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https://github.com/triqs/dft_tools
synced 2024-12-22 04:13:47 +01:00
Shortened calc_density_correction, more tidying up
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Priyanka Seth
parent
a7f2a5096f
commit
0114562baa
@ -1,9 +1,7 @@
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* realfreq --> w?
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* matsubara --> iw?
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Changed the following:
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* remove inequiv_shells from sumk_lda, modify update_archive scripts
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==========================
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Substitutions:
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* <<= --> <<
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* retval -> read_value
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* Gupf -> G_upfold
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@ -16,7 +14,6 @@ Changed the following:
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SumK_LDA -> dft_input
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dft_band_input
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SymmCorr -> dft_symmcorr_input
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SumK_LDA_ParProj -> dft_parproj_input
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SymmPar -> dft_symmpar_input
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@ -37,6 +34,7 @@ symm_par_data -> symmpar_data
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**********
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* separated read_fortran_file, __repack, inequiv_shells into new converter_tools class from which hk and wien converters are derived
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* truncated write loops in calc_density_correction
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* moved find_dc, find_mu_nonint, check_projectors, sorts_of_atoms,
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number_of_atoms to end, not to be documented.
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@ -120,6 +120,9 @@ class SumkLDA:
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things_to_save=['chemical_potential','dc_imp','dc_energ','h_field']
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self.save(things_to_save)
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################
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# HDF5 FUNCTIONS
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################
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def read_input_from_hdf(self, subgrp, things_to_read=[], optional_things=[]):
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"""
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@ -165,7 +168,7 @@ class SumkLDA:
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subgroup_present = mpi.bcast(subgroup_present)
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value_read = mpi.bcast(value_read)
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return (subgroup_present, value_read)
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return subgroup_present, value_read
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def save(self,things_to_save):
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@ -181,6 +184,9 @@ class SumkLDA:
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mpi.report("%s not found, and so not stored."%it)
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del ar
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################
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# CORE FUNCTIONS
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################
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def downfold(self,ik,icrsh,sig,gf_to_downfold,gf_inp):
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"""Downfolding a block of the Greens function"""
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@ -189,8 +195,9 @@ class SumkLDA:
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isp = self.names_to_ind[self.SO][sig] # get spin index for proj. matrices
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dim = self.corr_shells[icrsh][3]
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n_orb = self.n_orbitals[ik,isp]
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projmat = self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb]
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gf_downfolded.from_L_G_R(self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb],gf_to_downfold,self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb].conjugate().transpose()) # downfolding G
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gf_downfolded.from_L_G_R(projmat,gf_to_downfold,projmat.conjugate().transpose())
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return gf_downfolded
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@ -199,12 +206,12 @@ class SumkLDA:
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"""Upfolding a block of the Greens function"""
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gf_upfolded = gf_inp.copy()
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isp = self.names_to_ind[self.SO][sig] # get spin index for proj. matrices
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dim = self.corr_shells[icrsh][3]
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n_orb = self.n_orbitals[ik,isp]
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projmat = self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb]
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gf_upfolded.from_L_G_R(self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb].conjugate().transpose(),gf_to_upfold,self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb])
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gf_upfolded.from_L_G_R(projmat.conjugate().transpose(),gf_to_upfold,projmat)
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return gf_upfolded
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@ -216,6 +223,7 @@ class SumkLDA:
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assert ((direction=='toLocal')or(direction=='toGlobal')),"Give direction 'toLocal' or 'toGlobal' in rotloc!"
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gf_rotated = gf_to_rotate.copy()
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if (direction=='toGlobal'):
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if ((self.rot_mat_time_inv[icrsh]==1) and (self.SO)):
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@ -226,7 +234,7 @@ class SumkLDA:
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elif (direction=='toLocal'):
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if ((self.rot_mat_time_inv[icrsh]==1)and(self.SO)):
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if ((self.rot_mat_time_inv[icrsh]==1) and (self.SO)):
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gf_rotated << gf_rotated.transpose()
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gf_rotated.from_L_G_R(self.rot_mat[icrsh].transpose(),gf_rotated,self.rot_mat[icrsh].conjugate())
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else:
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@ -790,8 +798,10 @@ class SumkLDA:
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def find_mu(self, precision = 0.01):
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"""Searches for mu in order to give the desired charge
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A desired precision can be specified in precision."""
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"""
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Searches for mu in order to give the desired charge
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A desired precision can be specified in precision.
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"""
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F = lambda mu : self.total_density(mu = mu)
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@ -809,7 +819,7 @@ class SumkLDA:
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def extract_G_loc(self, mu=None, with_Sigma = True):
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"""
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extracts the local downfolded Green function at the chemical potential of the class.
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Extracts the local downfolded Green function at the chemical potential of the class.
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At the end, the local G is rotated from the global coordinate system to the local system.
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if with_Sigma = False: Sigma is not included => non-interacting local GF
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"""
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@ -827,7 +837,6 @@ class SumkLDA:
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S = self.lattice_gf_matsubara(ik=ik,mu=mu,with_Sigma = with_Sigma, beta = beta)
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S *= self.bz_weights[ik]
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for icrsh in xrange(self.n_corr_shells):
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tmp = Gloc[icrsh].copy() # init temporary storage
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for sig,gf in tmp: tmp[sig] << self.downfold(ik,icrsh,sig,S[sig],gf)
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@ -883,7 +892,6 @@ class SumkLDA:
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def calc_density_correction(self,filename = 'dens_mat.dat'):
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""" Calculates the density correction in order to feed it back to the DFT calculations."""
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assert (type(filename)==StringType), "filename has to be a string!"
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ntoi = self.names_to_ind[self.SO]
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@ -901,14 +909,11 @@ class SumkLDA:
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dens[ib] = 0.0
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for ik in mpi.slice_array(ikarray):
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S = self.lattice_gf_matsubara(ik=ik,mu=self.chemical_potential)
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for sig,g in S:
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deltaN[sig][ik] = S[sig].density()
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dens[sig] += self.bz_weights[ik] * S[sig].total_density()
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#put mpi Barrier:
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for sig in deltaN:
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for ik in range(self.n_k):
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@ -916,7 +921,6 @@ class SumkLDA:
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dens[sig] = mpi.all_reduce(mpi.world,dens[sig],lambda x,y : x+y)
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mpi.barrier()
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# now save to file:
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if (mpi.is_master_node()):
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if (self.SP==0):
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@ -930,7 +934,9 @@ class SumkLDA:
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# write beta in ryderg-1
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f.write("%.14f\n"%(S.mesh.beta*self.energy_unit))
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if (self.SP!=0): f1.write("%.14f\n"%(S.mesh.beta*self.energy_unit))
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if (self.SP==0):
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if (self.SP==0): # no spin-polarization
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for ik in range(self.n_k):
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f.write("%s\n"%self.n_orbitals[ik,0])
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for inu in range(self.n_orbitals[ik,0]):
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@ -941,41 +947,22 @@ class SumkLDA:
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f.write("\n")
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f.write("\n")
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f.close()
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elif ((self.SP==1)and(self.SO==0)):
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for ik in range(self.n_k):
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f.write("%s\n"%self.n_orbitals[ik,0])
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for inu in range(self.n_orbitals[ik,0]):
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for imu in range(self.n_orbitals[ik,0]):
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f.write("%.14f %.14f "%(deltaN['up'][ik][inu,imu].real,deltaN['up'][ik][inu,imu].imag))
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f.write("\n")
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f.write("\n")
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f.close()
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for ik in range(self.n_k):
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f1.write("%s\n"%self.n_orbitals[ik,1])
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for inu in range(self.n_orbitals[ik,1]):
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for imu in range(self.n_orbitals[ik,1]):
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f1.write("%.14f %.14f "%(deltaN['down'][ik][inu,imu].real,deltaN['down'][ik][inu,imu].imag))
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f1.write("\n")
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f1.write("\n")
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f1.close()
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else:
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for ik in range(self.n_k):
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f.write("%s\n"%self.n_orbitals[ik,0])
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for inu in range(self.n_orbitals[ik,0]):
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for imu in range(self.n_orbitals[ik,0]):
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f.write("%.14f %.14f "%(deltaN['ud'][ik][inu,imu].real,deltaN['ud'][ik][inu,imu].imag))
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f.write("\n")
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f.write("\n")
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f.close()
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for ik in range(self.n_k):
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f1.write("%s\n"%self.n_orbitals[ik,0])
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for inu in range(self.n_orbitals[ik,0]):
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for imu in range(self.n_orbitals[ik,0]):
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f1.write("%.14f %.14f "%(deltaN['ud'][ik][inu,imu].real,deltaN['ud'][ik][inu,imu].imag))
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f1.write("\n")
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f1.write("\n")
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f1.close()
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elif (self.SP==1): # with spin-polarization
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# dict of filename : (spin index, block_name)
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if self.SO==0: to_write = {f: (0, 'up'), f1: (1, 'down')}
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if self.SO==1: to_write = {f: (0, 'ud'), f1: (0, 'ud')}
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for fout in to_write.iterkeys():
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isp, bn = to_write[fout]
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for ik in range(self.n_k):
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fout.write("%s\n"%self.n_orbitals[ik,isp])
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for inu in range(self.n_orbitals[ik,isp]):
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for imu in range(self.n_orbitals[ik,isp]):
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fout.write("%.14f %.14f "%(deltaN[bn][ik][inu,imu].real,deltaN[bn][ik][inu,imu].imag))
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fout.write("\n")
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fout.write("\n")
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fout.close()
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return deltaN, dens
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@ -985,6 +972,7 @@ class SumkLDA:
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# FIXME LEAVE UNDOCUMENTED
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################
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# FIXME Merge with find_mu?
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def find_mu_nonint(self, dens_req, orb = None, beta = 40, precision = 0.01):
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def F(mu):
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