pytc.scf.TCSCF

class pytc.scf.TCSCF(*args, **kwargs)

Bases: RHF

Transcorrelated Self-Consistent Field (TC-SCF) solver. Inherits from PySCF’s RHF class to leverage standard integral engines. Adds TC effective potentials to H_core and V_eff.

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().
_get_init_occ	Get initial occupation numbers.
eig	Solver for generalized eigenvalue problem F C = S C e.
get_grad	Gradient of the objective function.
get_hcore	Get core Hamiltonian including 1-body TC corrections.
get_veff	Get effective potential including 2-body and 3-body TC corrections.
isdf	Enable ISDF approximation.

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

isdf(n_rank=None)

Enable ISDF approximation.

get_hcore(mol=None)

Get core Hamiltonian including 1-body TC corrections.

get_veff(mol=None, dm=None, dm_last=0, vhf_last=0, hermi=1)

Get effective potential including 2-body and 3-body TC corrections.

eig(h, s, **kwargs)

Solver for generalized eigenvalue problem F C = S C e. Overridden to handle non-Hermitian F and orthonormalize orbitals.

Newer pyscf passes extra kwargs (e.g. x=x_orth); accept and ignore them.

get_grad(mo_coeff, mo_occ, fock=None)

Gradient of the objective function. For non-Hermitian/TC-SCF, this might need adjustment, but for now we rely on the default which checks [F, P].