ergo
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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 * KohnâSham 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 */