qimpy.dft.ions.Lowdin

class Lowdin(C)

Bases: object

Lowdin analysis and atomic manipulation of wavefunctions.

Parameters:

C (Wavefunction) –

__init__(C)

Prepare to analyze / manipulate wavefunction C.

Parameters:

C (Wavefunction) –

Return type:

None

Methods

__init__	Prepare to analyze / manipulate wavefunction C.
analyze	Calculate Lowdin charges and magnetizations (if spin_polarized).
remove_atomic_projections	Subtract best-fit atomic projections of wavefunctions.
restore_atomic_projections	Restore atomic projections with updated atomic orbitals.

Attributes

C	Wavefunction being analyzed / manipulated
psi	Atomic orbitals
psi_Opsi	Self-overlap of atomic orbitals
psi_OC	Overlap of atomic orbitals with current wavefunction C
coeff	Best-fit coefficents of C on psi used for dragging

analyze(f, spin_polarized)

Calculate Lowdin charges and magnetizations (if spin_polarized). Here, f are the occupation factors corresponding to wavefunctions C.

Parameters:

• f (Tensor) –

• spin_polarized (bool) –

Return type:

LowdinResults

remove_atomic_projections()

Subtract best-fit atomic projections of wavefunctions.

Return type:

None

restore_atomic_projections(delta_positions)

Restore atomic projections with updated atomic orbitals.

Parameters:

delta_positions (Tensor) –

Return type:

None

C: Wavefunction

Wavefunction being analyzed / manipulated

coeff: Tensor | None

Best-fit coefficents of C on psi used for dragging

psi: Wavefunction

Atomic orbitals

psi_OC: Tensor

Overlap of atomic orbitals with current wavefunction C

psi_Opsi: Tensor

Self-overlap of atomic orbitals