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_MIO_0_1_PARAMETER_SET_H
12 #define INCLUDE_SPARROW_IMPLEMENTATIONS_DFTB_PARAMS_MIO_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_mio_0_1(const std::vector<int>& elements = {});
26 
27 // NOTE: Atom-pair data generator fns
28 SkfData params_mio_0_1_n_h();
29 SkfData params_mio_0_1_n_s();
30 SkfData params_mio_0_1_n_c();
31 SkfData params_mio_0_1_o_s();
32 SkfData params_mio_0_1_s_o();
33 SkfData params_mio_0_1_h_n();
34 SkfData params_mio_0_1_c_c();
35 SkfData params_mio_0_1_s_c();
36 SkfData params_mio_0_1_h_h();
37 SkfData params_mio_0_1_n_n();
38 SkfData params_mio_0_1_o_h();
39 SkfData params_mio_0_1_c_n();
40 SkfData params_mio_0_1_h_s();
41 SkfData params_mio_0_1_c_o();
42 SkfData params_mio_0_1_s_s();
43 SkfData params_mio_0_1_o_n();
44 SkfData params_mio_0_1_h_o();
45 SkfData params_mio_0_1_o_c();
46 SkfData params_mio_0_1_s_n();
47 SkfData params_mio_0_1_c_s();
48 SkfData params_mio_0_1_h_c();
49 SkfData params_mio_0_1_s_h();
50 SkfData params_mio_0_1_n_o();
51 SkfData params_mio_0_1_o_o();
52 SkfData params_mio_0_1_c_h();
53 
54 } // namespace dftb
55 } // namespace Sparrow
56 } // namespace Scine
57 
58 #endif