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_BORG_0_1_PARAMETER_SET_H
12 #define INCLUDE_SPARROW_IMPLEMENTATIONS_DFTB_PARAMS_BORG_0_1_PARAMETER_SET_H
13 
15 
16 namespace Scine {
17 namespace Sparrow {
18 namespace dftb {
19 
25 ParameterSet params_borg_0_1(const std::vector<int>& elements = {});
26 
27 // NOTE: Atom-pair data generator fns
28 SkfData params_borg_0_1_h_b();
29 SkfData params_borg_0_1_b_b();
30 SkfData params_borg_0_1_b_h();
31 
32 } // namespace dftb
33 } // namespace Sparrow
34 } // namespace Scine
35 
36 #endif