forte2.orbitals.converters

Module Contents

forte2.orbitals.converters.convert_coeff_spatial_to_spinor(C, complex=True)

Convert spatial orbital MO coefficients to spinor(bital) MO coefficients

Parameters:

Clist of NDArray

The MO coefficients in spatial orbital basis.

complexbool, optional, default=True

Whether to cast to complex dtype.

Returns:

list of NDArray

The MO coefficients in spinor(bital) basis.

forte2.orbitals.converters.list_spatial_to_spinor(lst)

Convert a list of spatial orbital objects to a list of spinor orbital objects by either duplicating each element (RHF/ROHF case) or interleaving two lists (UHF case).

Parameters:

lstlist of list of objects

A list of lists of spatial orbital objects. The outer list is over spin (length 1 for RHF/ROHF, length 2 for UHF), and the inner lists are over nmos.

Returns:

list[list]

A list of spinor orbital objects.

class forte2.orbitals.converters.SpinorUpcaster

Bases: forte2.base_classes.mixins.MOsMixin, forte2.base_classes.mixins.SystemMixin

A converter class to convert a spatial-orbital-based method to a spinor-based method by converting the MO coefficients to spinor basis and updating the system object.

Parameters:

x2c_type_overridestr | None, optional

The type of X2C Hamiltonian to use. Must be either ‘so’ (spin-orbit) or ‘sf’ (spin-free). If provided, System.x2c_type will be overwritten by this value. If None, the X2C type will be determined by the System object.

snso_type_overridestr | None, optional

The type of SNSO correction to use. Must be one of ‘boettger’, ‘dc’, ‘dcb’, or ‘row-dependent’. If provided, System.snso_type will be overwritten by this value. If None, the SNSO type will be determined by the System object.

apply_random_phasebool, optional, default=False

Whether to apply a random phase to the MO coefficients after conversion. This can be useful for testing the robustness of downstream methods to the choice of MO phases.

rngnp.random.Generator or int, optional, default=np.random.default_rng()

The random number generator to use for generating the random phase. Can be an instance of np.random.Generator or an integer seed.

x2c_type_override: str | None = None

snso_type_override: str | None = None

apply_random_phase: bool = False

rng: numpy.random.Generator | int

executed: bool = False

run()