Source code for asr.c2db.hse

"""HSE06 band structure."""
from ase import Atoms
from asr.calculators import Calculation
import asr
from asr.core import command, option, ASRResult, prepare_result
import typing
from ase.spectrum.band_structure import BandStructure
from import calculate as calculategs
from asr.c2db.bandstructure import (calculate as bscalculate, main as bsmain,
from asr.c2db.magnetic_anisotropy import main as mag_ani_main
from asr.database.browser import make_panel_description
from asr.utils.gw_hse import GWHSEInfo
from asr.utils.kpts import get_kpts_size

class HSEInfo(GWHSEInfo):
    method_name = 'HSE06'
    name = 'hse'
    bs_filename = 'hse-bs.png'

    panel_description = make_panel_description(
The single-particle band structure calculated with the HSE06
xc-functional. The calculations are performed non-self-consistently with the
wave functions from a GGA calculation. Spin–orbit interactions are included
in post-process.""",

    band_gap_adjectives = 'electronic single-particle'
    summary_sort = 11

    def plot_bs(context, filename):
        results = context.result
        return plot_bs(context, filename=filename, bs_label='HSE06',

[docs]@prepare_result class HSECalculationResult(ASRResult): hse_eigenvalues: typing.List[float] hse_eigenvalues_soc: typing.List[float] calculation: Calculation key_descriptions = dict( calculation='Calculation object', hse_eigenvalues='HSE eigenvalues without SOC.', hse_eigenvalues_soc='HSE eigenvalues with SOC.', )
[docs]@command(module='asr.c2db.hse') @asr.atomsopt @asr.calcopt @option('--kptdensity', help='K-point density', type=float) @option('--emptybands', help='number of empty bands to include', type=int) def calculate( atoms: Atoms, calculator: dict = calculategs.defaults.calculator, kptdensity: float = 8.0, emptybands: int = 20, ) -> HSECalculationResult: """Calculate HSE06 corrections.""" mag_ani = mag_ani_main(atoms=atoms, calculator=calculator) eigs, calc, hse_nowfs = hse( atoms=atoms, calculator=calculator, kptdensity=kptdensity, emptybands=emptybands, ) eigs_soc = hse_spinorbit(atoms, calculator, eigs, calc, mag_ani=mag_ani) results = { 'hse_eigenvalues': eigs, 'hse_eigenvalues_soc': eigs_soc, 'calculation': hse_nowfs, } return HSECalculationResult(data=results)
def hse(atoms, calculator, kptdensity, emptybands): from gpaw.hybrids.eigenvalues import non_self_consistent_eigenvalues convbands = int(emptybands / 2) gsresult = calculategs(atoms=atoms, calculator=calculator) calc = gsresult.calculation.load(parallel={'band': 1, 'kpt': 1}) ND = sum(atoms.pbc) if ND == 3 or ND == 1: kpts = {'density': kptdensity, 'gamma': True, 'even': False} elif ND == 2: kpts = get_kpts_size(atoms=atoms, kptdensity=kptdensity) calc.set(nbands=-emptybands, fixdensity=True, kpts=kpts, convergence={'bands': -convbands}, txt='hse.txt') calc.get_potential_energy() hse_nowfs ='hse_nowfs') nb = calc.get_number_of_bands() # XXX gpaw does not like the GPAWLikeAdaptor which we have. result = non_self_consistent_eigenvalues(calc.calculator, 'HSE06', n1=0, n2=nb - convbands, snapshot='hse-snapshot.json') e_scf_skn, vxc_scf_skn, vxc_hse_skn = result e_hse_skn = e_scf_skn - vxc_scf_skn + vxc_hse_skn dct = dict(vxc_hse_skn=vxc_hse_skn, e_scf_skn=e_scf_skn, vxc_scf_skn=vxc_scf_skn, e_hse_skn=e_hse_skn) return dct, calc, hse_nowfs def hse_spinorbit(atoms, calculator, dct, calc, mag_ani): from gpaw.spinorbit import soc_eigenstates e_skn = dct.get('e_hse_skn') dct_soc = {} theta, phi = mag_ani.spin_angles() soc = soc_eigenstates(calc, eigenvalues=e_skn, theta=theta, phi=phi) dct_soc['e_hse_mk'] = soc.eigenvalues().T dct_soc['s_hse_mk'] = soc.spin_projections()[ :, :, mag_ani.spin_index()].T return dct_soc def MP_interpolate( atoms, calculator, bsrestart, kptpath, npoints, calc, delta_skn, lb, ub, mag_ani, ): """Interpolate corrections to band patch. Calculates band stucture along the same band path used for SCF by interpolating a correction onto the SCF band structure. """ import numpy as np from gpaw.spinorbit import soc_eigenstates from ase.dft.kpoints import (get_monkhorst_pack_size_and_offset, monkhorst_pack_interpolate) from asr.core import singleprec_dict bandrange = np.arange(lb, ub) # read SCF (without SOC) results_bandstructure = bsmain( atoms=atoms, calculator=calculator, bsrestart=bsrestart, kptpath=kptpath, npoints=npoints, ) path = results_bandstructure['bs_nosoc']['path'] e_scf_skn = results_bandstructure['bs_nosoc']['energies'] size, offset = get_monkhorst_pack_size_and_offset(calc.get_bz_k_points()) bz2ibz = calc.get_bz_to_ibz_map() icell = calc.atoms.cell.reciprocal() eps = monkhorst_pack_interpolate(path.kpts, delta_skn.transpose(1, 0, 2), icell, bz2ibz, size, offset) delta_interp_skn = eps.transpose(1, 0, 2) e_int_skn = e_scf_skn[:, :, bandrange] + delta_interp_skn dct = dict(e_int_skn=e_int_skn, path=path) # add SOC from bs.gpw bscalculateres = bscalculate( atoms=atoms, calculator=calculator, bsrestart=bsrestart, kptpath=kptpath, npoints=npoints, ) calc = bscalculateres.calculation.load() theta, phi = mag_ani.spin_angles() soc = soc_eigenstates(calc, eigenvalues=e_int_skn, n1=lb, n2=ub, theta=theta, phi=phi) dct.update(e_int_mk=soc.eigenvalues().T) results = {} results['bandstructure'] = singleprec_dict(dct) return results def plot_bs(context, filename, *, bs_label, efermi, data, vbm, cbm): import matplotlib.pyplot as plt import matplotlib.patheffects as path_effects figsize = (5.5, 5) fontsize = 10 path = data['bandstructure']['path'] eref = context.energy_reference() reference = eref.value emin_offset = efermi if vbm is None else vbm emax_offset = efermi if cbm is None else cbm emin = emin_offset - 3 - reference emax = emax_offset + 3 - reference e_mk = data['bandstructure']['e_int_mk'] - reference x, X, labels = path.get_linear_kpoint_axis() # with soc style = dict( color='C1', ls='-', lw=1.0, zorder=0) ax = plt.figure(figsize=figsize).add_subplot(111) for e_m in e_mk: ax.plot(x, e_m, **style) ax.set_ylim([emin, emax]) ax.set_xlim([x[0], x[-1]]) ax.set_ylabel(eref.mpl_plotlabel()) ax.set_xticks(X) ax.set_xticklabels([lab.replace('G', r'$\Gamma$') for lab in labels]) xlim = ax.get_xlim() x0 = xlim[1] * 0.01 ax.axhline(efermi - reference, c='C1', ls=':') text = ax.annotate( r'$E_\mathrm{F}$', xy=(x0, efermi - reference), ha='left', va='bottom', fontsize=fontsize * 1.3) text.set_path_effects([ path_effects.Stroke(linewidth=2, foreground='white', alpha=0.5), path_effects.Normal() ]) # add KS band structure with soc # XXXXX HSE does not depend on bandstruture, so combining those # in the same plot is not the problem of the HSE recipe! # # from asr.c2db.bandstructure import add_bs_ks # if 'results-asr.c2db.bandstructure.json' in # ax = add_bs_ks(context, ax, reference=eref.value, # color=[0.8, 0.8, 0.8]) for Xi in X: ax.axvline(Xi, ls='-', c='0.5', zorder=-20) ax.plot([], [], **style, label=bs_label) legend_on_top(ax, ncol=2) plt.savefig(filename, bbox_inches='tight') def webpanel(result, context): from asr.utils.gw_hse import gw_hse_webpanel return gw_hse_webpanel(result, context, HSEInfo(result), sort=15)
[docs]@prepare_result class Result(ASRResult): vbm_hse_nosoc: float cbm_hse_nosoc: float gap_dir_hse_nosoc: float gap_hse_nosoc: float kvbm_nosoc: typing.List[float] kcbm_nosoc: typing.List[float] vbm_hse: float cbm_hse: float gap_dir_hse: float gap_hse: float kvbm: typing.List[float] kcbm: typing.List[float] efermi_hse_nosoc: float efermi_hse_soc: float bandstructure: BandStructure key_descriptions = { "vbm_hse_nosoc": "Valence band maximum w/o soc. (HSE06) [eV]", "cbm_hse_nosoc": "Conduction band minimum w/o soc. (HSE06) [eV]", "gap_dir_hse_nosoc": "Direct gap w/o soc. (HSE06) [eV]", "gap_hse_nosoc": "Band gap w/o soc. (HSE06) [eV]", "kvbm_nosoc": "k-point of HSE06 valence band maximum w/o soc", "kcbm_nosoc": "k-point of HSE06 conduction band minimum w/o soc", "vbm_hse": "KVP: Valence band maximum (HSE06) [eV]", "cbm_hse": "KVP: Conduction band minimum (HSE06) [eV]", "gap_dir_hse": "KVP: Direct band gap (HSE06) [eV]", "gap_hse": "KVP: Band gap (HSE06) [eV]", "kvbm": "k-point of HSE06 valence band maximum", "kcbm": "k-point of HSE06 conduction band minimum", "efermi_hse_nosoc": "Fermi level w/o soc. (HSE06) [eV]", "efermi_hse_soc": "Fermi level (HSE06) [eV]", "bandstructure": "HSE06 bandstructure." } formats = {"webpanel2": webpanel}
