jarvis.io.wannier package

Submodules

jarvis.io.wannier.inputs module

Class for writing Wannier90 input files.

class jarvis.io.wannier.inputs.Wannier90win(struct='', dis_num_iter=100, kmesh_tol=1e-09, dis_mix_ratio=0.5, num_iter=100, num_print_cycles=50, frozen_tol=2, efermi=None, soc=True, semi_core_states=None)

Bases: object

Class for writing wannier90.win.

classmethod from_dict(d={})

Convert class from a dictionary.

to_dict()

Convert to a dictionary.

write_hr_win(hr_tag='hr_plot', prev_win='wannier90.win', hr='hr_wannier.win', nbands=18, soc='')

Write hr_plot or write_hr as .true.

write_win(name='win.input')

Write .win file.

jarvis.io.wannier.outputs module

Class for reading wannier outouts.

Such as wannier90.wout and wannier90_hr.dat

class jarvis.io.wannier.outputs.Wannier90eig(weig_path='wannier90.eig')

Bases: object

Construct wannier90.eig related object.

give_wannier_eigs()

Get wannier eigs.

neigs()

Get wannier eigs.

nk()

Get wannier eigs.

class jarvis.io.wannier.outputs.Wannier90wout(wout_path='wannier90.wout')

Bases: object

Construct wannier90.out related object.

give_wannier_centers()

Get wannier charge centers.

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)

Bases: object

Construct WannierHamltonian object.

band_structure_eigs(kpath=None, proj=None, efermi=0.0)

Get eigenvalues for band eigenvalues.

chern_number_simple(nocc=8, k1=[0, 0, 0], k2=[0, 0, 0], nk1=20, nk2=20, Kmat=None, usemod=True)

Calculate Chern number.

compare_dft_wann(vasprun_path='', energy_tol=0.75, plot=True, kp_labels_points=[], kp_labels=[], filename='compare.png')

Compare DFT and Wannier bands to check accuracy.

dos(kpoints=[], proj=None, efermi=0.0, xrange=None, nenergy=100, sig=0.02, pdf='dos.pdf', show=True)

Get density of states.

fermi_surf_2d(fermi=7.8163, origin=array([-1., -1., 0.]), k1=array([4., 0., 0.]), k2=array([0., 4., 0.]), nk1=50, nk2=50, sig=0.3)

Generate 2D projected Fermi-surface.

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)

Find nodes, Dirac, Wyel points.

classmethod from_dict(info)

Load from dictionary.

generate_supercell(supercell=[2, 2, 2], index=[0, 0, 0], sparse=False)

Generate supercell.

get_bandstructure_plot(atoms=None, efermi=0.0, filename='bs.png', yrange=[-4, 4])

Get bandstructure plot..

get_ind(nxyz)

Get index.

read_ham()

Read _hr.dat file..

solve_ham(k=[0, 0, 0], proj=None)

Solve Wannier Hamiltonian at a k-point.

to_dict()

Convert to dictionary.

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)

Get spdf orbitals.

jarvis.io.wannier.outputs.get_projectors_for_formula(semi_core_states=None, formula_dict={'Bi': 2, 'Se': 3})

Get semi core states from formula dict.

Module contents

Methods for handling input/output files for Wannier90.