jarvis.io.wannier.outputs
¶
Class for reading wannier outouts.
Such as wannier90.wout and wannier90_hr.dat
Module Contents¶
Classes¶
Construct WannierHamltonian object. |
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Construct wannier90.out related object. |
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Construct wannier90.eig related object. |
Functions¶
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Get semi core states from formula dict. |
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Get spdf orbitals. |
- jarvis.io.wannier.outputs.get_projectors_for_formula(semi_core_states=None, formula_dict={'Bi': 2, 'Se': 3})[source]¶
Get semi core states from formula dict.
- jarvis.io.wannier.outputs.get_orbitals(projection_info=[['Bi', 2, ['s', 'p']], ['Se', 3, ['s', 'p']]], desired_orbitals=[['Bi', 'p']], soc=True, ncells=1, supercell=[1, 1, 6], surfaceonly=False)[source]¶
Get spdf orbitals.
- class jarvis.io.wannier.outputs.WannierHam(filename='wannier90_hr.dat', nwan=None, nr=None, sym_r=None, H_int=None, H_val=None, H=None, HR=None)[source]¶
Bases:
object
Construct WannierHamltonian object.
- find_nodes(num_occ=8, origin=[-0.5, -0.5, -0.5], k1=[1, 0, 0], k2=[0, 1, 0], k3=[0, 0, 1], nk1=10, nk2=10, nk3=10, sig=[0.01, 0.02, 0.05, 0.1, 0.2, 0.3], thresh=-10, node_tol=0.001, use_min=True)[source]¶
Find nodes, Dirac, Wyel points.
- chern_number_simple(nocc=8, k1=[0, 0, 0], k2=[0, 0, 0], nk1=20, nk2=20, Kmat=None, usemod=True)[source]¶
Calculate Chern number.
- band_structure_eigs(kpath=None, proj=None, efermi=0.0)[source]¶
Get eigenvalues for band eigenvalues.
- get_bandstructure_plot(atoms=None, efermi=0.0, filename='bs.png', yrange=[-4, 4])[source]¶
Get bandstructure plot..
- compare_dft_wann(vasprun_path='', energy_tol=0.75, plot=True, kp_labels_points=[], kp_labels=[], filename='compare.png')[source]¶
Compare DFT and Wannier bands to check accuracy.