OpenMD 3.0
Molecular Dynamics in the Open
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ChebyshevT.cpp
1/*
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32 * research, please cite the appropriate papers when you publish your
33 * work. Good starting points are:
34 *
35 * [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
36 * [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
37 * [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
38 * [4] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
39 * [5] Kuang & Gezelter, Mol. Phys., 110, 691-701 (2012).
40 * [6] Lamichhane, Gezelter & Newman, J. Chem. Phys. 141, 134109 (2014).
41 * [7] Lamichhane, Newman & Gezelter, J. Chem. Phys. 141, 134110 (2014).
42 * [8] Bhattarai, Newman & Gezelter, Phys. Rev. B 99, 094106 (2019).
43 */
44
45#include "math/ChebyshevT.hpp"
46
47namespace OpenMD {
48 ChebyshevT::ChebyshevT(int maxPower) : maxPower_(maxPower) {
49 assert(maxPower >= 0);
50 GeneratePolynomials(maxPower_);
51 }
52
53 void ChebyshevT::GeneratePolynomials(int maxPower) {
54 GenerateFirstTwoTerms();
55
57 twoX.setCoefficient(1, 2.0);
58
59 // recursive generate the high order term of Chebyshev Polynomials
60 // Cn+1(x) = Cn(x) * 2x - Cn-1(x)
61 for (int i = 2; i <= maxPower; ++i) {
63
64 cn = polyList_[i - 1] * twoX - polyList_[i - 2];
65 polyList_.push_back(cn);
66 }
67 }
68
69 void ChebyshevT::GenerateFirstTwoTerms() {
71 t0.setCoefficient(0, 1.0);
72 polyList_.push_back(t0);
73
75 t1.setCoefficient(1, 1.0);
76 polyList_.push_back(t1);
77 }
78
79} // namespace OpenMD
void setCoefficient(int exponent, const Real &coefficient)
Set the coefficent of the specified exponent, if the coefficient is already there,...
This basic Periodic Table class was originally taken from the data.cpp file in OpenBabel.