[docs]@command(module='asr.c2db.hse') @asr.atomsopt @asr.calcopt @option('--kptdensity', help='K-point density', type=float) @option('--emptybands', help='number of empty bands to include', type=int) @asr.calcopt( aliases=['-b', '--bsrestart'], help='Bandstructure Calculator params.', matcher=asr.matchers.EQUAL, ) @option('--kptpath', type=str, help='Custom kpoint path.') @option('--npoints', type=int, help='Number of points along k-point path.') def main( atoms: Atoms, calculator: dict = calculategs.defaults.calculator, bsrestart: dict = bscalculate.defaults.bsrestart, kptpath: typing.Union[str, None] = bscalculate.defaults.kptpath, npoints: int = bscalculate.defaults.npoints, kptdensity: float = 8.0, emptybands: int = 20, ) -> Result: """Interpolate HSE band structure along a given path.""" import numpy as np from asr.utils import fermi_level from ase.dft.bandgap import bandgap mag_ani = mag_ani_main(atoms=atoms, calculator=calculator) # interpolate band structure results_hse = calculate( atoms=atoms, calculator=calculator, kptdensity=kptdensity, emptybands=emptybands, ) calc = results_hse.calculation.load() data = results_hse['hse_eigenvalues'] nbands = data['e_hse_skn'].shape[2] delta_skn = data['vxc_hse_skn'] - data['vxc_scf_skn'] results = MP_interpolate( atoms, calculator, bsrestart, kptpath, npoints, calc, delta_skn, 0, nbands, mag_ani=mag_ani) # get gap, cbm, vbm, etc... eps_skn = results_hse['hse_eigenvalues']['e_hse_skn'] ibzkpts = calc.get_ibz_k_points() efermi_nosoc = fermi_level(calc, eigenvalues=eps_skn, nspins=eps_skn.shape[0]) gap, p1, p2 = bandgap(eigenvalues=eps_skn, efermi=efermi_nosoc, output=None) gapd, p1d, p2d = bandgap(eigenvalues=eps_skn, efermi=efermi_nosoc, direct=True, output=None) if gap: kvbm_nosoc = ibzkpts[p1[1]] # k coordinates of vbm kcbm_nosoc = ibzkpts[p2[1]] # k coordinates of cbm vbm = eps_skn[p1] cbm = eps_skn[p2] subresults = {'vbm_hse_nosoc': vbm, 'cbm_hse_nosoc': cbm, 'gap_dir_hse_nosoc': gapd, 'gap_hse_nosoc': gap, 'kvbm_nosoc': kvbm_nosoc, 'kcbm_nosoc': kcbm_nosoc} else: subresults = {'vbm_hse_nosoc': None, 'cbm_hse_nosoc': None, 'gap_dir_hse_nosoc': gapd, 'gap_hse_nosoc': gap, 'kvbm_nosoc': None, 'kcbm_nosoc': None} results.update(subresults) eps = results_hse['hse_eigenvalues_soc']['e_hse_mk'] eps = eps.transpose()[np.newaxis] # e_skm, dummy spin index efermi_soc = fermi_level(calc, eigenvalues=eps, nspins=2) bzkpts = calc.get_bz_k_points() gap, p1, p2 = bandgap(eigenvalues=eps, efermi=efermi_soc, output=None) gapd, p1d, p2d = bandgap(eigenvalues=eps, efermi=efermi_soc, direct=True, output=None) if gap: kvbm = bzkpts[p1[1]] kcbm = bzkpts[p2[1]] vbm = eps[p1] cbm = eps[p2] subresults = {'vbm_hse': vbm, 'cbm_hse': cbm, 'gap_dir_hse': gapd, 'gap_hse': gap, 'kvbm': kvbm, 'kcbm': kcbm} else: subresults = {'vbm_hse': None, 'cbm_hse': None, 'gap_dir_hse': gapd, 'gap_hse': gap, 'kvbm': None, 'kcbm': None} results.update(subresults) subresults = {'efermi_hse_nosoc': efermi_nosoc, 'efermi_hse_soc': efermi_soc} results.update(subresults) return Result(data=results)
sel = asr.Selector() = sel.EQ("asr.c2db.hse:main") sel.version = sel.EQ(-1) @asr.mutation(selector=sel) def add_missing_hse_keys(record: asr.Record) -> asr.Record: """Add missing keys in old HSE results.""" res = record.result if isinstance(res, ASRResult): data = else: assert isinstance(res, dict) data = res keys_and_values = [ "vbm_hse_nosoc", None, "cbm_hse_nosoc", None, "gap_dir_hse_nosoc", 0, "gap_hse_nosoc", 0, "kvbm_nosoc", None, "kcbm_nosoc", None, "vbm_hse", None, "cbm_hse", None, "gap_dir_hse", 0, "gap_hse", 0, "kvbm", None, "kcbm", None, ] for key, default_value in zip(keys_and_values[::2], keys_and_values[1::2]): if key not in data: data[key] = default_value new_result = Result.fromdata(**data) record.result = new_result return record if __name__ == '__main__': main.cli()