mirror of
https://github.com/triqs/dft_tools
synced 2024-06-01 02:45:33 +02:00
Change execs to setattr, getattr, etc
This commit is contained in:
Priyanka Seth
parent
abd087e674
commit
9793daf86b
Binary file not shown.
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@ -1,2 +1,19 @@
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* realfreq --> w?
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* matsubara --> iw?
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Changed the following:
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* <<= --> <<
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* retval -> read_value
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* Gupf -> G_upfold
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* read_symmetry_input -> convert_symmetry_input
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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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* replaced all instances of
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exec "self.%s = mpi.bcast(self.%s)"%(it,it)
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with
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setattr(self,it,mpi.bcast(getattr(self,it))
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* replaced long archive saves in converters by setattr construction
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* removed G_upfolded_id -- looked redundant
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@ -76,6 +76,7 @@ def U_matrix_kanamori(n_orb, U_int, J_hund):
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return U, Uprime
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#FIXME WIEN CONVENTION first eg then t2g
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# Get t2g or eg components
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def t2g_submatrix(U):
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"""Return only the t2g part of the full d-manifold two- or four-index U matrix."""
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@ -169,7 +169,7 @@ class HkConverter:
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for isp in range(n_spin_blocs):
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for ik in xrange(n_k) :
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no = n_orbitals[ik,isp]
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# IF TRUE, FIRST READ ALL REAL COMPONENTS OF ONE kPOINT, OTHERWISE TUPLE OF real,im
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if (first_real_part_matrix):
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for i in xrange(no):
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@ -201,18 +201,9 @@ class HkConverter:
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hopping[ik,isp,i,j] += R.next() * 1j
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if ((only_upper_triangle)and(i!=j)): hopping[ik,isp,j,i] = hopping[ik,isp,i,j].conjugate()
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# keep some things that we need for reading parproj:
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self.n_shells = n_shells
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self.shells = shells
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self.n_corr_shells = n_corr_shells
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self.corr_shells = corr_shells
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self.n_spin_blocs = n_spin_blocs
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self.n_orbitals = n_orbitals
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self.n_k = n_k
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self.SO = SO
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self.SP = SP
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self.energy_unit = energy_unit
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things_to_set = ['n_shells','shells','n_corr_shells','corr_shells','n_spin_blocs','n_orbitals','n_k','SO','SP','energy_unit']
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for it in things_to_set: setattr(self,it,locals()[it])
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except StopIteration : # a more explicit error if the file is corrupted.
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raise "HK Converter : reading file lda_file failed!"
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@ -224,32 +215,11 @@ class HkConverter:
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if not (self.lda_subgrp in ar): ar.create_group(self.lda_subgrp)
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# The subgroup containing the data. If it does not exist, it is created.
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# If it exists, the data is overwritten!!!
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ar[self.lda_subgrp]['energy_unit'] = energy_unit
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ar[self.lda_subgrp]['n_k'] = n_k
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ar[self.lda_subgrp]['k_dep_projection'] = k_dep_projection
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ar[self.lda_subgrp]['SP'] = SP
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ar[self.lda_subgrp]['SO'] = SO
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ar[self.lda_subgrp]['charge_below'] = charge_below
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ar[self.lda_subgrp]['density_required'] = density_required
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ar[self.lda_subgrp]['symm_op'] = symm_op
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ar[self.lda_subgrp]['n_shells'] = n_shells
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ar[self.lda_subgrp]['shells'] = shells
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ar[self.lda_subgrp]['n_corr_shells'] = n_corr_shells
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ar[self.lda_subgrp]['corr_shells'] = corr_shells
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ar[self.lda_subgrp]['use_rotations'] = use_rotations
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ar[self.lda_subgrp]['rot_mat'] = rot_mat
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ar[self.lda_subgrp]['rot_mat_time_inv'] = rot_mat_time_inv
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ar[self.lda_subgrp]['n_reps'] = n_reps
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ar[self.lda_subgrp]['dim_reps'] = dim_reps
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ar[self.lda_subgrp]['T'] = T
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ar[self.lda_subgrp]['n_orbitals'] = n_orbitals
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ar[self.lda_subgrp]['proj_mat'] = proj_mat
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ar[self.lda_subgrp]['bz_weights'] = bz_weights
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ar[self.lda_subgrp]['hopping'] = hopping
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del ar
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things_to_save = ['energy_unit','n_k','k_dep_projection','SP','SO','charge_below','density_required',
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'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat',
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'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping']
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for it in things_to_save: ar[self.lda_subgrp][it] = locals()[it]
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del ar
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@ -300,4 +270,3 @@ class HkConverter:
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self.n_inequiv_corr_shells += 1
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tmp.append( lst[i+1][1:3] )
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self.invshellmap.append(i+1)
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@ -191,16 +191,8 @@ class Wien2kConverter:
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hopping[ik,isp,i,i] = R.next() * energy_unit
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# keep some things that we need for reading parproj:
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self.n_shells = n_shells
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self.shells = shells
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self.n_corr_shells = n_corr_shells
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self.corr_shells = corr_shells
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self.n_spin_blocs = n_spin_blocs
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self.n_orbitals = n_orbitals
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self.n_k = n_k
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self.SO = SO
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self.SP = SP
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self.energy_unit = energy_unit
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things_to_set = ['n_shells','shells','n_corr_shells','corr_shells','n_spin_blocs','n_orbitals','n_k','SO','SP','energy_unit']
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for it in things_to_set: setattr(self,it,locals()[it])
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except StopIteration : # a more explicit error if the file is corrupted.
