schrodinger.application.jaguar.basis module

Utility functions for dealing with Jaguar basis sets

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

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().

__add__

Return self+value.

__class__

alias of builtins.type

__contains__

Return key in self.

__delattr__

Implement delattr(self, name).

__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>})

__dir__() → list

default dir() implementation

__eq__

Return self==value.

__format__()

default object formatter

__ge__

Return self>=value.

__getattribute__

Return getattr(self, name).

__getitem__

Return self[key].

__getnewargs__()

Return self as a plain tuple. Used by copy and pickle.

__gt__

Return self>value.

__hash__

Return hash(self).

__init__

Initialize self. See help(type(self)) for accurate signature.

__init_subclass__()

This method is called when a class is subclassed.

The default implementation does nothing. It may be overridden to extend subclasses.

__iter__

Implement iter(self).

__le__

Return self<=value.

__len__

Return len(self).

__lt__

Return self<value.

__module__ = 'schrodinger.application.jaguar.basis'

__mul__

Return self*value.n

__ne__

Return self!=value.

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__()

Return a nicely formatted representation string

__rmul__

Return self*value.

__setattr__

Implement setattr(self, name, value).

__sizeof__() → int

size of object in memory, in bytes

__slots__ = ()

__str__

Return str(self).

__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).

backup

Alias for field number 1

count(value) → integer -- return number of occurrences of value

index(value[, start[, stop]]) → integer -- return first index of value.

Raises ValueError if the value is not present.

is_ecp

Alias for field number 4

is_ps

Alias for field number 5

name

Alias for field number 0

nplus

Alias for field number 3

nstar

Alias for field number 2

numd

Alias for field number 6

numf

Alias for field number 7

schrodinger.application.jaguar.basis.mmjag_function(func)

A decorator that wraps functions with mmjag_initialize and mmjag_terminate.

schrodinger.application.jaguar.basis.get_basis(*args, **kwargs)

schrodinger.application.jaguar.basis.get_basis_by_name(*args, **kwargs)

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 object Return type:iter

schrodinger.application.jaguar.basis.default_basis(*args, **kwargs)

schrodinger.application.jaguar.basis.num_functions(*args, **kwargs)

schrodinger.application.jaguar.basis.num_functions_per_atom(*args, **kwargs)

schrodinger.application.jaguar.basis.num_functions_all_atoms(*args, **kwargs)

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