ergo
density_projection.h
Go to the documentation of this file.
1 /* Ergo, version 3.2, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
4  *
5  * This program is free software: you can redistribute it and/or modify
6  * it under the terms of the GNU General Public License as published by
7  * the Free Software Foundation, either version 3 of the License, or
8  * (at your option) any later version.
9  *
10  * This program is distributed in the hope that it will be useful,
11  * but WITHOUT ANY WARRANTY; without even the implied warranty of
12  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13  * GNU General Public License for more details.
14  *
15  * You should have received a copy of the GNU General Public License
16  * along with this program. If not, see <http://www.gnu.org/licenses/>.
17  *
18  * Primary academic reference:
19  * Kohn−Sham Density Functional Theory Electronic Structure Calculations
20  * with Linearly Scaling Computational Time and Memory Usage,
21  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
22  * J. Chem. Theory Comput. 7, 340 (2011),
23  * <http://dx.doi.org/10.1021/ct100611z>
24  *
25  * For further information about Ergo, see <http://www.ergoscf.org>.
26  */
27 
28 #ifndef DENSITY_PROJECTION
29 #define DENSITY_PROJECTION
30 
31 #include "basisinfo.h"
32 #include "matrix_typedefs.h"
33 
34 
55 int load_density_and_project_full(const char *densityFileName,
56  int noOfDensityMatrices,
57  const IntegralInfo* integralInfo,
58  const BasisInfoStruct & basisInfo,
59  ergo_real** densityMatrixList,
60  int do_purification,
61  const int* noOfElectronsList,
62  ergo_real electronic_temperature);
63 
64 
110 int
111 load_density_and_project_sparse(const char *densityFileName,
112  int noOfDensityMatrices,
113  const IntegralInfo* integralInfo,
114  const BasisInfoStruct & basisInfo,
115  symmMatrix & S_symm,
116  symmMatrix** densityMatrixList,
117  const int* noOfElectronsList,
118  mat::SizesAndBlocks matrix_size_block_info,
119  std::vector<int> const & matrixPermutationVec,
120  ergo_real sparse_threshold,
121  triangMatrix & invCholFactor,
122  ergo_real invCholFactor_euclnorm,
123  ergo_real gap_expected_lower_bound,
124  ergo_real purification_eigvalue_err_limit,
125  ergo_real purification_subspace_err_limit,
126  mat::normType const purification_truncation_norm,
127  int purification_maxmul,
128  int purification_create_m_files,
129  int use_diagonalization,
130  int use_diag_on_error,
131  int purification_ignore_failure,
132  int purification_use_rand_perturbation_for_alleigsint,
133  ergo_real electronic_temperature);
134 
135 
136 
137 
138 #endif /* DENSITY_PROJECTION */