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raise "Wien2k_converter : reading file lda_file failed!"
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@ -212,35 +204,16 @@ class Wien2kConverter:
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if not (self.lda_subgrp in ar): ar.create_group(self.lda_subgrp)
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# The subgroup containing the data. If it does not exist, it is created.
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# If it exists, the data is overwritten!!!
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ar[self.lda_subgrp]['energy_unit'] = energy_unit
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ar[self.lda_subgrp]['n_k'] = n_k
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ar[self.lda_subgrp]['k_dep_projection'] = k_dep_projection
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ar[self.lda_subgrp]['SP'] = SP
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ar[self.lda_subgrp]['SO'] = SO
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ar[self.lda_subgrp]['charge_below'] = charge_below
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ar[self.lda_subgrp]['density_required'] = density_required
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ar[self.lda_subgrp]['symm_op'] = symm_op
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ar[self.lda_subgrp]['n_shells'] = n_shells
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ar[self.lda_subgrp]['shells'] = shells
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ar[self.lda_subgrp]['n_corr_shells'] = n_corr_shells
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ar[self.lda_subgrp]['corr_shells'] = corr_shells
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ar[self.lda_subgrp]['use_rotations'] = use_rotations
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ar[self.lda_subgrp]['rot_mat'] = rot_mat
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ar[self.lda_subgrp]['rot_mat_time_inv'] = rot_mat_time_inv
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ar[self.lda_subgrp]['n_reps'] = n_reps
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ar[self.lda_subgrp]['dim_reps'] = dim_reps
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ar[self.lda_subgrp]['T'] = T
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ar[self.lda_subgrp]['n_orbitals'] = n_orbitals
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ar[self.lda_subgrp]['proj_mat'] = proj_mat
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ar[self.lda_subgrp]['bz_weights'] = bz_weights
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ar[self.lda_subgrp]['hopping'] = hopping
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things_to_save = ['energy_unit','n_k','k_dep_projection','SP','SO','charge_below','density_required',
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'symm_op','n_shells','shells','n_corr_shells','corr_shells','use_rotations','rot_mat',
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'rot_mat_time_inv','n_reps','dim_reps','T','n_orbitals','proj_mat','bz_weights','hopping']
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for it in things_to_save: ar[self.lda_subgrp][it] = locals()[it]
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del ar
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# Symmetries are used,
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# Now do the symmetries for correlated orbitals:
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self.read_symmetry_input(orbits=corr_shells,symm_file=self.symm_file,symm_subgrp=self.symm_subgrp,SO=SO,SP=SP)
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self.convert_symmetry_input(orbits=corr_shells,symm_file=self.symm_file,symm_subgrp=self.symm_subgrp,SO=SO,SP=SP)
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def convert_parproj_input(self, par_proj_subgrp='SumK_LDA_ParProj', symm_par_subgrp='SymmPar'):
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@ -318,13 +291,13 @@ class Wien2kConverter:
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if not (self.par_proj_subgrp in ar): ar.create_group(self.par_proj_subgrp)
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# The subgroup containing the data. If it does not exist, it is created.
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# If it exists, the data is overwritten!!!
