Package schrodinger :: Package application :: Package jaguar :: Module basis :: Class BasisSet

Class BasisSet

object --+        
         |        
     tuple --+    
             |    
     _BasisSet --+
                 |
                BasisSet

A Pythonic wrapper for basis set information.

Instance Methods

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Inherited from _BasisSet: __getnewargs__, __getstate__, __repr__

Inherited from _BasisSet (private): _asdict, _replace

Inherited from tuple: __add__, __contains__, __eq__, __ge__, __getattribute__, __getitem__, __getslice__, __gt__, __hash__, __iter__, __le__, __len__, __lt__, __mul__, __ne__, __rmul__, count, index

Inherited from object: __delattr__, __format__, __init__, __reduce__, __reduce_ex__, __setattr__, __sizeof__, __str__, __subclasshook__

Class Methods

[hide private]

Inherited from _BasisSet (private): _make

Static Methods

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a new object with type S, a subtype of T

__new__(cls, name, backup, nstar, nplus, is_ecp, is_ps, numd, numf)
Create a BasisSet object using the return values from mm.mmjag_basis_get().

Class Variables

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Inherited from _BasisSet (private): _fields

Instance Variables

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str

backup
The basis set used for non-effective-core-potential atoms

bool

is_ecp
Does this basis set use effective core potentials on heavy atoms?

bool

is_ps
Is this basis set pseudospectral?

str

name
The name of the basis set

int

nplus
The availability of diffuse functions

int

nstar
The availability of polarization functions

int

numd
The number of d functions

int

numf
The number of f functions

Properties

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Inherited from object: __class__

Method Details

[hide private]

new(cls, name, backup, nstar, nplus, is_ecp, is_ps, numd, numf)
Static Method

Create a BasisSet object using the return values from mm.mmjag_basis_get().

Returns: a new object with type S, a subtype of T
Overrides: object.__new__

Class BasisSet

__new__(cls, name, backup, nstar, nplus, is_ecp, is_ps, numd, numf) Static Method

new(cls, name, backup, nstar, nplus, is_ecp, is_ps, numd, numf)
Static Method