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 00032 #ifndef _INTEGRATOR_H_ 00033 #define _INTEGRATOR_H_ 00034 00035 #include "basisinfo.h" 00036 #include "matrix_typedefs.h" 00037 #include "grid_stream.h" 00038 #include "functionals.h" 00039 00040 typedef ergo_real real; 00041 typedef ergo_long_real long_real; 00042 00043 /* =================================================================== */ 00044 /* BLOCKED INTEGRATORS */ 00045 /* =================================================================== */ 00046 00047 typedef struct DftIntegratorBl_ { 00048 /* private to integrator */ 00049 real (*coor)[3]; 00050 real* weight; 00051 real* atv; /* the orbital values and their derivatives at given 00052 * grid point. The vector is indexed by dftinf_.kso1, etc 00053 * the dimensioning is (C syntax) [ntypso][nbast][bllen]. 00054 */ 00055 real dfthri; /* threshold on orbital values */ 00056 int nsym, shl_bl_cnt, bas_bl_cnt[8]; 00057 int (*shlblocks)[2]; /* shell blocks */ 00058 int (*basblocks)[2]; /* basis function blocks */ 00059 #define BASBLOCK(grid,isym) ((grid)->basblocks + (isym)*(grid)->shl_bl_cnt) 00060 00061 int ntypso; /* how many different vectors are computed for each 00062 * (point,orbital) pair. i.e whether only orbital values 00063 * are computed (1), orbital values and first derivatives 00064 * (4), etc. */ 00065 00066 int london_off; /* offset of the "london" orbital derivatives */ 00067 /* 1 - only values; 4 - values + (x,y,z) derivatives, etc */ 00068 00069 int ndmat; /* 1 for closed shell, 2 for open shell */ 00070 int nbast; /* number of basis functions */ 00071 /* for closed shell, only rho is set. For open shell, only rhoa and rhob 00072 * is set. */ 00073 union { 00074 real *rho; /* total density vector; used in closed shell code. */ 00075 struct { /* used in open-shell code. */ 00076 real *a, *b; 00077 }ho; 00078 }r; 00079 union { 00080 real (*grad)[3]; /*total density gradient; used in closed shell code.*/ 00081 struct { 00082 real (*a)[3], (*b)[3]; 00083 }rad; 00084 }g; 00085 /* public, read only */ 00086 real tgrad[3];/* alpha, also used in closed-shell code */ 00087 int curr_point; /* index of the current point */ 00088 real curr_weight; /* the weight at current grid point */ 00089 int dogga, needlap, needgb; 00090 } DftIntegratorBl; 00091 00092 /* dft_integrate_ao_bl: 00093 numerical integration in atomic orbitals, blocked scheme. 00094 */ 00095 typedef void (*DftBlockCallback)(DftIntegratorBl* grid, real *tmp, 00096 int bllen, int blstart, int blend, 00097 void* cb_data); 00098 00099 DftIntegratorBl* 00100 dft_integrator_bl_new(Functional* f, int ndmat, 00101 int bllen, int needlondon, const BasisInfoStruct& bis); 00102 00103 void 00104 dft_integrator_bl_free(DftIntegratorBl *res); 00105 00106 class Molecule; 00107 namespace Dft { 00108 class FullMatrix; 00109 class SparseMatrix; 00110 00111 real integrate(int ndmat, const FullMatrix * const*dmat, 00112 const BasisInfoStruct& bis, 00113 const Molecule& mol, const Dft::GridParams& gss, 00114 int nThreads, DftBlockCallback cb, void *cb_data); 00115 00116 real integrate(int nDmat, const SparseMatrix * const *dmat, 00117 const BasisInfoStruct& bis, 00118 const Molecule& mol, const Dft::GridParams& gss, 00119 int nThreads, DftBlockCallback cb, void *cb_data); 00120 00121 } 00122 00123 #endif /* _INTEGRATOR_H_ */