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_TRANS3D_0_1_PARAMETER_SET_H
12 #define INCLUDE_SPARROW_IMPLEMENTATIONS_DFTB_PARAMS_TRANS3D_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_trans3d_0_1(const std::vector<int>& elements = {});
26 
27 // NOTE: Atom-pair data generator fns
28 SkfData params_trans3d_0_1_ti_n();
29 SkfData params_trans3d_0_1_ti_h();
30 SkfData params_trans3d_0_1_sc_o();
31 SkfData params_trans3d_0_1_sc_h();
32 SkfData params_trans3d_0_1_fe_o();
33 SkfData params_trans3d_0_1_fe_h();
34 SkfData params_trans3d_0_1_ti_c();
35 SkfData params_trans3d_0_1_co_o();
36 SkfData params_trans3d_0_1_fe_n();
37 SkfData params_trans3d_0_1_sc_c();
38 SkfData params_trans3d_0_1_o_co();
39 SkfData params_trans3d_0_1_co_n();
40 SkfData params_trans3d_0_1_co_h();
41 SkfData params_trans3d_0_1_ni_h();
42 SkfData params_trans3d_0_1_c_fe();
43 SkfData params_trans3d_0_1_c_co();
44 SkfData params_trans3d_0_1_n_ni();
45 SkfData params_trans3d_0_1_c_ni();
46 SkfData params_trans3d_0_1_co_c();
47 SkfData params_trans3d_0_1_fe_c();
48 SkfData params_trans3d_0_1_c_sc();
49 SkfData params_trans3d_0_1_c_ti();
50 SkfData params_trans3d_0_1_ti_o();
51 SkfData params_trans3d_0_1_co_co();
52 SkfData params_trans3d_0_1_h_ni();
53 SkfData params_trans3d_0_1_h_ti();
54 SkfData params_trans3d_0_1_h_sc();
55 SkfData params_trans3d_0_1_o_sc();
56 SkfData params_trans3d_0_1_n_co();
57 SkfData params_trans3d_0_1_sc_sc();
58 SkfData params_trans3d_0_1_h_co();
59 SkfData params_trans3d_0_1_fe_fe();
60 SkfData params_trans3d_0_1_o_ti();
61 SkfData params_trans3d_0_1_n_fe();
62 SkfData params_trans3d_0_1_ti_ti();
63 SkfData params_trans3d_0_1_ni_ni();
64 SkfData params_trans3d_0_1_ni_c();
65 SkfData params_trans3d_0_1_n_ti();
66 SkfData params_trans3d_0_1_sc_n();
67 SkfData params_trans3d_0_1_ni_n();
68 SkfData params_trans3d_0_1_n_sc();
69 SkfData params_trans3d_0_1_ni_o();
70 SkfData params_trans3d_0_1_o_fe();
71 SkfData params_trans3d_0_1_h_fe();
72 SkfData params_trans3d_0_1_o_ni();
73 
74 // Spin constants
75 SkfSpinConstants params_trans3d_0_1_spin();
76 
77 } // namespace dftb
78 } // namespace Sparrow
79 } // namespace Scine
80 
81 #endif