ergo
ci.h
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1 /* Ergo, version 3.7, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2018 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
37 #ifndef CI_HEADER
38 #define CI_HEADER
39 
40 #include "basisinfo.h"
41 #include "integrals_2el.h"
42 
43 
44 namespace CI {
45 
46 struct Options {
57 
64  initial_step_length(0.01),
66  shift(0.0),
68  energy_diff_limit(10.0)
69  {
70  }
71 };
72 
73 } /* End of CI namespace */
74 
75 
76 int do_CI(
77  const BasisInfoStruct & basisInfo,
78  const IntegralInfo & integralInfo,
79  const CI::Options& options,
80  const Molecule & molecule,
81  const ergo_real* S,
82  const ergo_real* h_AO,
83  const ergo_real* F_a,
84  const ergo_real* F_b,
85  int n_el_a,
86  int n_el_b,
87  ergo_real nuclearEnergy,
88  ergo_real HF_energy
89  );
90 
91 
92 #endif
ergo_real energy_diff_limit
Definition: ci.h:56
int max_no_of_iterations
Definition: ci.h:53
double ergo_real
Definition: realtype.h:69
ergo_real shift
Definition: ci.h:54
Code for setting up basis functions starting from shells.
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
Definition: ci.h:44
int use_random_orbitals
Definition: ci.h:47
int use_lowdin_orbitals
Definition: ci.h:48
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:93
int use_energy_diff_limit
Definition: ci.h:55
int use_random_starting_guess
Definition: ci.h:50
Options()
Initializes all the fields to sane values.
Definition: ci.h:59
Definition: basisinfo.h:112
ergo_real initial_step_length
Definition: ci.h:52
ergo_real convergence_threshold
Definition: ci.h:51
int do_CI(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const CI::Options &options, const Molecule &molecule, 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:2596
Parameters related to integral evaluation.
int no_of_core_electrons
Definition: ci.h:49
Definition: ci.h:46