mirror of
https://github.com/triqs/dft_tools
synced 2025-01-03 10:05:49 +01:00
[style] format and doc strings
This commit is contained in:
Alexander Hampel
parent
6df646ea0b
commit
5ae4949313
@ -53,12 +53,11 @@ class SumkDFTTools(SumkDFT):
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parproj_data=parproj_data, symmpar_data=symmpar_data, bands_data=bands_data,
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transp_data=transp_data, misc_data=misc_data, cont_data=cont_data)
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# Uses .data of only GfReFreq objects.
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# Uses .data of only GfReFreq objects.
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def density_of_states(self, mu=None, broadening=None, mesh=None, with_Sigma=True, with_dc=True, proj_type=None, dosocc=False, save_to_file=True):
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"""
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Calculates the density of states. The basis of the projected density of states is
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specified by proj_type.
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Calculates the density of states and the projected density of states.
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The basis of the projected density of states is specified by proj_type.
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Parameters
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----------
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mu : double, optional
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@ -96,51 +95,53 @@ class SumkDFTTools(SumkDFT):
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DOS projected to atoms and resolved into orbital contributions.
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Empty if proj_type = None
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"""
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if(proj_type!=None):
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#assert proj_type in ('wann', 'vasp','wien2k','elk'), "'proj_type' must be either 'wann', 'vasp', 'wien2k', or 'elk'"
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assert proj_type in ('wann', 'vasp','wien2k',), "'proj_type' must be either 'wann', 'vasp', 'wien2k'"
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if(proj_type!='wann'):
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assert proj_type==self.dft_code, "proj_type must be from the corresponding dft inputs."
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if (proj_type != None):
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# assert proj_type in ('wann', 'vasp','wien2k','elk'), "'proj_type' must be either 'wann', 'vasp', 'wien2k', or 'elk'"
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assert proj_type in ('wann', 'vasp', 'wien2k',
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), "'proj_type' must be either 'wann', 'vasp', 'wien2k'"
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if (proj_type != 'wann'):
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assert proj_type == self.dft_code, "proj_type must be from the corresponding dft inputs."
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if (with_Sigma):
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assert isinstance(self.Sigma_imp[0].mesh, MeshReFreq), "SumkDFT.mesh must be real if with_Sigma is True"
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mesh=self.Sigma_imp[0].mesh
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assert isinstance(
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self.Sigma_imp[0].mesh, MeshReFreq), "SumkDFT.mesh must be real if with_Sigma is True"
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mesh = self.Sigma_imp[0].mesh
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elif mesh is not None:
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assert isinstance(mesh, MeshReFreq), "mesh must be of form MeshReFreq"
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if broadening is None:
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broadening=0.001
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broadening = 0.001
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elif self.mesh is not None:
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assert isinstance(self.mesh, MeshReFreq), "self.mesh must be of form MeshReFreq"
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mesh=self.mesh
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mesh = self.mesh
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if broadening is None:
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broadening=0.001
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broadening = 0.001
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else:
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assert 0, "ReFreqMesh input required for calculations without real frequency self-energy"
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mesh_val = numpy.linspace(mesh.w_min,mesh.w_max,len(mesh))
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mesh_val = numpy.linspace(mesh.w_min, mesh.w_max, len(mesh))
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n_om = len(mesh)
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om_minplot = mesh_val[0] - 0.001
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om_maxplot = mesh_val[-1] + 0.001
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#Read in occupations from HDF5 file if required
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if(dosocc):
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# Read in occupations from HDF5 file if required
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if (dosocc):
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mpi.report('Reading occupations generated by self.occupations().')
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thingstoread = ['occik']
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subgroup_present, values_not_read = self.read_input_from_hdf(
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subgrp=self.misc_data, things_to_read=thingstoread)
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if len(values_not_read) > 0 and mpi.is_master_node:
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raise ValueError(
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'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
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raise ValueError(
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'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
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#initialise projected DOS type if required
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# initialise projected DOS type if required
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spn = self.spin_block_names[self.SO]
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n_shells=1
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n_shells = 1
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if (proj_type == 'wann'):
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n_shells = self.n_corr_shells
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gf_struct = self.gf_struct_sumk.copy()
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dims = [self.corr_shells[ish]['dim'] for ish in range(n_shells)]
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shells_type = 'corr'
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elif (proj_type == 'vasp'):
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n_shells=1
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n_shells = 1
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gf_struct = [[(sp, list(range(self.proj_mat_csc.shape[2]))) for sp in spn]]
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dims = [self.proj_mat_csc.shape[2]]
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shells_type = 'csc'
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@ -148,10 +149,10 @@ class SumkDFTTools(SumkDFT):
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self.load_parproj()
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n_shells = self.n_shells
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gf_struct = [[(sp, self.shells[ish]['dim']) for sp in spn]
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for ish in range(n_shells)]
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for ish in range(n_shells)]
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dims = [self.shells[ish]['dim'] for ish in range(n_shells)]
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shells_type = 'all'
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# #commented out for now - unsure this produces DFT+DMFT PDOS
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# #commented out for now - unsure this produces DFT+DMFT PDOS
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# elif (proj_type == 'elk'):
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# n_shells = self.n_shells
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# dims = [self.shells[ish]['dim'] for ish in range(n_shells)]
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@ -164,16 +165,16 @@ class SumkDFTTools(SumkDFT):
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# raise ValueError(
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# 'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
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#set-up output arrays
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DOS = {sp: numpy.zeros([n_om],float) for sp in spn}
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# set-up output arrays
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DOS = {sp: numpy.zeros([n_om], float) for sp in spn}
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DOSproj = [{} for ish in range(n_shells)]
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DOSproj_orb = [{} for ish in range(n_shells)]
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#set-up Green's function object
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# set-up Green's function object
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if (proj_type != None):
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G_loc = []
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for ish in range(n_shells):
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glist = [GfReFreq(target_shape=(block_dim, block_dim), mesh=mesh)
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for block, block_dim in gf_struct[ish]]
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for block, block_dim in gf_struct[ish]]
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G_loc.append(
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BlockGf(name_list=spn, block_list=glist, make_copies=False))
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G_loc[ish].zero()
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@ -183,17 +184,17 @@ class SumkDFTTools(SumkDFT):
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DOSproj_orb[ish][sp] = numpy.zeros(
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[n_om, dim, dim], complex)
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#calculate the DOS
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# calculate the DOS
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ikarray = numpy.array(list(range(self.n_k)))
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for ik in mpi.slice_array(ikarray):
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G_latt_w = self.lattice_gf(
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ik=ik, mu=mu, broadening=broadening, mesh=mesh, with_Sigma=with_Sigma, with_dc=with_dc)
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G_latt_w *= self.bz_weights[ik]
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#output occupied DOS if nk inputted
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if(dosocc):
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# output occupied DOS if nk inputted
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if (dosocc):
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for bname, gf in G_latt_w:
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G_latt_w[bname].data[:,:,:] *= self.occik[bname][ik]
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# DOS
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G_latt_w[bname].data[:, :, :] *= self.occik[bname][ik]
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# DOS
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for bname, gf in G_latt_w:
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DOS[bname] -= gf.data.imag.trace(axis1=1, axis2=2)/numpy.pi
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# Projected DOS:
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@ -209,13 +210,13 @@ class SumkDFTTools(SumkDFT):
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for bname in DOS:
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DOS[bname] = mpi.all_reduce(DOS[bname])
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# Collect data from mpi and put in projected arrays
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if(proj_type != None):
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if (proj_type != None):
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for ish in range(n_shells):
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G_loc[ish] << mpi.all_reduce(G_loc[ish])
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# Symmetrize and rotate to local coord. system if needed:
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if((proj_type!='vasp') and (proj_type!='elk')):
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if ((proj_type != 'vasp') and (proj_type != 'elk')):
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if self.symm_op != 0:
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if proj_type=='wann':
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if proj_type == 'wann':
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G_loc = self.symmcorr.symmetrize(G_loc)
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else:
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G_loc = self.symmpar.symmetrize(G_loc)
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@ -223,13 +224,13 @@ class SumkDFTTools(SumkDFT):
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for ish in range(n_shells):
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for bname, gf in G_loc[ish]:
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G_loc[ish][bname] << self.rotloc(
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ish, gf, direction='toLocal',shells=shells_type)
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ish, gf, direction='toLocal', shells=shells_type)
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# G_loc can now also be used to look at orbitally-resolved quantities
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for ish in range(n_shells):
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for bname, gf in G_loc[ish]: # loop over spins
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DOSproj[ish][bname] = -gf.data.imag.trace(axis1=1, axis2=2) / numpy.pi
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DOSproj_orb[ish][bname][
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:, :, :] += (1.0j*(gf-gf.conjugate().transpose())/2.0/numpy.pi).data[:,:,:]
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:, :, :] += (1.0j*(gf-gf.conjugate().transpose())/2.0/numpy.pi).data[:, :, :]
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# Write to files
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if save_to_file and mpi.is_master_node():
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@ -239,9 +240,9 @@ class SumkDFTTools(SumkDFT):
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f.write("%s %s\n" % (mesh_val[iom], DOS[sp][iom]))
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f.close()
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# Partial
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if(proj_type!=None):
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if (proj_type != None):
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for ish in range(n_shells):
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f = open('DOS_' + proj_type + '_%s_proj%s.dat' % (sp, ish), 'w')
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f = open('DOS_' + proj_type + '_%s_proj%s.dat' % (sp, ish), 'w')
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for iom in range(n_om):
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f.write("%s %s\n" %
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(mesh_val[iom], DOSproj[ish][sp][iom]))
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@ -249,18 +250,17 @@ class SumkDFTTools(SumkDFT):
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# Orbitally-resolved
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for i in range(dims[ish]):
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for j in range(dims[ish]):
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#For Elk with parproj - skip off-diagonal elements
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#if(proj_type=='elk') and (i!=j): continue
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# For Elk with parproj - skip off-diagonal elements
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# if(proj_type=='elk') and (i!=j): continue
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f = open('DOS_' + proj_type + '_' + sp + '_proj' + str(ish) +
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'_' + str(i) + '_' + str(j) + '.dat', 'w')
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for iom in range(n_om):
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f.write("%s %s %s\n" % (
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mesh_val[iom], DOSproj_orb[ish][sp][iom, i, j].real,DOSproj_orb[ish][sp][iom, i, j].imag))
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mesh_val[iom], DOSproj_orb[ish][sp][iom, i, j].real, DOSproj_orb[ish][sp][iom, i, j].imag))
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f.close()
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return DOS, DOSproj, DOSproj_orb
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def proj_type_G_loc(self, G_latt, G_inp, ik, ish, proj_type=None):
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"""
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Internal routine which calculates the project Green's function subject to the
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@ -292,7 +292,7 @@ class SumkDFTTools(SumkDFT):
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if (proj_type == 'wann'):
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for bname, gf in G_proj:
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G_proj[bname] << self.downfold(ik, ish, bname,
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G_latt[bname], gf) # downfolding G
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G_latt[bname], gf) # downfolding G
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elif (proj_type == 'vasp'):
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for bname, gf in G_latt:
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G_proj[bname] << self.downfold(ik, ish, bname, gf, G_proj[bname], shells='csc')
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@ -302,7 +302,7 @@ class SumkDFTTools(SumkDFT):
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tmp.zero()
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for bname, gf in tmp:
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tmp[bname] << self.downfold(ik, ish, bname,
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G_latt[bname], gf, shells='all', ir=ir)
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G_latt[bname], gf, shells='all', ir=ir)
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G_proj += tmp
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# elif (proj_type == 'elk'):
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# dim = self.shells[ish]['dim']
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@ -328,7 +328,7 @@ class SumkDFTTools(SumkDFT):
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return G_proj
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def load_parproj(self,data_type=None):
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def load_parproj(self, data_type=None):
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"""
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Internal routine which loads the n_parproj, proj_mat_all, rot_mat_all and
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rot_mat_all_time_inv from parproj data from .h5 file.
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@ -339,20 +339,20 @@ class SumkDFTTools(SumkDFT):
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'band' - reads data converted by bands_convert()
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None - reads data converted by parproj_convert()
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"""
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#read in the projectors
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# read in the projectors
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things_to_read = ['n_parproj', 'proj_mat_all']
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if data_type == 'band':
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subgroup_present, values_not_read = self.read_input_from_hdf(
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subgrp=self.bands_data, things_to_read=things_to_read)
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subgrp=self.bands_data, things_to_read=things_to_read)
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else:
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subgroup_present, values_not_read = self.read_input_from_hdf(
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subgrp=self.parproj_data, things_to_read=things_to_read)
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subgrp=self.parproj_data, things_to_read=things_to_read)
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if self.symm_op:
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self.symmpar = Symmetry(self.hdf_file, subgroup=self.symmpar_data)
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if len(values_not_read) > 0 and mpi.is_master_node:
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raise ValueError(
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'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
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#read general data
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# read general data
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things_to_read = ['rot_mat_all', 'rot_mat_all_time_inv']
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subgroup_present, values_not_read = self.read_input_from_hdf(
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subgrp=self.parproj_data, things_to_read=things_to_read)
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@ -364,6 +364,7 @@ class SumkDFTTools(SumkDFT):
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"""
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Calculates the band resolved density matrices (occupations) from the Matsubara
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frequency self-energy.
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Parameters
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----------
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mu : double, optional
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@ -376,7 +377,8 @@ class SumkDFTTools(SumkDFT):
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save_occ : boolean, optional
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If True, saves the band resolved density matrix in misc_data.
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save_to_file : boolean, optional
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If True, text files with the calculated data will be created.
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If True, text files with the calculated data will be created.\
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Returns
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-------
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occik : Dict of numpy arrays
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@ -387,7 +389,8 @@ class SumkDFTTools(SumkDFT):
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mesh = self.Sigma_imp[0].mesh
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else:
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mesh = self.mesh
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assert isinstance(mesh, MeshImFreq), "SumkDFT.mesh must be real if with_Sigma is True or mesh is not given"
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assert isinstance(
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mesh, MeshImFreq), "SumkDFT.mesh must be real if with_Sigma is True or mesh is not given"
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if mu is None:
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mu = self.chemical_potential
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@ -395,20 +398,21 @@ class SumkDFTTools(SumkDFT):
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spn = self.spin_block_names[self.SO]
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occik = {}
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for sp in spn:
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#same format as gf.data ndarray
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occik[sp] = [numpy.zeros([1, self.n_orbitals[ik, ntoi[sp]], self.n_orbitals[ik, ntoi[sp]]], numpy.double) for ik in range(self.n_k)]
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#calculate the occupations
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# same format as gf.data ndarray
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occik[sp] = [numpy.zeros([1, self.n_orbitals[ik, ntoi[sp]],
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self.n_orbitals[ik, ntoi[sp]]], numpy.double) for ik in range(self.n_k)]
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# calculate the occupations
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ikarray = numpy.array(range(self.n_k))
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for ik in range(self.n_k):
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G_latt = self.lattice_gf(
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ik=ik, mu=mu, with_Sigma=with_Sigma, with_dc=with_dc)
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for bname, gf in G_latt:
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occik[bname][ik][0,:,:] = gf.density().real
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occik[bname][ik][0, :, :] = gf.density().real
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# Collect data from mpi:
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for sp in spn:
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occik[sp] = mpi.all_reduce(occik[sp])
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mpi.barrier()
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#save to HDF5 file (if specified)
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# save to HDF5 file (if specified)
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if save_occ and mpi.is_master_node():
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things_to_save_misc = ['occik']
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# Save it to the HDF:
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@ -420,7 +424,6 @@ class SumkDFTTools(SumkDFT):
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del ar
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return occik
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# Uses .data of only GfReFreq objects.
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def spectral_contours(self, mu=None, broadening=None, mesh=None, plot_range=None, FS=True, with_Sigma=True, with_dc=True, proj_type=None, save_to_file=True):
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"""
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Calculates the correlated spectral function at the Fermi level (relating to the Fermi
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@ -465,13 +468,13 @@ class SumkDFTTools(SumkDFT):
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(Correlated) k-resolved spectral function projected to atoms and
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resolved into orbital contributions. Empty if proj_type = None
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"""
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if(proj_type!=None):
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if (proj_type != None):
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assert proj_type in ('wann'), "'proj_type' must be 'wann' if not None"
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#read in the energy contour energies and projectors
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things_to_read = ['n_k','bmat','BZ_n_k','BZ_iknr','BZ_vkl',
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# read in the energy contour energies and projectors
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things_to_read = ['n_k', 'bmat', 'BZ_n_k', 'BZ_iknr', 'BZ_vkl',
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'n_orbitals', 'proj_mat', 'hopping']
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subgroup_present, values_not_read = self.read_input_from_hdf(
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subgrp=self.cont_data, things_to_read=things_to_read)
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subgrp=self.cont_data, things_to_read=things_to_read)
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if len(values_not_read) > 0 and mpi.is_master_node:
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raise ValueError(
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'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
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@ -479,107 +482,110 @@ class SumkDFTTools(SumkDFT):
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if mu is None:
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mu = self.chemical_potential
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if (with_Sigma):
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assert isinstance(self.Sigma_imp[0].mesh, MeshReFreq), "SumkDFT.mesh must be real if with_Sigma is True"
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||||
mesh=self.Sigma_imp[0].mesh
|
||||
assert isinstance(
|
||||
self.Sigma_imp[0].mesh, MeshReFreq), "SumkDFT.mesh must be real if with_Sigma is True"
|
||||
mesh = self.Sigma_imp[0].mesh
|
||||
elif mesh is not None:
|
||||
assert isinstance(mesh, MeshReFreq), "mesh must be of form MeshReFreq"
|
||||
if broadening is None:
|
||||
broadening=0.001
|
||||
broadening = 0.001
|
||||
elif self.mesh is not None:
|
||||
assert isinstance(self.mesh, MeshReFreq), "self.mesh must be of form MeshReFreq"
|
||||
mesh=self.mesh
|
||||
mesh = self.mesh
|
||||
if broadening is None:
|
||||
broadening=0.001
|
||||
broadening = 0.001
|
||||
else:
|
||||
assert 0, "ReFreqMesh input required for calculations without real frequency self-energy"
|
||||
mesh_val = numpy.linspace(mesh.w_min,mesh.w_max,len(mesh))
|
||||
mesh_val = numpy.linspace(mesh.w_min, mesh.w_max, len(mesh))
|
||||
n_om = len(mesh)
|
||||
om_minplot = mesh_val[0] - 0.001
|
||||
om_maxplot = mesh_val[-1] + 0.001
|
||||
#for Fermi Surface calculations
|
||||
# for Fermi Surface calculations
|
||||
if FS:
|
||||
dw = abs(mesh_val[1]-mesh_val[0])
|
||||
#ensure that a few frequencies around the Fermi level are included
|
||||
# ensure that a few frequencies around the Fermi level are included
|
||||
plot_range = [-2*dw, 2*dw]
|
||||
mpi.report('Generated A(k,w) will be evaluted at closest frequency to 0.0 in given mesh ')
|
||||
if plot_range is None:
|
||||
n_om = len(mesh_val[(mesh_val > om_minplot)&(mesh_val < om_maxplot)])
|
||||
mesh_val2 = mesh_val[(mesh_val > om_minplot)&(mesh_val < om_maxplot)]
|
||||
n_om = len(mesh_val[(mesh_val > om_minplot) & (mesh_val < om_maxplot)])
|
||||
mesh_val2 = mesh_val[(mesh_val > om_minplot) & (mesh_val < om_maxplot)]
|
||||
else:
|
||||
om_minplot = plot_range[0]
|
||||
om_maxplot = plot_range[1]
|
||||
n_om = len(mesh_val[(mesh_val > om_minplot)&(mesh_val < om_maxplot)])
|
||||
mesh_val2 = mesh_val[(mesh_val > om_minplot)&(mesh_val < om_maxplot)]
|
||||
#\omega ~= 0.0 index for FS file
|
||||
n_om = len(mesh_val[(mesh_val > om_minplot) & (mesh_val < om_maxplot)])
|
||||
mesh_val2 = mesh_val[(mesh_val > om_minplot) & (mesh_val < om_maxplot)]
|
||||
# \omega ~= 0.0 index for FS file
|
||||
abs_mesh_val = [abs(i) for i in mesh_val2]
|
||||
jw=[i for i in range(len(abs_mesh_val)) if abs_mesh_val[i] == numpy.min(abs_mesh_val[:])]
|
||||
jw = [i for i in range(len(abs_mesh_val)) if abs_mesh_val[i]
|
||||
== numpy.min(abs_mesh_val[:])]
|
||||
|
||||
# calculate the spectral functions for the irreducible set of k-points
|
||||
[Akw, pAkw, pAkw_orb] = self.gen_Akw(mu=mu, broadening=broadening, mesh=mesh,
|
||||
plot_shift=0.0, plot_range=plot_range,
|
||||
shell_list=None, with_Sigma=with_Sigma, with_dc=with_dc,
|
||||
proj_type=proj_type)
|
||||
|
||||
#calculate the spectral functions for the irreducible set of k-points
|
||||
[Akw, pAkw, pAkw_orb] = self.gen_Akw(mu=mu, broadening=broadening, mesh=mesh, \
|
||||
plot_shift=0.0, plot_range=plot_range, \
|
||||
shell_list=None, with_Sigma=with_Sigma, with_dc=with_dc, \
|
||||
proj_type=proj_type)
|
||||
|
||||
if save_to_file and mpi.is_master_node():
|
||||
spn = self.spin_block_names[self.SO]
|
||||
vkc = numpy.zeros(3, float)
|
||||
mesh_val2 = mesh_val[(mesh_val > om_minplot)&(mesh_val < om_maxplot)]
|
||||
mesh_val2 = mesh_val[(mesh_val > om_minplot) & (mesh_val < om_maxplot)]
|
||||
if FS:
|
||||
n_om = 1
|
||||
else:
|
||||
n_om = len(mesh_val2)
|
||||
for sp in spn:
|
||||
# Open file for storage:
|
||||
for iom in range(n_om):
|
||||
# Open file for storage:
|
||||
for iom in range(n_om):
|
||||
if FS:
|
||||
f = open('Akw_FS_' + sp + '.dat', 'w')
|
||||
jom=jw[0]
|
||||
jom = jw[0]
|
||||
else:
|
||||
f = open('Akw_omega_%s_%s.dat' % (iom, sp), 'w')
|
||||
jom=iom
|
||||
f.write("#Spectral function evaluated at frequency = %s\n" %mesh_val2[jom])
|
||||
jom = iom
|
||||
f.write("#Spectral function evaluated at frequency = %s\n" % mesh_val2[jom])
|
||||
for ik in range(self.BZ_n_k):
|
||||
jk=self.BZ_iknr[ik]
|
||||
vkc[:] = numpy.matmul(self.bmat,self.BZ_vkl[ik,:])
|
||||
jk = self.BZ_iknr[ik]
|
||||
vkc[:] = numpy.matmul(self.bmat, self.BZ_vkl[ik, :])
|
||||
f.write("%s %s %s %s\n" % (vkc[0], vkc[1], vkc[2], Akw[sp][jk, jom]))
|
||||
f.close()
|
||||
if (proj_type!=None):
|
||||
n_shells = len(pAkw[:])
|
||||
for iom in range(n_om):
|
||||
if (proj_type != None):
|
||||
n_shells = len(pAkw[:])
|
||||
for iom in range(n_om):
|
||||
for sp in spn:
|
||||
for ish in range(n_shells):
|
||||
if FS:
|
||||
strng = 'Akw_FS' + '_' + proj_type + '_' + sp + '_proj' + str(ish)
|
||||
jom=jw[0]
|
||||
jom = jw[0]
|
||||
else:
|
||||
strng = 'Akw_omega_' + str(iom) + '_' + proj_type + '_' + sp + '_proj' + str(ish)
|
||||
jom=iom
|
||||
strng = 'Akw_omega_' + str(iom) + '_' + proj_type + \
|
||||
'_' + sp + '_proj' + str(ish)
|
||||
jom = iom
|
||||
f = open(strng + '.dat', 'w')
|
||||
f.write("#Spectral function evaluated at frequency = %s\n" %mesh_val2[jom])
|
||||
f.write("#Spectral function evaluated at frequency = %s\n" % mesh_val2[jom])
|
||||
for ik in range(self.BZ_n_k):
|
||||
jk=self.BZ_iknr[ik]
|
||||
vkc[:] = numpy.matmul(self.bmat,self.BZ_vkl[ik,:])
|
||||
jk = self.BZ_iknr[ik]
|
||||
vkc[:] = numpy.matmul(self.bmat, self.BZ_vkl[ik, :])
|
||||
f.write("%s %s %s %s\n" % (vkc[0], vkc[1], vkc[2],
|
||||
pAkw[ish][sp][jk, jom]))
|
||||
pAkw[ish][sp][jk, jom]))
|
||||
f.close()
|
||||
dim=len(pAkw_orb[ish][sp][0, 0, 0, :])
|
||||
dim = len(pAkw_orb[ish][sp][0, 0, 0, :])
|
||||
for i in range(dim):
|
||||
for j in range(dim):
|
||||
#For Elk with parproj - skip off-diagonal elements
|
||||
if(proj_type=='elk') and (i!=j): continue
|
||||
# For Elk with parproj - skip off-diagonal elements
|
||||
if (proj_type == 'elk') and (i != j):
|
||||
continue
|
||||
strng2 = strng + '_' + str(i) + '_' + str(j)
|
||||
# Open file for storage:
|
||||
f = open(strng2 + '.dat', 'w')
|
||||
for ik in range(self.BZ_n_k):
|
||||
jk=self.BZ_iknr[ik]
|
||||
vkc[:] = numpy.matmul(self.bmat,self.BZ_vkl[ik,:])
|
||||
jk = self.BZ_iknr[ik]
|
||||
vkc[:] = numpy.matmul(self.bmat, self.BZ_vkl[ik, :])
|
||||
f.write("%s %s %s %s\n" % (vkc[0], vkc[1], vkc[2],
|
||||
pAkw_orb[ish][sp][jk, jom, i, j]))
|
||||
pAkw_orb[ish][sp][jk, jom, i, j]))
|
||||
f.close()
|
||||
|
||||
return Akw, pAkw, pAkw_orb
|
||||
|
||||
# Uses .data of only GfReFreq objects.
|
||||
def spaghettis(self, mu=None, broadening=None, mesh=None, plot_shift=0.0, plot_range=None, shell_list=None, with_Sigma=True, with_dc=True, proj_type=None, save_to_file=True):
|
||||
"""
|
||||
Calculates the k-resolved spectral function A(k,w) (band structure)
|
||||
@ -597,12 +603,12 @@ class SumkDFTTools(SumkDFT):
|
||||
plot_shift : double, optional
|
||||
Offset for each A(k,w) for stacked plotting of spectra.
|
||||
plot_range : list of double, optional
|
||||
Sets the energy window for plotting to (plot_range[0],plot_range[1]).
|
||||
If not provided, the min and max values of the energy mesh is used.
|
||||
Sets the energy window for plotting to (plot_range[0],plot_range[1]).
|
||||
If not provided, the min and max values of the energy mesh is used.
|
||||
shell_list : list of integers, optional
|
||||
Contains the indices of the shells of which the projected spectral function
|
||||
is calculated for.
|
||||
If shell_list = None and proj_type is not None, then the projected spectral
|
||||
Contains the indices of the shells of which the projected spectral function
|
||||
is calculated for.
|
||||
If shell_list = None and proj_type is not None, then the projected spectral
|
||||
function is calculated for all shells.
|
||||
with_Sigma : boolean, optional
|
||||
If True, the self energy is used for the calculation.
|
||||
@ -620,44 +626,45 @@ class SumkDFTTools(SumkDFT):
|
||||
Akw : Dict of numpy arrays
|
||||
(Correlated) k-resolved spectral function
|
||||
pAkw : Dict of numpy arrays
|
||||
(Correlated) k-resolved spectral function projected to atoms.
|
||||
(Correlated) k-resolved spectral function projected to atoms.
|
||||
Empty if proj_type = None
|
||||
pAkw_orb : Dict of numpy arrays
|
||||
(Correlated) k-resolved spectral function projected to atoms and
|
||||
(Correlated) k-resolved spectral function projected to atoms and
|
||||
resolved into orbital contributions. Empty if proj_type = None
|
||||
"""
|
||||
|
||||
#initialisation
|
||||
if(proj_type!=None):
|
||||
# initialisation
|
||||
if (proj_type != None):
|
||||
assert proj_type in ('wann', 'wien2k'), "'proj_type' must be either 'wann', 'wien2k'"
|
||||
if(proj_type!='wann'):
|
||||
assert proj_type==self.dft_code, "proj_type must be from the corresponding dft inputs."
|
||||
if (proj_type != 'wann'):
|
||||
assert proj_type == self.dft_code, "proj_type must be from the corresponding dft inputs."
|
||||
things_to_read = ['n_k', 'n_orbitals', 'proj_mat', 'hopping']
|
||||
subgroup_present, values_not_read = self.read_input_from_hdf(
|
||||
subgrp=self.bands_data, things_to_read=things_to_read)
|
||||
if len(values_not_read) > 0 and mpi.is_master_node:
|
||||
raise ValueError(
|
||||
'ERROR: One or more necessary SumK input properties have not been found in the given h5 archive:', self.values_not_read)
|
||||
if(proj_type=='wien2k'):
|
||||
if (proj_type == 'wien2k'):
|
||||
self.load_parproj(data_type='band')
|
||||
|
||||
if mu is None:
|
||||
mu = self.chemical_potential
|
||||
if (with_Sigma):
|
||||
assert isinstance(self.Sigma_imp[0].mesh, MeshReFreq), "SumkDFT.mesh must be real if with_Sigma is True"
|
||||
mesh=self.Sigma_imp[0].mesh
|
||||
assert isinstance(
|
||||
self.Sigma_imp[0].mesh, MeshReFreq), "SumkDFT.mesh must be real if with_Sigma is True"
|
||||
mesh = self.Sigma_imp[0].mesh
|
||||
elif mesh is not None:
|
||||
assert isinstance(mesh, MeshReFreq), "mesh must be of form MeshReFreq"
|
||||
if broadening is None:
|
||||
broadening=0.001
|
||||
broadening = 0.001
|
||||
elif self.mesh is not None:
|
||||
assert isinstance(self.mesh, MeshReFreq), "self.mesh must be of form MeshReFreq"
|
||||
mesh=self.mesh
|
||||
mesh = self.mesh
|
||||
if broadening is None:
|
||||
broadening=0.001
|
||||
broadening = 0.001
|
||||
else:
|
||||
assert 0, "ReFreqMesh input required for calculations without real frequency self-energy"
|
||||
mesh_val = numpy.linspace(mesh.w_min,mesh.w_max,len(mesh))
|
||||
mesh_val = numpy.linspace(mesh.w_min, mesh.w_max, len(mesh))
|
||||
n_om = len(mesh)
|
||||
om_minplot = mesh_val[0] - 0.001
|
||||
om_maxplot = mesh_val[-1] + 0.001
|
||||
@ -667,52 +674,53 @@ class SumkDFTTools(SumkDFT):
|
||||
else:
|
||||
om_minplot = plot_range[0]
|
||||
om_maxplot = plot_range[1]
|
||||
n_om = len(mesh_val[(mesh_val > om_minplot)&(mesh_val < om_maxplot)])
|
||||
n_om = len(mesh_val[(mesh_val > om_minplot) & (mesh_val < om_maxplot)])
|
||||
|
||||
[Akw, pAkw, pAkw_orb] = self.gen_Akw(mu=mu, broadening=broadening, mesh=mesh, \
|
||||
plot_shift=plot_shift, plot_range=plot_range, \
|
||||
shell_list=shell_list, with_Sigma=with_Sigma, with_dc=with_dc, \
|
||||
proj_type=proj_type)
|
||||
[Akw, pAkw, pAkw_orb] = self.gen_Akw(mu=mu, broadening=broadening, mesh=mesh,
|
||||
plot_shift=plot_shift, plot_range=plot_range,
|
||||
shell_list=shell_list, with_Sigma=with_Sigma, with_dc=with_dc,
|
||||
proj_type=proj_type)
|
||||
|
||||
if save_to_file and mpi.is_master_node():
|
||||
mesh_val2 = mesh_val[(mesh_val > om_minplot)&(mesh_val < om_maxplot)]
|
||||
spn = self.spin_block_names[self.SO]
|
||||
for sp in spn:
|
||||
mesh_val2 = mesh_val[(mesh_val > om_minplot) & (mesh_val < om_maxplot)]
|
||||
spn = self.spin_block_names[self.SO]
|
||||
for sp in spn:
|
||||
# Open file for storage:
|
||||
f = open('Akw_' + sp + '.dat', 'w')
|
||||
for ik in range(self.n_k):
|
||||
for iom in range(n_om):
|
||||
f.write('%s %s %s\n' %(ik, mesh_val2[iom], Akw[sp][ik, iom]))
|
||||
f.write('%s %s %s\n' % (ik, mesh_val2[iom], Akw[sp][ik, iom]))
|
||||
f.write('\n')
|
||||
f.close()
|
||||
if (proj_type!=None):
|
||||
if (proj_type != None):
|
||||
n_shells = len(pAkw[:])
|
||||
if shell_list==None:
|
||||
shell_list=[ish for ish in range(n_shells)]
|
||||
if shell_list == None:
|
||||
shell_list = [ish for ish in range(n_shells)]
|
||||
for sp in spn:
|
||||
for ish in range(n_shells):
|
||||
jsh=shell_list[ish]
|
||||
jsh = shell_list[ish]
|
||||
f = open('Akw_' + proj_type + '_' +
|
||||
sp + '_proj' + str(jsh) + '.dat', 'w')
|
||||
sp + '_proj' + str(jsh) + '.dat', 'w')
|
||||
for ik in range(self.n_k):
|
||||
for iom in range(n_om):
|
||||
f.write('%s %s %s\n' % (
|
||||
ik, mesh_val2[iom], pAkw[ish][sp][ik, iom]))
|
||||
ik, mesh_val2[iom], pAkw[ish][sp][ik, iom]))
|
||||
f.write('\n')
|
||||
f.close()
|
||||
#get orbital dimension from the length of dimension of the array
|
||||
dim=len(pAkw_orb[ish][sp][0, 0, 0, :])
|
||||
# get orbital dimension from the length of dimension of the array
|
||||
dim = len(pAkw_orb[ish][sp][0, 0, 0, :])
|
||||
for i in range(dim):
|
||||
for j in range(dim):
|
||||
#For Elk with parproj - skip off-diagonal elements
|
||||
if(proj_type=='elk') and (i!=j): continue
|
||||
# For Elk with parproj - skip off-diagonal elements
|
||||
if(proj_type =='elk') and (i!=j):
|
||||
continue
|
||||
# Open file for storage:
|
||||
f = open('Akw_' + proj_type + '_' + sp + '_proj' + str(jsh)
|
||||
+ '_' + str(i) + '_' + str(j) + '.dat', 'w')
|
||||
+ '_' + str(i) + '_' + str(j) + '.dat', 'w')
|
||||
for ik in range(self.n_k):
|
||||
for iom in range(n_om):
|
||||
f.write('%s %s %s\n' % (
|
||||
ik, mesh_val2[iom], pAkw_orb[ish][sp][ik, iom, i, j]))
|
||||
ik, mesh_val2[iom], pAkw_orb[ish][sp][ik, iom, i, j]))
|
||||
f.write('\n')
|
||||
f.close()
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user