basisInfo,
86 int *noOfDensitiesRead,
87 int** rowindList,
88 int** colindList,
89 ergo_real** valuesList,
90 long* nvaluesList);
91
92
93#endif /* DENSITY_DESC_FILE */
Code for setting up basis functions starting from shells.
Contains coefficients needed for quick integral evaluation.
Definition integral_info.h:94
int ddf_writeShellListAndDensityMatricesToFile(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
Definition density_description_file.cc:526
int ddf_load_density_sparse(const char *densityFileName, const IntegralInfo &integralInfo, BasisInfoStruct **basisInfo, int *noOfDensitiesRead, int **rowindList, int **colindList, ergo_real **valuesList, long *nvaluesList)
Function opens fileName, fills in basisInfo (which has to be allocated and nullified),...
Definition density_description_file.cc:1196
int ddf_writeShellListAndDensityMatricesToFile_sparse(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, matrix_description_struct *densityMatrixList, const char *fileName)
Writes basisInfo and sparse matrices in a format that can be later read by ddf_load_density.
Definition density_description_file.cc:640
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),...
Definition density_description_file.cc:1125
double ergo_real
Definition realtype.h:69
Definition basisinfo.h:112
Definition density_description_file.h:50
long nvalues
Definition density_description_file.h:51
int * colind
Definition density_description_file.h:53
int * rowind
Definition density_description_file.h:52
ergo_real * values
Definition density_description_file.h:54