5.20.1. scf.RSCF

class eminus.scf.RSCF(atoms, xc='lda,vwn', pot='gth', guess='random', etol=1e-7, gradtol=None, sic=False, disp=False, opt=None, verbose=None)[source]

SCF class for spin-paired systems.

Inherited from eminus.scf.SCF.

In difference to the SCF class, this class will not build the original Atoms object, only the one attributed to the class. Customized fillings could be overwritten when using this class.

Methods

clear()

Initialize or clear intermediate results.

converge_bands(**kwargs)

Converge occupied bands after an SCF calculation.

converge_empty_bands([Nempty])

Converge unoccupied bands after converging occ.

kernel(**kwargs)

Run the self-consistent field (SCF) calculation.

recenter([center])

Recenter the system inside the cell.

run(**kwargs)

Run the self-consistent field (SCF) calculation.

view(*args, **kwargs)

Unified display function.

write(filename, *args, **kwargs)

Unified file writer function.

Attributes

atoms

Atoms object.

guess

Initial wave functions guess.

kpts

Pass-through to the KPoints object of the Atoms object.

opt

Minimization methods.

pot

Used potential.

psp

Pseudopotential path.

symmetric

Determines if the initial guess is the same for both spin channels.

verbose

Verbosity level.

xc

Exchange-correlation functional.

xc_params

Exchange-correlation functional parameters.

xc_params_defaults

Get the default exchange-correlation functional parameters.

xc_type

Determines the exchange-correlation family.

etol

Total energy convergence tolerance.

gradtol

Gradient norm convergence tolerance.

sic

Enables the SIC energy calculation.

disp

Enables the dispersion correction calculation.

smear_update

Steps after the smeared occupations are recalculated.

energies

Energy object holding energy contributions.

is_converged

Determines the SCF object convergence.

W

Unconstrained wave functions.

property atoms

Atoms object.