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Public Member Functions |
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| HaAtomBasis (const HaString &NewBasName, const HaString &NewAtomType) |
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| HaAtomBasis (const HaString &NewBasName, HaAtom *aptr) |
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| HaAtomBasis (const HaAtomBasis &ref) |
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HaAtomBasis & | copy_from (const HaAtomBasis &ref) |
| | Copy content from a reference.
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int | SetForAtom (const char *BasName, HaAtom *aptr) |
| | Set Basis set on an atom.
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const char * | GetBasName () const |
| | Get Atomic Basis Name.
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bool | SetBasName (const HaString &name) |
| | Set Atomic Basis Name.
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bool | SetAtHost (HaAtom *new_phatm) |
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HaAtom * | GetAtHost () |
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const HaAtom * | GetAtHost () const |
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bool | SetFromGaussianInp (istream &is) |
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void | SaveGaussianInp (ostream &os) const |
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const HaString & | GetAtomType () const |
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bool | SetAtomType (const HaString &atype) |
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int | GetNBfunc () const |
| | return the number of Basis functions in that the AtomBasis
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int | GetNBfuncCart () const |
| | Compute the number basis functions if converted to Cartesian Basis Functions.
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bool | AddShell (GauShell &shl) |
| | Add Gaussian Shell to the Basis.
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void | clear () |
| | delete all class data
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void | clear_coef () |
| | delete Coef matricies
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void | SetPseudoPotName (const HaString &new_pot_name) |
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bool | SetPseudoPotFromName () |
| | Set PseudoPotential From DataBase using.
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void | SetPseudoPotPtr (const HaPseudoPot *new_ppot) |
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const HaPseudoPot * | GetPseudoPot () const |
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bool | IsSetPseudoPot () const |
| int | GetNumElectr () const |
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bool | operator== (const HaAtomBasis &rhs) const |
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bool | operator< (const HaAtomBasis &rhs) const |
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bool | Print_info (ostream &sout, const int level) const |
Public Attributes |
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vector< GauShell > | Shells |
| | list of Gaussian shells forming the basis
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Protected Attributes |
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HaAtom * | phatm |
| | Atom - Basis Set reside on.
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HaString | BasName |
| | atomic basis set name
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HaString | AtomType |
| | Atom Std Label.
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HaString | PseudoName |
| | name of the Pseudopotential associated with the basis
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const HaPseudoPot * | ppot |
| | Pointer to the Pseudo Potential class.
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Friends |
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class | HaQCMod |
