qmlearn.model package

Submodules

qmlearn.model.build module

qmlearn.model.model module

class qmlearn.model.model.MQMModel(mmodels=None, method='gamma', ncharge=None, nspin=1, occs=None, refqmmol=None, fragments=None, qmmodels=None, **kwargs)

Bases: qmlearn.model.model.QMModel

Attributes

fragments

method

model

qmmodels

refqmmol

Methods

convert_back
fit
get_block_vext
orth_orb
predict
predict_block
translate_input

property fragments

get_block_vext(qmmol, convert=True, **kwargs)

predict(x, method=None, convert=True, split=True, **kwargs)

predict_block(x=None, method=None, convert=True, **kwargs)

property qmmodels

translate_input(x, convert=True, **kwargs)

class qmlearn.model.model.QMModel(mmodels=None, method='gamma', ncharge=None, nspin=1, occs=None, refqmmol=None, **kwargs)

Bases: object

Attributes

method

model

refqmmol

Methods

convert_back
fit
orth_orb
predict
translate_input

convert_back(y, prop='gamma', qmmol=None, **kwargs)

fit(X, y, model=None, method=None)

property method

property model

orth_orb(s, orb)

predict(x, model=None, method=None, **kwargs)

property refqmmol

translate_input(x, **kwargs)

Module contents