ergo
ci.h
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1 /* Ergo, version 3.4, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2014 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 CIHEADER
29 #define CIHEADER
30 
31 #include "basisinfo.h"
32 #include "integrals_2el.h"
33 
34 
35 namespace CI {
36 
37 struct Options {
48 
50  Options() : use_random_orbitals(0),
51  use_lowdin_orbitals(0),
52  no_of_core_electrons(0),
53  use_random_starting_guess(0),
54  convergence_threshold(1e-4),
55  initial_step_length(0.01),
56  max_no_of_iterations(30),
57  shift(0.0),
58  use_energy_diff_limit(0),
59  energy_diff_limit(10.0)
60  {
61  }
62 };
63 
64 } /* End of CI namespace */
65 
66 
67 int do_CI(
68  const BasisInfoStruct & basisInfo,
69  const IntegralInfo & integralInfo,
70  const CI::Options& options,
71  const ergo_real* S,
72  const ergo_real* h_AO,
73  const ergo_real* F_a,
74  const ergo_real* F_b,
75  int n_el_a,
76  int n_el_b,
77  ergo_real nuclearEnergy,
78  ergo_real HF_energy
79  );
80 
81 
82 #endif
ergo_real energy_diff_limit
Definition: ci.h:47
int max_no_of_iterations
Definition: ci.h:44
double ergo_real
Definition: realtype.h:53
ergo_real shift
Definition: ci.h:45
int do_CI(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const CI::Options &options, const ergo_real *S, const ergo_real *h_AO, const ergo_real *F_a, const ergo_real *F_b, int n_el_a, int n_el_b, ergo_real nuclearEnergy, ergo_real HF_energy)
Definition: ci.cc:4225
Definition: ci.h:35
int use_random_orbitals
Definition: ci.h:38
int use_lowdin_orbitals
Definition: ci.h:39
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:81
int use_energy_diff_limit
Definition: ci.h:46
int use_random_starting_guess
Definition: ci.h:41
Options()
Initializes all the fields to sane values.
Definition: ci.h:50
Definition: basisinfo.h:111
ergo_real initial_step_length
Definition: ci.h:43
ergo_real convergence_threshold
Definition: ci.h:42
int no_of_core_electrons
Definition: ci.h:40
Definition: ci.h:37