schrodinger.application.jaguar.basis module¶
Utility functions for dealing with Jaguar basis sets
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class
schrodinger.application.jaguar.basis.
BasisSet
¶ Bases:
schrodinger.application.jaguar.basis.BasisSet
A Pythonic wrapper for basis set information.
Variables: - name (str) – The name of the basis set
- backup (str) – The basis set used for non-effective-core-potential atoms
- nstar (int) – The availability of polarization functions
- nplus (int) – The availability of diffuse functions
- is_ecp (bool) – Does this basis set use effective core potentials on heavy atoms?
- is_ps (bool) – Is this basis set pseudospectral?
- numd (int) – The number of d functions
- numf (int) – The number of f functions
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static
__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().
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__add__
¶ Return self+value.
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__class__
¶ alias of
builtins.type
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__contains__
¶ Return key in self.
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__delattr__
¶ Implement delattr(self, name).
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__dict__
= mappingproxy({'__module__': 'schrodinger.application.jaguar.basis', '__doc__': '\n A Pythonic wrapper for basis set information.\n\n :ivar name: The name of the basis set\n :vartype name: str\n\n :ivar backup: The basis set used for non-effective-core-potential atoms\n :vartype backup: str\n\n :ivar nstar: The availability of polarization functions\n :vartype nstar: int\n\n :ivar nplus: The availability of diffuse functions\n :vartype nplus: int\n\n :ivar is_ecp: Does this basis set use effective core potentials on heavy\n atoms?\n :vartype is_ecp: bool\n\n :ivar is_ps: Is this basis set pseudospectral?\n :vartype is_ps: bool\n\n :ivar numd: The number of d functions\n :vartype numd: int\n\n :ivar numf: The number of f functions\n :vartype numf: int\n ', '__new__': <staticmethod object>, '__dict__': <attribute '__dict__' of 'BasisSet' objects>})¶
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__dir__
() → list¶ default dir() implementation
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__eq__
¶ Return self==value.
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__format__
()¶ default object formatter
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__ge__
¶ Return self>=value.
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__getattribute__
¶ Return getattr(self, name).
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__getitem__
¶ Return self[key].
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__getnewargs__
()¶ Return self as a plain tuple. Used by copy and pickle.
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__gt__
¶ Return self>value.
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__hash__
¶ Return hash(self).
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__init__
¶ Initialize self. See help(type(self)) for accurate signature.
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__init_subclass__
()¶ This method is called when a class is subclassed.
The default implementation does nothing. It may be overridden to extend subclasses.
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__iter__
¶ Implement iter(self).
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__le__
¶ Return self<=value.
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__len__
¶ Return len(self).
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__lt__
¶ Return self<value.
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__module__
= 'schrodinger.application.jaguar.basis'¶
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__mul__
¶ Return self*value.n
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__ne__
¶ Return self!=value.
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__reduce__
()¶ helper for pickle
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__reduce_ex__
()¶ helper for pickle
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__repr__
()¶ Return a nicely formatted representation string
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__rmul__
¶ Return self*value.
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__setattr__
¶ Implement setattr(self, name, value).
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__sizeof__
() → int¶ size of object in memory, in bytes
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__slots__
= ()¶
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__str__
¶ Return str(self).
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__subclasshook__
()¶ Abstract classes can override this to customize issubclass().
This is invoked early on by abc.ABCMeta.__subclasscheck__(). It should return True, False or NotImplemented. If it returns NotImplemented, the normal algorithm is used. Otherwise, it overrides the normal algorithm (and the outcome is cached).
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backup
¶ Alias for field number 1
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count
(value) → integer -- return number of occurrences of value¶
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index
(value[, start[, stop]]) → integer -- return first index of value.¶ Raises ValueError if the value is not present.
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is_ecp
¶ Alias for field number 4
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is_ps
¶ Alias for field number 5
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name
¶ Alias for field number 0
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nplus
¶ Alias for field number 3
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nstar
¶ Alias for field number 2
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numd
¶ Alias for field number 6
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numf
¶ Alias for field number 7
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schrodinger.application.jaguar.basis.
mmjag_function
(func)¶ A decorator that wraps functions with mmjag_initialize and mmjag_terminate.
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schrodinger.application.jaguar.basis.
get_basis
(*args, **kwargs)¶
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schrodinger.application.jaguar.basis.
get_basis_by_name
(*args, **kwargs)¶
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schrodinger.application.jaguar.basis.
get_bases
()¶ Get information about all basis set
Returns: An iterator for basis sets, where each basis set is returned as a BasisSet
objectReturn type: iter
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schrodinger.application.jaguar.basis.
default_basis
(*args, **kwargs)¶
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schrodinger.application.jaguar.basis.
num_functions
(*args, **kwargs)¶
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schrodinger.application.jaguar.basis.
num_functions_per_atom
(*args, **kwargs)¶
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schrodinger.application.jaguar.basis.
num_functions_all_atoms
(*args, **kwargs)¶
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schrodinger.application.jaguar.basis.
parse_basis
(basis)¶ Parse the given basis set name and determine that number of *’s and +’s.
Parameters: basis (str) – The full basis set name Returns: A tuple of - The basis set name with the *’s and +’s stripped (str) - The polarization function count (i.e. the number of *’s) (int) - The diffuse function count (i.e. the number of +’s) (int) Return type: tuple