Class Numerical_Orbital¶
Defined in File ORB_atomic.h
Class Documentation¶
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class Numerical_Orbital¶
CLASS Num_Orbital
Note : contain information about atoms
Feature : set and store information about atoms
Public Functions
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Numerical_Orbital()¶
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~Numerical_Orbital()¶
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inline const int &getLmax() const¶
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inline const double &getRcut() const¶
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inline const int &getType() const¶
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inline const int &getTotal_nchi() const¶
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inline const int &getNchi(const int l) const¶
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inline const string &getLabel() const¶
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inline const Numerical_Orbital_Lm &PhiLN(const int &L, const int &N) const¶
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void set_orbital_info(const int &type_in, const string &label_in, const int &lmax_in, const int *nchi_in, const int &total_nchi)¶
set information about Numerical Orbital
Public Static Functions
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static inline double &get_distance()¶
about the distance between two atoms.
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static inline double getX()¶
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static inline double getY()¶
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static inline double getZ()¶
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static inline Vector3<double> &getR1()¶
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static inline Vector3<double> &getR2()¶
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static inline Vector3<double> &getdR()¶
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static inline void set_position(const Vector3<double> R1_in, const Vector3<double> R2_in)¶
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Numerical_Orbital()¶