5.21.1. 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)

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

callback(scf, step)	Callback function that will get called every SCF iteration.
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.
pot_params	Potential parameters.
pot_params_defaults	Get the default potential parameters.
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.