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 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.