ci.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 CIHEADER
00029 #define CIHEADER
00030 
00031 #include "basisinfo.h"
00032 #include "integrals_2el.h"
00033 
00034 
00035 namespace CI {
00036 
00037 struct Options {
00038   int use_random_orbitals;
00039   int use_lowdin_orbitals;
00040   int no_of_core_electrons;
00041   int use_random_starting_guess;
00042   ergo_real convergence_threshold;
00043   ergo_real initial_step_length;
00044   int max_no_of_iterations;
00045   ergo_real shift;
00046   int use_energy_diff_limit;
00047   ergo_real energy_diff_limit;
00048   
00050   Options() : use_random_orbitals(0),
00051               use_lowdin_orbitals(0),
00052               no_of_core_electrons(0),
00053               use_random_starting_guess(0),
00054               convergence_threshold(1e-4),
00055               initial_step_length(0.01),
00056               max_no_of_iterations(30),
00057               shift(0.0),
00058               use_energy_diff_limit(0),
00059               energy_diff_limit(10.0)
00060   {
00061   }
00062 };
00063 
00064 } /* End of CI namespace */
00065 
00066 
00067 int do_CI(
00068           const BasisInfoStruct & basisInfo, 
00069           const IntegralInfo* integralInfo,
00070           const CI::Options& options,
00071           const ergo_real* S,
00072           const ergo_real* h_AO,
00073           const ergo_real* F_a,
00074           const ergo_real* F_b,
00075           int n_el_a,
00076           int n_el_b,
00077           ergo_real nuclearEnergy,
00078           ergo_real HF_energy
00079           );
00080 
00081 
00082 #endif

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