mirror of https://github.com/abinit/abipy.git
Add nspden and nspinor to ElectronBands.__init__
This commit is contained in:
Matteo Giantomassi
parent
46413396d2
commit
e764d93388
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@ -684,6 +684,9 @@ class Kpath(KpointList):
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"""
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def __str__(self):
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return self.to_string()
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def to_string(self):
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lines = []
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app = lines.append
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app("K-path contains %s lines. Number of k-points in each line: %s" % (
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@ -831,15 +834,19 @@ class IrredZone(KpointList):
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#raise ValueError(err_msg)
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def __str__(self):
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lines = []
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app = lines.append
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return self.to_string()
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def to_string(self):
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lines = []; app = lines.append
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if self.is_mpmesh:
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mpdivs, shifts = self.mpdivs_shifts
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d = "[%d, %d, %d]" % tuple(mpdivs)
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s = ", ".join("[%.1f, %.1f, %.1f]" % tuple(s) for s in shifts)
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app("K-mesh with divisions: %s, shifts: %s, kptopt: %s" % (d, s, self.ksampling.kptopt))
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else:
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app(str(self.ksampling))
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for k, v in self.ksampling.items():
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app("%s: %s" % (k, v))
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return "\n".join(lines)
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@ -308,7 +308,7 @@ class ElectronBands(object):
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kpoints = kpoints_cls(**kd)
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return cls(Structure.from_dict(d["structure"]), kpoints,
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d["eigens"], d["fermie"], d["occfacts"], d["nelect"],
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d["eigens"], d["fermie"], d["occfacts"], d["nelect"], d["nspinor"], d["nspden"],
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nband_sk=d["nband_sk"], smearing=d["smearing"],
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#markers=None, widths=None
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)
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@ -322,9 +322,10 @@ class ElectronBands(object):
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fermie=float(self.fermie),
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occfacts=self.occfacts.tolist(),
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nelect=float(self.nelect),
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nspinor=self.nspinor,
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nspden=self.nspden,
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nband_sk=self.nband_sk.tolist(),
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smearing=self.smearing.as_dict(),
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#markers=, widths=
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)
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@classmethod
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@ -360,7 +361,7 @@ class ElectronBands(object):
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"""
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return json.dumps(self.as_dict(), cls=MontyEncoder)
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def __init__(self, structure, kpoints, eigens, fermie, occfacts, nelect,
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def __init__(self, structure, kpoints, eigens, fermie, occfacts, nelect, nspinor, nspden,
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nband_sk=None, smearing=None, markers=None, widths=None):
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"""
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Args:
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@ -371,6 +372,8 @@ class ElectronBands(object):
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fermie: Fermi level in eV.
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occfacts: Occupation factors (same shape as eigens)
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nelect: Number of valence electrons in the unit cell.
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nspinor: Number of spinorial components
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nspden: Number of indipendent density components.
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smearing: :class:`Smearing` object storing information on the smearing technique.
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nband_sk: Array-like object with the number of bands treated at each [spin,kpoint]
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If not given, nband_sk is initialized from eigens.
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@ -390,6 +393,7 @@ class ElectronBands(object):
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self._occfacts = np.atleast_3d(occfacts)
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assert self.occfacts.shape == self.occfacts.shape
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self.nsppol, self.nkpt, self.mband = self.eigens.shape
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self.nspinor, self.nspden = nspinor, nspden
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if nband_sk is not None:
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self.nband_sk = np.array(nband_sk)
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@ -500,16 +504,16 @@ class ElectronBands(object):
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for spin in self.spins:
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odict["bandwidth_spin%d" % spin] = bws[spin]
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# FIXME: Should treat the case in which not enough bands are available.
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fundamental_gaps = self.fundamental_gaps
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for spin in self.spins:
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odict["fundamentalgap_spin%d" % spin] = fundamental_gaps[spin].energy
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enough_bands = (self.mband > self.nspinor * self.nelect // 2)
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if enough_bands:
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fundamental_gaps = self.fundamental_gaps
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for spin in self.spins:
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odict["fundgap_spin%d" % spin] = fundamental_gaps[spin].energy
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direct_gaps = self.direct_gaps
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for spin in self.spins:
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odict["directgap_spin%d" % spin] = direct_gaps[spin].energy
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direct_gaps = self.direct_gaps
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for spin in self.spins:
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odict["dirgap_spin%d" % spin] = direct_gaps[spin].energy
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#print(self)
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return odict
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@property
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@ -1026,17 +1030,17 @@ class ElectronBands(object):
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# for spin in self.spins:
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# if abs(fun_gaps.ene) < TOL_EGAP
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@property
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@lazy_property
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def bandwidths(self):
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"""The bandwidth for each spin channel i.e. the energy difference (homo - lomo)."""
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return [self.homos[spin].eig - self.lomos[spin].eig for spin in self.spins]
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@property
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@lazy_property
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def fundamental_gaps(self):
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"""List of :class:`ElectronTransition` with info on the fundamental gaps for each spin."""
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return [ElectronTransition(self.homos[spin], self.lumos[spin]) for spin in self.spins]
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@property
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@lazy_property
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def direct_gaps(self):
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"""List of :class:`ElectronTransition` with info on the direct gaps for each spin."""
