scfuj module

scfuj.WanT_bands(oneCalc, ID=None, eShift=5.5, num_points=1000, cond_bands=True, compute_ham=False, proj_thr=0.9)[source]

Make input files for WanT bands calculation

Parameters:calc_copy -- dictionary of dictionaries of calculations (-) –
scfuj.WanT_dos(oneCalc, ID=None, eShift=5.0, temperature=None, energy_range=[-21.0, 21.0], boltzmann=True, k_grid=None, pdos=False, num_e=4001, cond_bands=True, fermi_surface=False, compute_ham=False, proj_thr=0.95)[source]

Make input files for WanT bands calculation

Parameters:calc_copy -- dictionary of dictionaries of calculations (-) –
scfuj.WanT_epsilon(oneCalc, ID=None, eShift=5.0, temperature=300.0, energy_range=[0.01, 8.01], ne=160, k_grid=None, compute_ham=False, proj_thr=0.95, proj_nbnd=None)[source]

Make input files for WanT bands calculation

Parameters:calc_copy -- dictionary of dictionaries of calculations (-) –
scfuj.acbn0(oneCalc, projCalcID, byAtom=False)[source]
scfuj.checkOscillation(ID, oneCalc, uThresh=0.001)[source]
scfuj.chkSpinCalc(oneCalc, ID=None)[source]

Check whether an calculation is spin polarized or not.

Arguments:

–oneCalc : dictionary of a single calculation.

scfuj.chk_species(elm)[source]
scfuj.evCurveMinimize(calcs, config=None, pThresh=10.0, final_minimization='vc-relax')[source]
scfuj.getU_frmACBN0out(oneCalc, ID, byAtom=False)[source]
scfuj.maketree(oneCalc, ID, paodir=None)[source]

Make the directoy tree and place in the input file there

Parameters:

calcs -- Dictionary of dictionaries of calculations (-) –

Keyword Arguments:
 
  • pseudodir -- path of pseudopotential files directory (-) –
  • paodir - path of pseudoatomic orbital basis set (-) –
scfuj.nscf_nosym_noinv(oneCalc, ID=None, kpFactor=1.5, unoccupied_states=False)[source]

Add the ncsf input to each subdir and update the master dictionary

Parameters:
  • calc_copy -- dictionary of one calculation (-) –
  • kpFactor -- multiplicative factor for kpoints from SCF to DOS (default (-) –
scfuj.projwfc(oneCalc, ID=None, paw=False)[source]

Run projwfc on each calculation

Parameters:oneCalc -- dictionary of a single calculation (-) –
scfuj.run(calcs, uThresh=0.001, nIters=20, mixing=0.7, kp_mult=1.5)[source]
scfuj.run_transport(__submitNodeName__, oneCalc, ID, run_scf=True, run_transport_prep=True, run_bands=False, epsilon=False, temperature=300, en_range=[0.05, 10.0], ne=1000, compute_ham=False, proj_thr=0.95, proj_sh=5.5, proj_nbnd=True)[source]
scfuj.scfprep(calcs, paodir=None)[source]
scfuj.tb_prep(oneCalc, ID)[source]
scfuj.transport_prep(oneCalc, ID)[source]

sets up the environment do do scf->nscf->projwfc to get overlap for transport calcs

scfuj.updateUvals(oneCalc, Uvals, ID=None)[source]

Modify scf input file to do a lda+u calculation.

Parameters:
  • oneCalc -- Dictionary of one calculation (-) –
  • Uvals -- Dictionary of Uvals (-) –
scfuj.want_bands_prep(oneCalc, ID)[source]
scfuj.want_dos_prep(oneCalc, ID)[source]
scfuj.want_eff_mass_prep(oneCalc, ID)[source]
scfuj.want_epsilon_prep(oneCalc, ID, en_range=[0.5, 10.0], ne=95)[source]