Scine::Sparrow  5.0.0
Library for fast and agile quantum chemical calculations with semiempirical methods.
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Parameters.h
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1 
11 #ifndef INCLUDE_SPARROW_IMPLEMENTATIONS_DFTB_PARAMS_ZNORG_0_1_PARAMETER_SET_H
12 #define INCLUDE_SPARROW_IMPLEMENTATIONS_DFTB_PARAMS_ZNORG_0_1_PARAMETER_SET_H
13 
14 #include "Sparrow/Implementations/Dftb/ParameterSet.h"
15 
16 namespace Scine {
17 namespace Sparrow {
18 namespace dftb {
19 
25 ParameterSet params_znorg_0_1(const std::vector<int>& elements = {});
26 
27 // NOTE: Atom-pair data generator fns
28 SkfData params_znorg_0_1_c_h();
29 SkfData params_znorg_0_1_o_o();
30 SkfData params_znorg_0_1_zn_h();
31 SkfData params_znorg_0_1_n_o();
32 SkfData params_znorg_0_1_zn_c();
33 SkfData params_znorg_0_1_c_s();
34 SkfData params_znorg_0_1_s_o();
35 SkfData params_znorg_0_1_o_s();
36 SkfData params_znorg_0_1_o_zn();
37 SkfData params_znorg_0_1_n_s();
38 SkfData params_znorg_0_1_n_c();
39 SkfData params_znorg_0_1_n_h();
40 SkfData params_znorg_0_1_s_h();
41 SkfData params_znorg_0_1_zn_o();
42 SkfData params_znorg_0_1_s_n();
43 SkfData params_znorg_0_1_zn_zn();
44 SkfData params_znorg_0_1_o_h();
45 SkfData params_znorg_0_1_c_n();
46 SkfData params_znorg_0_1_n_n();
47 SkfData params_znorg_0_1_n_zn();
48 SkfData params_znorg_0_1_c_zn();
49 SkfData params_znorg_0_1_h_n();
50 SkfData params_znorg_0_1_c_c();
51 SkfData params_znorg_0_1_s_c();
52 SkfData params_znorg_0_1_h_zn();
53 SkfData params_znorg_0_1_h_h();
54 SkfData params_znorg_0_1_h_s();
55 SkfData params_znorg_0_1_c_o();
56 SkfData params_znorg_0_1_s_s();
57 SkfData params_znorg_0_1_s_zn();
58 SkfData params_znorg_0_1_o_n();
59 SkfData params_znorg_0_1_h_o();
60 SkfData params_znorg_0_1_zn_s();
61 SkfData params_znorg_0_1_o_c();
62 SkfData params_znorg_0_1_zn_n();
63 SkfData params_znorg_0_1_h_c();
64 
65 } // namespace dftb
66 } // namespace Sparrow
67 } // namespace Scine
68 
69 #endif