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dirgaps = self.nsppol * [None]
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@ -1061,12 +1065,6 @@ class ElectronBands(object):
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with_structure: False if structural info shoud not be displayed.
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with_kpoints: False if k-point info shoud not be displayed.
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"""
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dir_gaps = self.direct_gaps
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fun_gaps = self.fundamental_gaps
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widths = self.bandwidths
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lomos = self.lomos
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homos = self.homos
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lines = []; app = lines.append
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if title is not None:
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app(marquee(title, mark="="))
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@ -1076,18 +1074,22 @@ class ElectronBands(object):
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app("")
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app("Number of electrons: %s, Fermi level: %.3f [eV]" % (self.nelect, self.fermie))
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app("nsppol: %d, nkpt: %d, mband: %d, nspinor: %s, nspden: %s" % (
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self.nsppol, self.nkpt, self.mband, self.nspinor, self.nspden))
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def indent(s):
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return " " + s.replace("\n", "\n ")
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enough_bands = (self.mband > self.nspinor * self.nelect // 2)
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for spin in self.spins:
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if self.nsppol == 2:
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app(">>> For spin %s" % spin)
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app("Direct gap:\n%s" % indent(str(dir_gaps[spin])))
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app("Fundamental gap:\n%s" % indent(str(fun_gaps[spin])))
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app("Bandwidth: %.3f [eV]" % widths[spin])
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app("Valence minimum located at:\n%s" % indent(str(lomos[spin])))
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app("Valence max located at:\n%s" % indent(str(homos[spin])))
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if enough_bands:
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app("Direct gap:\n%s" % indent(str(self.direct_gaps[spin])))
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app("Fundamental gap:\n%s" % indent(str(self.fundamental_gaps[spin])))
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app("Bandwidth: %.3f [eV]" % self.bandwidths[spin])
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app("Valence minimum located at:\n%s" % indent(str(self.lomos[spin])))
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app("Valence max located at:\n%s" % indent(str(self.homos[spin])))
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app("")
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if with_kpoints:
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@ -1372,7 +1374,7 @@ class ElectronBands(object):
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print("KS fermie", self.fermie, "--> QP fermie", fermie, "Delta(QP-KS)=", fermie - self.fermie)
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return ElectronBands(
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self.structure, self.kpoints, qp_energies, fermie, self.occfacts, self.nelect,
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self.structure, self.kpoints, qp_energies, fermie, self.occfacts, self.nelect, self.nspinor, self.nspden,
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nband_sk=self.nband_sk, smearing=self.smearing, markers=self.markers)
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@add_fig_kwargs
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@ -2305,6 +2307,8 @@ class ElectronsReader(ETSF_Reader, KpointsReaderMixin):
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fermie=self.read_fermie(),
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occfacts=self.read_occupations(),
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nelect=self.read_nelect(),
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nspinor=self.read_nspinor(),
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nspden=self.read_nspden(),
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nband_sk=self.read_nband_sk(),
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smearing=self.read_smearing(),
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)
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@ -2319,7 +2323,8 @@ class ElectronsReader(ETSF_Reader, KpointsReaderMixin):
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def read_nspden(self):
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"""Number of spin-density components"""
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return self.read_dimvalue("number_of_components")
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# FIXME: default 1 is needed for SIGRES files (abinit8)
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return self.read_dimvalue("number_of_components", default=1)
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def read_tsmear(self):
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return self.read_value("smearing_width")
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@ -954,7 +954,9 @@ class SigresFile(AbinitNcFile, Has_Structure, Has_ElectronBands, NotebookWriter)
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return Function1D(wmesh, spf_values)
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def plot_qps_vs_e0(self, with_fields="all", exclude_fields=None, **kwargs):
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"""Plot :class:`QPState` data as function of the KS energy."""
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"""
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Plot QP data as function of the KS energy.
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"""
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for spin in range(self.nsppol):
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qps = self.qplist_spin[spin].sort_by_e0()
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qps.plot_qps_vs_e0(with_fields=with_fields, exclude_fields=exclude_fields, **kwargs)
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15
setup.py
15
setup.py
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@ -17,7 +17,7 @@ if sys.version[0:3] < '2.7':
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sys.exit(1)
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# Install ipython with notebook support.
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with_ipython = True
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with_ipython = False
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if '--with-ipython' in sys.argv:
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with_ipython = True
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sys.argv.remove('--with-ipython')
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@ -184,9 +184,6 @@ install_requires = [
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"pymatgen>=3.0.8",
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"netCDF4",
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"python-daemon",
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#"ipython",
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#"jupyter",
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#"nbformat",
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#"matplotlib",
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#"seaborn",
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#"psutil",
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@ -194,11 +191,13 @@ install_requires = [
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#"paramiko",
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]
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if False and with_ipython:
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if with_ipython:
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install_requires += [
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"ipython>=1.1.0",
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"pyzmq", # for the notebook
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"jinja2",
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"ipython",
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"jupyter",
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"nbformat",
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#"pyzmq",
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#"jinja2",
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]
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#if with_cython:
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