#include <center2_orb-orb22.h>
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| Orb22 (const Numerical_Orbital_Lm &nA1_in, const Numerical_Orbital_Lm &nA2_in, const Numerical_Orbital_Lm &nB1_in, const Numerical_Orbital_Lm &nB2_in, const ModuleBase::Sph_Bessel_Recursive::D2 *psb, const ORB_gaunt_table &MGT_in) |
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void | init_radial_table () |
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void | init_radial_table (const std::set< size_t > &radials) |
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double | cal_overlap (const ModuleBase::Vector3< double > &RA, const ModuleBase::Vector3< double > &RB, const int &mA1, const int &mA2, const int &mB1, const int &mB2) const |
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ModuleBase::Vector3< double > | cal_grad_overlap (const ModuleBase::Vector3< double > &RA, const ModuleBase::Vector3< double > &RB, const int &mA1, const int &mA2, const int &mB1, const int &mB2) const |
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◆ Orb22()
◆ cal_grad_overlap()
◆ cal_overlap()
double Center2_Orb::Orb22::cal_overlap |
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const ModuleBase::Vector3< double > & |
RA, |
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const ModuleBase::Vector3< double > & |
RB, |
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const int & |
mA1, |
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const int & |
mA2, |
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const int & |
mB1, |
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const int & |
mB2 |
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) |
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◆ init_radial_table() [1/2]
void Center2_Orb::Orb22::init_radial_table |
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◆ init_radial_table() [2/2]
void Center2_Orb::Orb22::init_radial_table |
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const std::set< size_t > & |
radials | ) |
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◆ MGT
◆ nA1
◆ nA2
◆ nB
◆ nB1
◆ nB2
◆ orb21s
◆ psb_
The documentation for this class was generated from the following files: