scfuj module¶
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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 (-) –
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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 (-) –
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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 (-) –
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scfuj.
chkSpinCalc
(oneCalc, ID=None)[source]¶ Check whether an calculation is spin polarized or not.
Arguments:
–oneCalc : dictionary of a single calculation.
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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 (-) –
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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 (-) –
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scfuj.
projwfc
(oneCalc, ID=None, paw=False)[source]¶ Run projwfc on each calculation
Parameters: oneCalc -- dictionary of a single calculation (-) –
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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]¶
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scfuj.
transport_prep
(oneCalc, ID)[source]¶ sets up the environment do do scf->nscf->projwfc to get overlap for transport calcs