excgrid 0.1.0
Grid + XC-kernel + D3 library
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kernels.hpp
1#pragma once
2
3#include "excgrid/kernel.hpp"
4
5namespace excgrid {
6
20
26XcKernelValue SlaterExchange(double rhoA, double rhoB);
27
33XcKernelValue Vwn5Correlation(double rhoA, double rhoB);
34
41XcKernelValue Vwn3Correlation(double rhoA, double rhoB);
42
48XcKernelValue Pw92Correlation(double rhoA, double rhoB);
49
58XcKernelValue Becke88Exchange(
59 double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb);
60
69XcKernelValue Pw91Exchange(
70 double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb);
71
80XcKernelValue PbeExchange(double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb);
81
90XcKernelValue RevPbeExchange(
91 double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb);
92
101XcKernelValue RpbeExchange(
102 double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb);
103
112XcKernelValue MPw91Exchange(
113 double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb);
114
123XcKernelValue PbeSolExchange(
124 double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb);
125
134XcKernelValue LypCorrelation(
135 double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb);
136
145XcKernelValue PbeCorrelation(
146 double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb);
147
156XcKernelValue Pw91Correlation(
157 double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb);
158
167XcKernelValue P86Correlation(
168 double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb);
169
170} // namespace excgrid
excgrid::PbeCorrelation
XcKernelValue PbeCorrelation(double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb)
excgrid::RevPbeExchange
XcKernelValue RevPbeExchange(double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb)
excgrid::SlaterExchange
XcKernelValue SlaterExchange(double rhoA, double rhoB)
excgrid::Pw91Exchange
XcKernelValue Pw91Exchange(double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb)
excgrid::Becke88Exchange
XcKernelValue Becke88Exchange(double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb)
excgrid::P86Correlation
XcKernelValue P86Correlation(double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb)
excgrid::LypCorrelation
XcKernelValue LypCorrelation(double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb)
excgrid::PbeSolExchange
XcKernelValue PbeSolExchange(double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb)
excgrid::RpbeExchange
XcKernelValue RpbeExchange(double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb)
excgrid::Pw92Correlation
XcKernelValue Pw92Correlation(double rhoA, double rhoB)
excgrid::Vwn3Correlation
XcKernelValue Vwn3Correlation(double rhoA, double rhoB)
excgrid::Vwn5Correlation
XcKernelValue Vwn5Correlation(double rhoA, double rhoB)
excgrid::MPw91Exchange
XcKernelValue MPw91Exchange(double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb)
excgrid::PbeExchange
XcKernelValue PbeExchange(double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb)
excgrid::Pw91Correlation
XcKernelValue Pw91Correlation(double rhoA, double rhoB, double sigmaAa, double sigmaAb, double sigmaBb)
excgrid::XcKernelValue
Definition kernel.hpp:24