densityfitting.h

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00001 /* Ergo, version 3.2, a program for linear scaling electronic structure
00002  * calculations.
00003  * Copyright (C) 2012 Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek.
00004  * 
00005  * This program is free software: you can redistribute it and/or modify
00006  * it under the terms of the GNU General Public License as published by
00007  * the Free Software Foundation, either version 3 of the License, or
00008  * (at your option) any later version.
00009  * 
00010  * This program is distributed in the hope that it will be useful,
00011  * but WITHOUT ANY WARRANTY; without even the implied warranty of
00012  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
00013  * GNU General Public License for more details.
00014  * 
00015  * You should have received a copy of the GNU General Public License
00016  * along with this program.  If not, see <http://www.gnu.org/licenses/>.
00017  * 
00018  * Primary academic reference:
00019  * Kohn−Sham Density Functional Theory Electronic Structure Calculations 
00020  * with Linearly Scaling Computational Time and Memory Usage,
00021  * Elias Rudberg, Emanuel H. Rubensson, and Pawel Salek,
00022  * J. Chem. Theory Comput. 7, 340 (2011),
00023  * <http://dx.doi.org/10.1021/ct100611z>
00024  * 
00025  * For further information about Ergo, see <http://www.ergoscf.org>.
00026  */
00027 
00028 #ifndef DENSITYFITTING_HEADER
00029 #define DENSITYFITTING_HEADER
00030 
00031 #include <stdio.h>
00032 
00033 #include "basisinfo.h"
00034 #include "integrals_2el.h"
00035 
00036 
00037 typedef struct {
00038   ergo_real *ptr;
00039   FILE *f;
00040   unsigned using_file:1;
00041 } DensfitData;
00042 
00043 DensfitData* densfit_init(const IntegralInfo* integralInfo,
00044                           const BasisInfoStruct & basisInfoDensFit);
00045 void densfit_destroy(DensfitData *p);
00046 
00047 int densfit_compute_alpha_beta_matrix_inverse(const IntegralInfo* integralInfo,
00048                                               const BasisInfoStruct & basisInfoDensFit,
00049                                               ergo_real* result_U_inverse);
00050 
00051 int densfit_compute_gamma(const IntegralInfo* integralInfo,
00052                           const BasisInfoStruct & basisInfoMain,
00053                           const BasisInfoStruct & basisInfoDensFit,
00054                           ergo_real* densityMatrix,
00055                           ergo_real* result_gamma,
00056                           ergo_real threshold);
00057 
00058 int densfit_compute_c_vector(const IntegralInfo* integralInfo,
00059                              const BasisInfoStruct & basisInfoDensFit,
00060                              DensfitData* U_inverse,
00061                              ergo_real* gamma,
00062                              ergo_real* result_c_vector);
00063 
00064 int densfit_compute_J(const IntegralInfo* integralInfo,
00065                       const BasisInfoStruct & basisInfoMain,
00066                       const BasisInfoStruct & basisInfoDensFit,
00067                       ergo_real* c_vector,
00068                       ergo_real* result_J,
00069                       ergo_real threshold);
00070 
00071 #endif /* DENSITYFITTING_HEADER */

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