| /dports/science/qmcpack/qmcpack-3.11.0/src/Numerics/tests/ |
| H A D | test_gaussian_basis.cpp | 66 gc.addGaussian(0.15432897, 3.42525091);
67 gc.addGaussian(0.53532814, 0.62391373);
68 gc.addGaussian(0.44463454, 0.16885540);
100 gc.addGaussian(0.0381090, 9.4390000);
101 gc.addGaussian(0.2094800, 2.0020000);
102 gc.addGaussian(0.5085570, 0.5456000);
134 gc.addGaussian(1.0, 0.5500000);
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/ |
| H A D | ecpbasisset.cc | 74 shell.addGaussian(power, decay, contraction); in Load()
131 ECPGaussianPrimitive& ECPShell::addGaussian(Index power, double decay, in addGaussian() function in votca::xtp::ECPShell
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| H A D | basisset.cc | 196 shell.addGaussian(decay, contraction); in Load()
252 GaussianPrimitive& Shell::addGaussian(double decay, double contraction) { in addGaussian() function in votca::xtp::Shell
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| H A D | aobasis.cc | 99 aoshell.addGaussian(gaussian); in Fill()
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/ |
| H A D | ecpbasisset.cc | 74 shell.addGaussian(power, decay, contraction); in Load()
131 ECPGaussianPrimitive& ECPShell::addGaussian(Index power, double decay, in addGaussian() function in votca::xtp::ECPShell
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| H A D | basisset.cc | 196 shell.addGaussian(decay, contraction); in Load()
252 GaussianPrimitive& Shell::addGaussian(double decay, double contraction) { in addGaussian() function in votca::xtp::Shell
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| H A D | aobasis.cc | 97 aoshell.addGaussian(gaussian); in HealthyNodes()
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| /dports/science/qmcpack/qmcpack-3.11.0/src/Numerics/ |
| H A D | GaussianBasisSet.h | 193 void addGaussian(real_type c, real_type alpha);
230 addGaussian(c, alpha); in put()
235 void GaussianCombo<T>::addGaussian(real_type c, real_type alpha) in addGaussian() function
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/LCAO/ |
| H A D | RadialOrbitalSetBuilder.h | 135 void addGaussian(xmlNodePtr cur);
304 addGaussian(cur); in addRadialOrbital()
354 void RadialOrbitalSetBuilder<COT>::addGaussian(xmlNodePtr cur) in addGaussian() function
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| /dports/science/plumed/plumed2-2.7.2/src/bias/ |
| H A D | PBMetaD.cpp | 272 void addGaussian(unsigned iarg, const Gaussian&);
792 addGaussian(iarg, Gaussian(center,sigma,height,multivariate)); in readGaussians()
820 void PBMetaD::addGaussian(unsigned iarg, const Gaussian& hill) in addGaussian() function in PLMD::bias::PBMetaD
1069 addGaussian(i, newhill); in update()
1080 addGaussian(i, newhill); in update()
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| H A D | MetaD.cpp | 464 void addGaussian(const Gaussian&);
1352 addGaussian(Gaussian(center,sigma,height,multivariate)); in readGaussians()
1408 void MetaD::addGaussian(const Gaussian& hill) in addGaussian() function in PLMD::bias::MetaD
1775 addGaussian(newhill); in update()
1785 addGaussian(newhill); in update()
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/include/votca/xtp/ |
| H A D | aoshell.h | 142 void addGaussian(const GaussianPrimitive& gaussian) { in addGaussian() function
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| H A D | ecpbasisset.h | 62 ECPGaussianPrimitive& addGaussian(Index power, double decay,
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| H A D | basisset.h | 92 GaussianPrimitive& addGaussian(double decay, double contraction);
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/include/votca/xtp/ |
| H A D | aoshell.h | 142 void addGaussian(const GaussianPrimitive& gaussian) {
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| H A D | ecpbasisset.h | 62 ECPGaussianPrimitive& addGaussian(Index power, double decay,
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| H A D | basisset.h | 92 GaussianPrimitive& addGaussian(double decay, double contraction); in NS_IMPL_ISUPPORTS()
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| /dports/science/gabedit/GabeditSrc251_300720/src/MultiGrid/ |
| H A D | GridMG.h | 54 void addGaussian(GridMG* g, gdouble Z, gdouble x1, gdouble y1, gdouble z1, gdouble sigma);
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| H A D | GridMG.c | 225 void addGaussian(GridMG* g, gdouble Z, gdouble x1, gdouble y1, gdouble z1, gdouble sigma) in addGaussian() function
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