#include <corepotential.h>
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| CoreOrbital () |
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| CoreOrbital (int type, const std::vector< double > &coeff, const std::vector< double > &expnt, double Bc) |
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double | eval (int m, double rsq, double x, double y, double z) const |
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double | eval_derivative (int m, int axis, double xi, double rsq, double x, double y, double z) const |
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double | eval_radial (double rsq) const |
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double | eval_radial_derivative (double rsq, double xi) const |
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double | eval_spherical_harmonics (int m, double x, double y, double z, double &dp, int axis) const |
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template<typename Archive > |
void | serialize (Archive &ar) |
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◆ CoreOrbital() [1/2]
madness::CoreOrbital::CoreOrbital |
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inline |
◆ CoreOrbital() [2/2]
madness::CoreOrbital::CoreOrbital |
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int |
type, |
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const std::vector< double > & |
coeff, |
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const std::vector< double > & |
expnt, |
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double |
Bc |
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inline |
◆ eval()
double madness::CoreOrbital::eval |
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int |
m, |
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double |
rsq, |
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double |
x, |
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double |
y, |
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double |
z |
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◆ eval_derivative()
double madness::CoreOrbital::eval_derivative |
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int |
m, |
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int |
axis, |
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double |
xi, |
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double |
rsq, |
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double |
x, |
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double |
y, |
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double |
z |
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◆ eval_radial()
double madness::CoreOrbital::eval_radial |
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double |
rsq | ) |
const |
◆ eval_radial_derivative()
double madness::CoreOrbital::eval_radial_derivative |
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double |
rsq, |
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double |
xi |
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◆ eval_spherical_harmonics()
double madness::CoreOrbital::eval_spherical_harmonics |
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int |
m, |
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double |
x, |
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double |
y, |
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double |
z, |
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double & |
dp, |
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int |
axis = 0 |
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◆ serialize()
template<typename Archive >
void madness::CoreOrbital::serialize |
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Archive & |
ar | ) |
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inline |
◆ Bc
double madness::CoreOrbital::Bc |
◆ coeff
vector<double> madness::CoreOrbital::coeff |
◆ expnt
vector<double> madness::CoreOrbital::expnt |
◆ rsqmax
double madness::CoreOrbital::rsqmax |
◆ type
int madness::CoreOrbital::type |
The documentation for this struct was generated from the following files: