mirror of
https://github.com/triqs/dft_tools
synced 2024-11-06 22:23:52 +01:00
Clean up of sumk_dft_tools
This commit is contained in:
Priyanka Seth
parent
460219fb16
commit
74b676f841
@ -375,8 +375,9 @@ class SumkDFT:
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for bname,gf in tmp: tmp[bname] << self.downfold(ik,icrsh,bname,G_latt_iw[bname],gf)
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G_loc[icrsh] += tmp
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# collect data from mpi
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for icrsh in range(self.n_corr_shells): G_loc[icrsh] << mpi.all_reduce(mpi.world, G_loc[icrsh], lambda x,y : x+y)
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# Collect data from mpi
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for icrsh in range(self.n_corr_shells):
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G_loc[icrsh] << mpi.all_reduce(mpi.world, G_loc[icrsh], lambda x,y : x+y)
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mpi.barrier()
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# G_loc[:] is now the sum over k projected to the local orbitals.
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@ -40,26 +40,29 @@ class SumkDFTTools(SumkDFT):
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misc_data=misc_data)
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def read_parproj_input_from_hdf(self):
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"""
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Reads the data for the partial projectors from the HDF file
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"""
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things_to_read = ['dens_mat_below','n_parproj','proj_mat_all','rot_mat_all','rot_mat_all_time_inv']
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value_read = self.read_input_from_hdf(subgrp=self.parproj_data,things_to_read = things_to_read)
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return value_read
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def check_input_dos(self, om_min, om_max, n_om, beta=10, broadening=0.01):
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def dos_wannier_basis(self, mu=None, broadening=None, mesh=None, with_Sigma=True, with_dc=True, save_to_file=True):
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if (mesh is None) and (not with_Sigma):
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raise ValueError, "lattice_gf: Give the mesh=(om_min,om_max,n_points) for the lattice GfReFreq."
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if mesh is None:
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om_mesh = [x.real for x in self.Sigma_imp_w[0].mesh]
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om_min = om_mesh[0]
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om_max = om_mesh[-1]
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n_om = len(om_mesh)
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mesh = (om_min,om_max,n_om)
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else:
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om_min,om_max,n_om = mesh
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delta_om = (om_max-om_min)/(n_om-1)
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om_mesh = numpy.zeros([n_om],numpy.float_)
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for i in range(n_om): om_mesh[i] = om_min + delta_om * i
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om_mesh = [om_min + delta_om * i for i in range(n_om)]
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DOS = {}
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for sp in self.spin_block_names[self.SO]:
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DOS[sp] = numpy.zeros([n_om],numpy.float_)
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G_loc = []
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for icrsh in range(self.n_corr_shells):
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spn = self.spin_block_names[self.corr_shells[icrsh]['SO']]
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glist = [ GfReFreq(indices = inner, window = (om_min,om_max), n_points = n_om) for block,inner in self.gf_struct_sumk[icrsh]]
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G_loc.append(BlockGf(name_list = spn, block_list = glist, make_copies=False))
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for icrsh in range(self.n_corr_shells): G_loc[icrsh].zero()
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DOS = { sp: numpy.zeros([n_om],numpy.float_) for sp in self.spin_block_names[self.SO] }
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DOSproj = [ {} for ish in range(self.n_inequiv_shells) ]
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DOSproj_orb = [ {} for ish in range(self.n_inequiv_shells) ]
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for ish in range(self.n_inequiv_shells):
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@ -68,86 +71,96 @@ class SumkDFTTools(SumkDFT):
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DOSproj[ish][sp] = numpy.zeros([n_om],numpy.float_)
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DOSproj_orb[ish][sp] = numpy.zeros([n_om,dim,dim],numpy.float_)
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# init:
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Gloc = []
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for icrsh in range(self.n_corr_shells):
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spn = self.spin_block_names[self.corr_shells[icrsh]['SO']]
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glist = lambda : [ GfReFreq(indices = inner, window = (om_min,om_max), n_points = n_om) for block,inner in self.gf_struct_sumk[icrsh]]
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Gloc.append(BlockGf(name_list = spn, block_list = glist(),make_copies=False))
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for icrsh in range(self.n_corr_shells): Gloc[icrsh].zero() # initialize to zero
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ikarray = numpy.array(range(self.n_k))
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for ik in mpi.slice_array(ikarray):
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for ik in range(self.n_k):
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G_latt_w=self.lattice_gf(ik=ik,mu=self.chemical_potential,iw_or_w="w",broadening=broadening,mesh=(om_min,om_max,n_om),with_Sigma=False)
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G_latt_w = self.lattice_gf(ik=ik,mu=mu,iw_or_w="w",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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# non-projected DOS
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# Non-projected DOS
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for iom in range(n_om):
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for bname,gf in G_latt_w:
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asd = gf.data[iom,:,:].imag.trace()/(-3.1415926535)
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DOS[bname][iom] += asd
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DOS[bname][iom] += gf.data[iom,:,:].imag.trace()/numpy.pi
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# Projected DOS:
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for icrsh in range(self.n_corr_shells):
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tmp = Gloc[icrsh].copy()
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tmp = G_loc[icrsh].copy()
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for bname,gf in tmp: tmp[bname] << self.downfold(ik,icrsh,bname,G_latt_w[bname],gf) # downfolding G
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Gloc[icrsh] += tmp
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G_loc[icrsh] += tmp
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if self.symm_op != 0: Gloc = self.symmcorr.symmetrize(Gloc)
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# Collect data from mpi:
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for bname in DOS:
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DOS[bname] = mpi.all_reduce(mpi.world, DOS[bname], lambda x,y : x+y)
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for ish in range(self.n_shells):
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G_loc[ish] << mpi.all_reduce(mpi.world, G_loc[ish], lambda x,y : x+y)
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mpi.barrier()
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# Symmetrize and rotate to local coord. system if needed:
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if self.symm_op != 0: G_loc = self.symmcorr.symmetrize(G_loc)
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if self.use_rotations:
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for icrsh in range(self.n_corr_shells):
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for bname,gf in Gloc[icrsh]: Gloc[icrsh][bname] << self.rotloc(icrsh,gf,direction='toLocal')
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for bname,gf in G_loc[icrsh]: G_loc[icrsh][bname] << self.rotloc(icrsh,gf,direction='toLocal')
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# Gloc can now also be used to look at orbitally resolved quantities
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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(self.n_inequiv_shells):
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for bname,gf in Gloc[self.inequiv_to_corr[ish]]: # loop over spins
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for iom in range(n_om): DOSproj[ish][bname][iom] += gf.data[iom,:,:].imag.trace()/(-3.1415926535)
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for bname,gf in G_loc[self.inequiv_to_corr[ish]]: # loop over spins
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for iom in range(n_om): DOSproj[ish][bname][iom] += gf.data[iom,:,:].imag.trace()/numpy.pi
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DOSproj_orb[ish][bname][:,:,:] += gf.data[:,:,:].imag/numpy.pi
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DOSproj_orb[ish][bname][:,:,:] += gf.data[:,:,:].imag/(-3.1415926535)
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# output:
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if mpi.is_master_node():
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# Write to files
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if save_to_file and mpi.is_master_node():
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for sp in self.spin_block_names[self.SO]:
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f=open('DOS%s.dat'%sp, 'w')
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for i in range(n_om): f.write("%s %s\n"%(om_mesh[i],DOS[sp][i]))
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f = open('DOS_wann_%s.dat'%sp, 'w')
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for iom in range(n_om): f.write("%s %s\n"%(om_mesh[iom],DOS[sp][i]))
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f.close()
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# Partial
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for ish in range(self.n_inequiv_shells):
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f=open('DOS%s_proj%s.dat'%(sp,ish),'w')
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for i in range(n_om): f.write("%s %s\n"%(om_mesh[i],DOSproj[ish][sp][i]))
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f = open('DOS_wann_%s_proj%s.dat'%(sp,ish),'w')
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for iom in range(n_om): f.write("%s %s\n"%(om_mesh[iom],DOSproj[ish][sp][i]))
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f.close()
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# Orbitally-resolved
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for i in range(self.corr_shells[self.inequiv_to_corr[ish]]['dim']):
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for j in range(i,self.corr_shells[self.inequiv_to_corr[ish]]['dim']):
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Fname = 'DOS'+sp+'_proj'+str(ish)+'_'+str(i)+'_'+str(j)+'.dat'
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f=open(Fname,'w')
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f = open('DOS_wann_'+sp+'_proj'+str(ish)+'_'+str(i)+'_'+str(j)+'.dat','w')
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for iom in range(n_om): f.write("%s %s\n"%(om_mesh[iom],DOSproj_orb[ish][sp][iom,i,j]))
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f.close()
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return DOS, DOSproj, DOSproj_orb
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def dos_partial(self,broadening=0.01):
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"""calculates the orbitally-resolved DOS"""
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assert hasattr(self,"Sigma_imp_w"), "dos_partial: Set Sigma_imp_w first."
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def dos_parproj_basis(self, mu=None, broadening=None, mesh=None, with_Sigma=True, with_dc=True, save_to_file=True):
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"""Calculates the orbitally-resolved DOS"""
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value_read = self.read_parproj_input_from_hdf()
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things_to_read = ['n_parproj','proj_mat_all','rot_mat_all','rot_mat_all_time_inv']
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value_read = self.read_input_from_hdf(subgrp=self.parproj_data,things_to_read = things_to_read)
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if not value_read: return value_read
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if self.symm_op: self.symmpar = Symmetry(self.hdf_file,subgroup=self.symmpar_data)
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mu = self.chemical_potential
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if (mesh is None) and (not with_Sigma):
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raise ValueError, "lattice_gf: Give the mesh=(om_min,om_max,n_points) for the lattice GfReFreq."
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if mesh is None:
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om_mesh = [x.real for x in self.Sigma_imp_w[0].mesh]
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om_min = om_mesh[0]
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om_max = om_mesh[-1]
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n_om = len(om_mesh)
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mesh = (om_min,om_max,n_om)
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else:
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om_min,om_max,n_om = mesh
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delta_om = (om_max-om_min)/(n_om-1)
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om_mesh = [om_min + delta_om * i for i in range(n_om)]
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gf_struct_proj = [ [ (sp, range(self.shells[i]['dim'])) for sp in self.spin_block_names[self.SO] ] for i in range(self.n_shells) ]
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Gproj = [BlockGf(name_block_generator = [ (block,GfReFreq(indices = inner, mesh = self.Sigma_imp_w[0].mesh))
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for block,inner in gf_struct_proj[ish] ], make_copies = False ) for ish in range(self.n_shells)]
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for ish in range(self.n_shells): Gproj[ish].zero()
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mesh = [x.real for x in self.Sigma_imp_w[0].mesh]
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n_om = len(mesh)
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DOS = {}
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for sp in self.spin_block_names[self.SO]:
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DOS[sp] = numpy.zeros([n_om],numpy.float_)
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G_loc = []
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spn = self.spin_block_names[self.SO]
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gf_struct_parproj = [ [ (sp, range(self.shells[ish]['dim'])) for sp in spn ]
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for ish in range(self.n_shells) ]
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for ish in range(self.n_shells):
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glist = [ GfReFreq(indices = inner, window = (om_min,om_max), n_points = n_om) for block,inner in gf_struct_parproj[ish] ]
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G_loc.append(BlockGf(name_list = spn, block_list = glist, make_copies=False))
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for ish in range(self.n_shells): G_loc[ish].zero()
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DOS = { sp: numpy.zeros([n_om],numpy.float_) for sp in self.spin_block_names[self.SO] }
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DOSproj = [ {} for ish in range(self.n_shells) ]
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DOSproj_orb = [ {} for ish in range(self.n_shells) ]
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for ish in range(self.n_shells):
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@ -157,85 +170,78 @@ class SumkDFTTools(SumkDFT):
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DOSproj_orb[ish][sp] = numpy.zeros([n_om,dim,dim],numpy.float_)
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ikarray = numpy.array(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(ik=ik,mu=mu,iw_or_w="w",broadening=broadening)
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G_latt_w = self.lattice_gf(ik=ik,mu=mu,iw_or_w="w",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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# non-projected DOS
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# Non-projected DOS
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for iom in range(n_om):
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for bname,gf in G_latt_w: DOS[bname][iom] += gf.data[iom,:,:].imag.trace()/(-3.1415926535)
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for bname,gf in G_latt_w:
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DOS[bname][iom] += gf.data[iom,:,:].imag.trace()/numpy.pi
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#projected DOS:
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# Projected DOS:
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for ish in range(self.n_shells):
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tmp = Gproj[ish].copy()
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tmp = G_loc[ish].copy()
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for ir in range(self.n_parproj[ish]):
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for bname,gf in tmp: tmp[bname] << self.downfold(ik,ish,bname,G_latt_w[bname],gf,shells='all',ir=ir)
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Gproj[ish] += tmp
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G_loc[ish] += tmp
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# collect data from mpi:
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# Collect data from mpi:
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for bname in DOS:
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DOS[bname] = mpi.all_reduce(mpi.world, DOS[bname], lambda x,y : x+y)
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for ish in range(self.n_shells):
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Gproj[ish] << mpi.all_reduce(mpi.world, Gproj[ish], lambda x,y : x+y)
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G_loc[ish] << mpi.all_reduce(mpi.world, G_loc[ish], lambda x,y : x+y)
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mpi.barrier()
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if self.symm_op != 0: Gproj = self.symmpar.symmetrize(Gproj)
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# rotation to local coord. system:
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# Symmetrize and rotate to local coord. system if needed:
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if self.symm_op != 0: G_loc = self.symmpar.symmetrize(G_loc)
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if self.use_rotations:
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for ish in range(self.n_shells):
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for bname,gf in Gproj[ish]: Gproj[ish][bname] << self.rotloc(ish,gf,direction='toLocal',shells='all')
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for bname,gf in G_loc[ish]: G_loc[ish][bname] << self.rotloc(ish,gf,direction='toLocal',shells='all')
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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(self.n_shells):
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for bname,gf in Gproj[ish]:
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for iom in range(n_om): DOSproj[ish][bname][iom] += gf.data[iom,:,:].imag.trace()/(-3.1415926535)
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DOSproj_orb[ish][bname][:,:,:] += gf.data[:,:,:].imag / (-3.1415926535)
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for bname,gf in G_loc[ish]:
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for iom in range(n_om): DOSproj[ish][bname][iom] += gf.data[iom,:,:].imag.trace()/numpy.pi
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DOSproj_orb[ish][bname][:,:,:] += gf.data[:,:,:].imag/numpy.pi
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if mpi.is_master_node():
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# output to files
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# Write to files
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if save_to_file and mpi.is_master_node():
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for sp in self.spin_block_names[self.SO]:
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f=open('./DOScorr%s.dat'%sp, 'w')
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for i in range(n_om): f.write("%s %s\n"%(mesh[i],DOS[sp][i]))
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f = open('DOS_parproj_%s.dat'%sp, 'w')
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for iom in range(n_om): f.write("%s %s\n"%(om_mesh[iom],DOS[sp][i]))
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f.close()
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# partial
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# Partial
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for ish in range(self.n_shells):
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f=open('DOScorr%s_proj%s.dat'%(sp,ish),'w')
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for i in range(n_om): f.write("%s %s\n"%(mesh[i],DOSproj[ish][sp][i]))
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f = open('DOS_parproj_%s_proj%s.dat'%(sp,ish),'w')
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for iom in range(n_om): f.write("%s %s\n"%(om_mesh[iom],DOSproj[ish][sp][i]))
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f.close()
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# Orbitally-resolved
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for i in range(self.shells[ish]['dim']):
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for j in range(i,self.shells[ish]['dim']):
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Fname = './DOScorr'+sp+'_proj'+str(ish)+'_'+str(i)+'_'+str(j)+'.dat'
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f=open(Fname,'w')
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for iom in range(n_om): f.write("%s %s\n"%(mesh[iom],DOSproj_orb[ish][sp][iom,i,j]))
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f = open('DOS_parproj_'+sp+'_proj'+str(ish)+'_'+str(i)+'_'+str(j)+'.dat','w')
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for iom in range(n_om): f.write("%s %s\n"%(om_mesh[iom],DOSproj_orb[ish][sp][iom,i,j]))
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f.close()
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return DOS, DOSproj, DOSproj_orb
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def spaghettis(self,broadening,shift=0.0,plot_range=None, ishell=None, invert_Akw=False, fermi_surface=False):
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def spaghettis(self,broadening,plot_shift=0.0,plot_range=None,ishell=None,invert_Akw=False,fermi_surface=False,mu=None,save_to_file=True):
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""" Calculates the correlated band structure with a real-frequency self energy."""
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assert hasattr(self,"Sigma_imp_w"), "spaghettis: Set Sigma_imp_w first."
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things_to_read = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_all']
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value_read = self.read_input_from_hdf(subgrp=self.bands_data,things_to_read=things_to_read)
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if not value_read: return value_read
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things_to_read = ['rot_mat_all','rot_mat_all_time_inv']
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value_read = self.read_input_from_hdf(subgrp=self.parproj_data,things_to_read = things_to_read)
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if not value_read: return value_read
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if fermi_surface: ishell=None
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# FIXME CAN REMOVE?
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# print hamiltonian for checks:
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#=========================================
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# calculate A(k,w):
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mu = self.chemical_potential
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if mu is None: mu = self.chemical_potential
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spn = self.spin_block_names[self.SO]
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# init DOS:
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mesh = [x.real for x in self.Sigma_imp_w[0].mesh]
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n_om = len(mesh)
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||||
|
||||
@ -247,180 +253,175 @@ class SumkDFTTools(SumkDFT):
|
||||
om_maxplot = plot_range[1]
|
||||
|
||||
if ishell is None:
|
||||
Akw = {}
|
||||
for sp in spn: Akw[sp] = numpy.zeros([self.n_k, n_om ],numpy.float_)
|
||||
Akw = { sp: numpy.zeros([self.n_k,n_om],numpy.float_) for sp in spn }
|
||||
else:
|
||||
Akw = {}
|
||||
for sp in spn: Akw[sp] = numpy.zeros([self.shells[ishell]['dim'],self.n_k, n_om ],numpy.float_)
|
||||
Akw = { sp: numpy.zeros([self.shells[ishell]['dim'],self.n_k,n_om],numpy.float_) for sp in spn }
|
||||
|
||||
if fermi_surface:
|
||||
ishell = None
|
||||
Akw = { sp: numpy.zeros([self.n_k,1],numpy.float_) for sp in spn }
|
||||
om_minplot = -2.0*broadening
|
||||
om_maxplot = 2.0*broadening
|
||||
Akw = {}
|
||||
for sp in spn: Akw[sp] = numpy.zeros([self.n_k,1],numpy.float_)
|
||||
|
||||
if not ishell is None:
|
||||
GFStruct_proj = [ (sp, range(self.shells[ishell]['dim'])) for sp in spn ]
|
||||
Gproj = BlockGf(name_block_generator = [ (block,GfReFreq(indices = inner, mesh = self.Sigma_imp_w[0].mesh)) for block,inner in GFStruct_proj ], make_copies = False)
|
||||
Gproj.zero()
|
||||
gf_struct_parproj = [ (sp, range(self.shells[ishell]['dim'])) for sp in spn ]
|
||||
G_loc = BlockGf(name_block_generator = [ (block,GfReFreq(indices = inner, mesh = self.Sigma_imp_w[0].mesh))
|
||||
for block,inner in gf_struct_parproj ], make_copies = False)
|
||||
G_loc.zero()
|
||||
|
||||
for ik in range(self.n_k):
|
||||
|
||||
G_latt_w = self.lattice_gf(ik=ik,mu=mu,iw_or_w="w",broadening=broadening)
|
||||
|
||||
if ishell is None:
|
||||
# non-projected A(k,w)
|
||||
# Non-projected A(k,w)
|
||||
for iom in range(n_om):
|
||||
if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):
|
||||
if fermi_surface:
|
||||
for bname,gf in G_latt_w: Akw[bname][ik,0] += gf.data[iom,:,:].imag.trace()/(-3.1415926535) * (mesh[1]-mesh[0])
|
||||
for bname,gf in G_latt_w: Akw[bname][ik,0] += gf.data[iom,:,:].imag.trace()/(-1.0*numpy.pi) * (mesh[1]-mesh[0])
|
||||
else:
|
||||
for bname,gf in G_latt_w: Akw[bname][ik,iom] += gf.data[iom,:,:].imag.trace()/(-3.1415926535)
|
||||
Akw[bname][ik,iom] += ik*shift # shift Akw for plotting in xmgrace -- REMOVE
|
||||
|
||||
for bname,gf in G_latt_w: Akw[bname][ik,iom] += gf.data[iom,:,:].imag.trace()/(-1.0*numpy.pi)
|
||||
Akw[bname][ik,iom] += ik*plot_shift # shift Akw for plotting stacked k-resolved eps(k) curves
|
||||
|
||||
if invert_Akw:
|
||||
for sp in spn: # loop over GF blocs:
|
||||
maxAkw = Akw[sp].max()
|
||||
minAkw = Akw[sp].min()
|
||||
if fermi_surface:
|
||||
Akw[sp][ik,0] = 1.0/(minAkw-maxAkw)*(Akw[sp][ik,0] - maxAkw)
|
||||
else:
|
||||
# projected A(k,w):
|
||||
Gproj.zero()
|
||||
tmp = Gproj.copy()
|
||||
for iom in range(n_om):
|
||||
if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):
|
||||
Akw[sp][ik,iom] = 1.0/(minAkw-maxAkw)*(Akw[sp][ik,iom] - maxAkw)
|
||||
|
||||
else: # ishell not None
|
||||
# Projected A(k,w):
|
||||
G_loc.zero()
|
||||
tmp = G_loc.copy()
|
||||
for ir in range(self.n_parproj[ishell]):
|
||||
for bname,gf in tmp: tmp[bname] << self.downfold(ik,ishell,bname,G_latt_w[bname],gf,shells='all',ir=ir)
|
||||
Gproj += tmp
|
||||
G_loc += tmp
|
||||
|
||||
# FIXME NEED TO READ IN ROTMAT_ALL FROM PARPROJ SUBGROUP, REPLACE ROTLOC WITH ROTLOC_ALL
|
||||
# TO BE FIXED:
|
||||
# rotate to local frame
|
||||
#if (self.use_rotations):
|
||||
# for bname,gf in Gproj: Gproj[bname] << self.rotloc(0,gf,direction='toLocal')
|
||||
# Rotate to local frame
|
||||
if self.use_rotations:
|
||||
for bname,gf in G_loc: G_loc[bname] << self.rotloc(ishell,gf,direction='toLocal',shells='all')
|
||||
|
||||
for iom in range(n_om):
|
||||
if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):
|
||||
for ish in range(self.shells[ishell]['dim']):
|
||||
for ibn in spn:
|
||||
Akw[ibn][ish,ik,iom] = Gproj[ibn].data[iom,ish,ish].imag/(-3.1415926535)
|
||||
for sp in spn:
|
||||
Akw[sp][ish,ik,iom] = G_loc[sp].data[iom,ish,ish].imag/(-1.0*numpy.pi)
|
||||
|
||||
if invert_Akw:
|
||||
for sp in spn:
|
||||
for ish in range(self.shells[ishell]['dim']):
|
||||
maxAkw=Akw[sp][ish,:,:].max()
|
||||
minAkw=Akw[sp][ish,:,:].min()
|
||||
for iom in range(n_om):
|
||||
if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):
|
||||
Akw[sp][ish,ik,iom] = 1.0/(minAkw-maxAkw)*(Akw[sp][ish,ik,iom] - maxAkw)
|
||||
|
||||
# END k-LOOP
|
||||
if mpi.is_master_node():
|
||||
if save_to_file and mpi.is_master_node():
|
||||
if ishell is None:
|
||||
for sp in spn: # loop over GF blocs:
|
||||
|
||||
for ibn in spn:
|
||||
# loop over GF blocs:
|
||||
|
||||
if invert_Akw:
|
||||
maxAkw=Akw[ibn].max()
|
||||
minAkw=Akw[ibn].min()
|
||||
|
||||
|
||||
# open file for storage:
|
||||
# Open file for storage:
|
||||
if fermi_surface:
|
||||
f=open('FS_'+ibn+'.dat','w')
|
||||
f = open('FS_'+sp+'.dat','w')
|
||||
else:
|
||||
f=open('Akw_'+ibn+'.dat','w')
|
||||
f = open('Akw_'+sp+'.dat','w')
|
||||
|
||||
for ik in range(self.n_k):
|
||||
if fermi_surface:
|
||||
if invert_Akw:
|
||||
Akw[ibn][ik,0] = 1.0/(minAkw-maxAkw)*(Akw[ibn][ik,0] - maxAkw)
|
||||
f.write('%s %s\n'%(ik,Akw[ibn][ik,0]))
|
||||
f.write('%s %s\n'%(ik,Akw[sp][ik,0]))
|
||||
else:
|
||||
for iom in range(n_om):
|
||||
if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):
|
||||
if invert_Akw:
|
||||
Akw[ibn][ik,iom] = 1.0/(minAkw-maxAkw)*(Akw[ibn][ik,iom] - maxAkw)
|
||||
if shift > 0.0001:
|
||||
f.write('%s %s\n'%(mesh[iom],Akw[ibn][ik,iom]))
|
||||
if plot_shift > 0.0001:
|
||||
f.write('%s %s\n'%(mesh[iom],Akw[sp][ik,iom]))
|
||||
else:
|
||||
f.write('%s %s %s\n'%(ik,mesh[iom],Akw[ibn][ik,iom]))
|
||||
|
||||
f.write('%s %s %s\n'%(ik,mesh[iom],Akw[sp][ik,iom]))
|
||||
f.write('\n')
|
||||
|
||||
f.close()
|
||||
|
||||
else:
|
||||
for ibn in spn:
|
||||
else: # ishell is not None
|
||||
for sp in spn:
|
||||
for ish in range(self.shells[ishell]['dim']):
|
||||
|
||||
if invert_Akw:
|
||||
maxAkw=Akw[ibn][ish,:,:].max()
|
||||
minAkw=Akw[ibn][ish,:,:].min()
|
||||
|
||||
f=open('Akw_'+ibn+'_proj'+str(ish)+'.dat','w')
|
||||
f = open('Akw_'+sp+'_proj'+str(ish)+'.dat','w')
|
||||
|
||||
for ik in range(self.n_k):
|
||||
for iom in range(n_om):
|
||||
if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):
|
||||
if invert_Akw:
|
||||
Akw[ibn][ish,ik,iom] = 1.0/(minAkw-maxAkw)*(Akw[ibn][ish,ik,iom] - maxAkw)
|
||||
if shift > 0.0001:
|
||||
f.write('%s %s\n'%(mesh[iom],Akw[ibn][ish,ik,iom]))
|
||||
if plot_shift > 0.0001:
|
||||
f.write('%s %s\n'%(mesh[iom],Akw[sp][ish,ik,iom]))
|
||||
else:
|
||||
f.write('%s %s %s\n'%(ik,mesh[iom],Akw[ibn][ish,ik,iom]))
|
||||
|
||||
f.write('%s %s %s\n'%(ik,mesh[iom],Akw[sp][ish,ik,iom]))
|
||||
f.write('\n')
|
||||
|
||||
f.close()
|
||||
|
||||
return Akw
|
||||
|
||||
def partial_charges(self,beta=40):
|
||||
def partial_charges(self,beta=40,mu=None,with_Sigma=True,with_dc=True):
|
||||
"""Calculates the orbitally-resolved density matrix for all the orbitals considered in the input.
|
||||
The theta-projectors are used, hence case.parproj data is necessary"""
|
||||
|
||||
value_read = self.read_parproj_input_from_hdf()
|
||||
things_to_read = ['dens_mat_below','n_parproj','proj_mat_all','rot_mat_all','rot_mat_all_time_inv']
|
||||
value_read = self.read_input_from_hdf(subgrp=self.parproj_data,things_to_read = things_to_read)
|
||||
if not value_read: return value_read
|
||||
if self.symm_op: self.symmpar = Symmetry(self.hdf_file,subgroup=self.symmpar_data)
|
||||
|
||||
# Density matrix in the window
|
||||
spn = self.spin_block_names[self.SO]
|
||||
ntoi = self.spin_names_to_ind[self.SO]
|
||||
self.dens_mat_window = [ [numpy.zeros([self.shells[ish]['dim'],self.shells[ish]['dim']],numpy.complex_) for ish in range(self.n_shells)]
|
||||
for isp in range(len(spn)) ] # init the density matrix
|
||||
|
||||
mu = self.chemical_potential
|
||||
GFStruct_proj = [ [ (sp, range(self.shells[i]['dim'])) for sp in spn ] for i in range(self.n_shells) ]
|
||||
if hasattr(self,"Sigma_imp_iw"):
|
||||
Gproj = [BlockGf(name_block_generator = [ (block,GfImFreq(indices = inner, mesh = self.Sigma_imp_iw[0].mesh)) for block,inner in GFStruct_proj[ish] ], make_copies = False)
|
||||
# Density matrix in the window
|
||||
self.dens_mat_window = [ [ numpy.zeros([self.shells[ish]['dim'],self.shells[ish]['dim']],numpy.complex_)
|
||||
for ish in range(self.n_shells) ]
|
||||
for isp in range(len(spn)) ]
|
||||
# Set up G_loc
|
||||
gf_struct_parproj = [ [ (sp, range(self.shells[ish]['dim'])) for sp in spn ]
|
||||
for ish in range(self.n_shells) ]
|
||||
if with_Sigma:
|
||||
G_loc = [ BlockGf(name_block_generator = [ (block,GfImFreq(indices = inner, mesh = self.Sigma_imp_iw[0].mesh))
|
||||
for block,inner in gf_struct_parproj[ish] ], make_copies = False)
|
||||
for ish in range(self.n_shells)]
|
||||
beta = self.Sigma_imp_iw[0].mesh.beta
|
||||
else:
|
||||
Gproj = [BlockGf(name_block_generator = [ (block,GfImFreq(indices = inner, beta = beta)) for block,inner in GFStruct_proj[ish] ], make_copies = False)
|
||||
G_loc = [ BlockGf(name_block_generator = [ (block,GfImFreq(indices = inner, beta = beta))
|
||||
for block,inner in gf_struct_parproj[ish] ], make_copies = False)
|
||||
for ish in range(self.n_shells)]
|
||||
|
||||
for ish in range(self.n_shells): Gproj[ish].zero()
|
||||
for ish in range(self.n_shells): G_loc[ish].zero()
|
||||
|
||||
ikarray = numpy.array(range(self.n_k))
|
||||
|
||||
for ik in mpi.slice_array(ikarray):
|
||||
G_latt_iw = self.lattice_gf(ik=ik,mu=mu,iw_or_w="iw",beta=beta)
|
||||
G_latt_iw *= self.bz_weights[ik]
|
||||
|
||||
G_latt_iw = self.lattice_gf(ik=ik,mu=mu,iw_or_w="iw",beta=beta,with_Sigma=with_Sigma,with_dc=with_dc)
|
||||
G_latt_iw *= self.bz_weights[ik]
|
||||
for ish in range(self.n_shells):
|
||||
tmp = Gproj[ish].copy()
|
||||
tmp = G_loc[ish].copy()
|
||||
for ir in range(self.n_parproj[ish]):
|
||||
for bname,gf in tmp: tmp[bname] << self.downfold(ik,ish,bname,G_latt_iw[bname],gf,shells='all',ir=ir)
|
||||
Gproj[ish] += tmp
|
||||
G_loc[ish] += tmp
|
||||
|
||||
#collect data from mpi:
|
||||
# Collect data from mpi:
|
||||
for ish in range(self.n_shells):
|
||||
Gproj[ish] << mpi.all_reduce(mpi.world, Gproj[ish], lambda x,y : x+y)
|
||||
G_loc[ish] << mpi.all_reduce(mpi.world, G_loc[ish], lambda x,y : x+y)
|
||||
mpi.barrier()
|
||||
|
||||
|
||||
# Symmetrisation:
|
||||
if self.symm_op != 0: Gproj = self.symmpar.symmetrize(Gproj)
|
||||
# Symmetrize and rotate to local coord. system if needed:
|
||||
if self.symm_op != 0: G_loc = self.symmpar.symmetrize(G_loc)
|
||||
if self.use_rotations:
|
||||
for ish in range(self.n_shells):
|
||||
for bname,gf in G_loc[ish]: G_loc[ish][bname] << self.rotloc(ish,gf,direction='toLocal',shells='all')
|
||||
|
||||
for ish in range(self.n_shells):
|
||||
|
||||
# Rotation to local:
|
||||
if self.use_rotations:
|
||||
for bname,gf in Gproj[ish]: Gproj[ish][bname] << self.rotloc(ish,gf,direction='toLocal',shells='all')
|
||||
|
||||
isp = 0
|
||||
for bname,gf in Gproj[ish]: #dmg.append(Gproj[ish].density()[bname])
|
||||
self.dens_mat_window[isp][ish] = Gproj[ish].density()[bname]
|
||||
for bname,gf in G_loc[ish]:
|
||||
self.dens_mat_window[isp][ish] = G_loc[ish].density()[bname]
|
||||
isp += 1
|
||||
|
||||
# add Density matrices to get the total:
|
||||
dens_mat = [ [ self.dens_mat_below[ntoi[spn[isp]]][ish]+self.dens_mat_window[isp][ish] for ish in range(self.n_shells)]
|
||||
# Add density matrices to get the total:
|
||||
dens_mat = [ [ self.dens_mat_below[ntoi[spn[isp]]][ish] + self.dens_mat_window[isp][ish]
|
||||
for ish in range(self.n_shells) ]
|
||||
for isp in range(len(spn)) ]
|
||||
|
||||
return dens_mat
|
||||
@ -431,7 +432,6 @@ class SumkDFTTools(SumkDFT):
|
||||
if self.SP == 1 and self.SO == 0:
|
||||
f1 = open('hamup.dat','w')
|
||||
f2 = open('hamdn.dat','w')
|
||||
|
||||
for ik in range(self.n_k):
|
||||
for i in range(self.n_orbitals[ik,0]):
|
||||
f1.write('%s %s\n'%(ik,self.hopping[ik,0,i,i].real))
|
||||
@ -668,4 +668,3 @@ class SumkDFTTools(SumkDFT):
|
||||
fermi distribution at x = omega * beta
|
||||
"""
|
||||
return 1.0/(numpy.exp(x)+1)
|
||||
|
||||
|
||||
@ -27,7 +27,7 @@ from pytriqs.applications.dft.sumk_dft_tools import SumkDFTTools
|
||||
SK = SumkDFTTools(hdf_file = 'SrVO3.h5')
|
||||
|
||||
dm = SK.density_matrix(method = 'using_gf', beta = 40)
|
||||
dm_pc = SK.partial_charges(40)
|
||||
dm_pc = SK.partial_charges(beta=40,with_Sigma=False,with_dc=False)
|
||||
|
||||
ar = HDFArchive('sumkdft_basic.output.h5','w')
|
||||
ar['dm'] = dm
|
||||
|
||||
Loading…
Reference in New Issue
Block a user