pytc.fno.FNOResult¶

class pytc.fno.FNOResult(mf, mo_coeff, mo_occ, mo_energy, nocc, n_keep, nvir_full, no_occ, kept_mask, extras=<factory>)[source]¶

Bases: object

Outcome of an MP2-natural-orbital truncation.

Parameters:

mf (object)
mo_coeff (numpy.ndarray)
mo_occ (numpy.ndarray)
mo_energy (numpy.ndarray)
nocc (int)
n_keep (int)
nvir_full (int)
no_occ (numpy.ndarray)
kept_mask (numpy.ndarray)
extras (dict)

mf¶

shallow copy of the input mean-field with mo_coeff / mo_occ / mo_energy replaced by the truncated natural-orbital set. Drop-in for ISDFXTC.from_pyscf and solver.xtc_ccsd.RCCSD.

Type:: object

mo_coeff¶

(n_ao, nocc + n_keep) truncated MO coefficients [occupied | kept-semicanonical-virtuals].

Type:: numpy.ndarray

mo_occ¶

(nocc + n_keep,) occupation numbers (occupieds keep their input occupations; kept virtuals are 0).

Type:: numpy.ndarray

mo_energy¶

(nocc + n_keep,) orbital energies in the semicanonical basis (occupieds untouched; kept virtuals are the eigenvalues of the in-block Fock).

Type:: numpy.ndarray

nocc¶

number of occupied orbitals (read from mf.mo_occ).

Type:: int

n_keep¶

number of virtuals retained.

Type:: int

nvir_full¶

number of virtuals in the full MO space.

Type:: int

no_occ¶

MP2 natural-orbital occupations of all virtuals, sorted most-important-first (descending). Use this to pick occ_threshold values when scanning.

Type:: numpy.ndarray

kept_mask¶

boolean mask of length nvir_full over the descending-occupation virtual NOs, True for retained.

Type:: numpy.ndarray

Methods

`__delattr__`	Implement delattr(self, name).
`__dir__`	Default dir() implementation.
`__eq__`	Return self==value.
`__format__`	Default object formatter.
`__ge__`	Return self>=value.
`__getattribute__`	Return getattr(self, name).
`__getstate__`	Helper for pickle.
`__gt__`	Return self>value.
`__init__`
`__init_subclass__`	This method is called when a class is subclassed.
`__le__`	Return self<=value.
`__lt__`	Return self<value.
`__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().

Attributes

`__annotations__`
`__dataclass_fields__`
`__dataclass_params__`
`__dict__`
`__doc__`
`__hash__`
`__match_args__`
`__module__`
`__weakref__`	list of weak references to the object
`mf`
`mo_coeff`
`mo_occ`
`mo_energy`
`nocc`
`n_keep`
`nvir_full`
`no_occ`
`kept_mask`
`extras`

mf: object¶

mo_coeff: numpy.ndarray¶

mo_occ: numpy.ndarray¶

mo_energy: numpy.ndarray¶

nocc: int¶

n_keep: int¶

nvir_full: int¶

no_occ: numpy.ndarray¶

kept_mask: numpy.ndarray¶

extras: dict¶