ergo
density_description_file.h
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1 /* Ergo, version 3.7, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2018 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 
49 typedef 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 
72 int ddf_load_density(const char *densityFileName,
73  int noOfDensityMatrices,
74  const IntegralInfo& integralInfo,
75  BasisInfoStruct **basisInfo,
76  ergo_real **densityMatrixList);
77 
83 int 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 */
double ergo_real
Definition: realtype.h:69
int * rowind
Definition: density_description_file.h:52
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.
Definition: density_description_file.cc:1125
Code for setting up basis functions starting from shells.
int * colind
Definition: density_description_file.h:53
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
long nvalues
Definition: density_description_file.h:51
ergo_real * values
Definition: density_description_file.h:54
int ddf_writeShellListAndDensityMatricesToFile(const BasisInfoStruct &basisInfo, int noOfDensityMatrices, ergo_real **densityMatrixList, const char *fileName)
Definition: density_description_file.cc:526
Definition: basisinfo.h:112
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_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), allocates densityMatrixList and reads density matrix or at most two matrices and puts it/them in densityMatrixList.
Definition: density_description_file.cc:1196
Definition: density_description_file.h:49