pytc.solver.xtc_ccsd.RCCSD¶

class pytc.solver.xtc_ccsd.RCCSD(*args, **kwargs)[source]¶

Bases: RCCSD

Restricted CCSD with ISDF-XTC integrals.

Methods

`__call__`	Call self as a function.
`__contains__`
`__delattr__`	Implement delattr(self, name).
`__dir__`	Default dir() implementation.
`__eq__`	Return self==value.
`__format__`	Default object formatter.
`__ge__`	Return self>=value.
`__getattr__`
`__getattribute__`	Return getattr(self, name).
`__getitem__`
`__getstate__`	Helper for pickle.
`__gt__`	Return self>value.
`__hash__`	Return hash(self).
`__init__`
`__init_subclass__`	This method is called when a class is subclassed.
`__iter__`
`__le__`	Return self<=value.
`__len__`
`__lt__`	Return self<value.
`__mro_entries__`
`__ne__`	Return self!=value.
`__new__`
`__reduce__`	Helper for pickle.
`__reduce_ex__`	Helper for pickle.
`__repr__`	Return repr(self).
`__setattr__`	Implement setattr(self, name, value).
`__sizeof__`	Size of object in memory, in bytes.
`__str__`	Return str(self).
`__subclasshook__`	Abstract classes can override this to customize issubclass().
`_finalize`
`ao2mo`
`ccsd`
`density_fit`	Update local RCCSD object to use density fitting for standard Coulomb integrals and/or ISDF for XTC integrals.
`energy`
`energy_tot`
`get_e_hf`
`update_amps`

Attributes

`__annotations__`
`__dict__`
`__display_name__`
`__doc__`
`__module__`
`__name__`
`__orig_bases__`
`__sphinx_decorator_args__`
`__sphinx_empty_attrs__`
`__sphinx_mock__`
`__weakref__`	list of weak references to the object
`e_tot`

density_fit(auxbasis=None, with_df=None, n_rank_xtc=None, with_isdf_xtc=None, **kwargs)[source]¶

Update local RCCSD object to use density fitting for standard Coulomb integrals and/or ISDF for XTC integrals.

Parameters:

auxbasis (str) – Auxiliary basis for standard Coulomb DF.
with_df (pyscf.df.DF) – Existing DF object for standard integrals.
n_rank_xtc (int) – Rank for ISDF-XTC decomposition. used if with_isdf_xtc is None.
with_isdf_xtc (ISDFXTC) – Existing ISDF-XTC object to use.
**kwargs – Additional arguments for ISDFXTC conversion (e.g., save_path) if creating new ISDFXTC.

Returns:

A new RCCSD object with DF enabled.