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thingstowrite = ['dens_mat_below','n_parproj','proj_mat_pc','rot_mat_all','rot_mat_all_time_inv']
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for it in thingstowrite: exec "ar['%s']['%s'] = %s"%(self.par_proj_subgrp,it,it)
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things_to_save = ['dens_mat_below','n_parproj','proj_mat_pc','rot_mat_all','rot_mat_all_time_inv']
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for it in things_to_save: ar[self.par_proj_subgrp][it] = locals()[it]
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del ar
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# Symmetries are used,
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# Now do the symmetries for all orbitals:
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self.read_symmetry_input(orbits=self.shells,symm_file=self.symmpar_file,symm_subgrp=self.symm_par_subgrp,SO=self.SO,SP=self.SP)
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self.convert_symmetry_input(orbits=self.shells,symm_file=self.symmpar_file,symm_subgrp=self.symm_par_subgrp,SO=self.SO,SP=self.SP)
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def convert_bands_input(self, bands_subgrp = 'SumK_LDA_Bands'):
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@ -411,15 +384,13 @@ class Wien2kConverter:
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# The subgroup containing the data. If it does not exist, it is created.
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# If it exists, the data is overwritten!!!
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thingstowrite = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc']
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for it in thingstowrite: exec "ar['%s']['%s'] = %s"%(self.bands_subgrp,it,it)
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things_to_save = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc']
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for it in things_to_save: ar[self.bands_subgrp][it] = locals()[it]
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del ar
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def read_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP):
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def convert_symmetry_input(self, orbits, symm_file, symm_subgrp, SO, SP):
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"""
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Reads input for the symmetrisations from symm_file, which is case.sympar or case.symqmc.
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"""
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@ -453,9 +424,6 @@ class Wien2kConverter:
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for j in xrange(orbits[orb][3]):
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mat[in_s][orb][i,j] += 1j * R.next() # imaginary part
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# determine the inequivalent shells:
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#SHOULD BE FINALLY REMOVED, PUT IT FOR ALL ORBITALS!!!!! (PS: FIXME?)
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#self.inequiv_shells(orbits)
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mat_tinv = [numpy.identity(orbits[orb][3],numpy.complex_)
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for orb in range(n_orbits)]
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@ -479,8 +447,8 @@ class Wien2kConverter:
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# Save it to the HDF:
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ar=HDFArchive(self.hdf_file,'a')
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if not (symm_subgrp in ar): ar.create_group(symm_subgrp)
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thingstowrite = ['n_s','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv']
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for it in thingstowrite: exec "ar['%s']['%s'] = %s"%(symm_subgrp,it,it)
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things_to_save = ['n_s','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv']
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for it in things_to_save: ar[symm_subgrp][it] = locals()[it]
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del ar
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@ -531,4 +499,3 @@ class Wien2kConverter:
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self.n_inequiv_corr_shells += 1
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tmp.append( lst[i+1][1:3] )
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self.invshellmap.append(i+1)
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@ -27,10 +27,6 @@ import pytriqs.utility.dichotomy as dichotomy
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from pytriqs.gf.local import *
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from pytriqs.archive import *
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import pytriqs.utility.mpi as mpi
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from math import cos,sin
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# FIXME PS: This isn't used it seems
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# from pytriqs.operators.operators2 import *
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class SumkLDA:
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"""This class provides a general SumK method for combining ab-initio code and pytriqs."""
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@ -133,9 +129,9 @@ class SumkLDA:
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"""
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read_value = True
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# init variables on all nodes:
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for it in things_to_read: exec "self.%s = 0"%it
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for it in optional_things: exec "self.%s = 0"%it
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# init variables on all nodes to ensure mpi broadcast works at the end
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for it in things_to_read: setattr(self,it,0)
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for it in optional_things: setattr(self,it,0)
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if (mpi.is_master_node()):
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ar=HDFArchive(self.hdf_file,'a')
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@ -143,7 +139,7 @@ class SumkLDA:
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# first read the necessary things:
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for it in things_to_read:
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if (it in ar[subgrp]):
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exec "self.%s = ar['%s']['%s']"%(it,subgrp,it)
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setattr(self,it,ar[subgrp][it])
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else:
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mpi.report("Loading %s failed!"%it)
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read_value = False
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@ -153,7 +149,7 @@ class SumkLDA:
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read_value = {}
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for it in optional_things:
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if (it in ar[subgrp]):
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exec "self.%s = ar['%s']['%s']"%(it,subgrp,it)
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setattr(self,it,ar[subgrp][it])
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read_value['%s'%it] = True
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else:
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read_value['%s'%it] = False
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@ -164,9 +160,8 @@ class SumkLDA:
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del ar
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# now do the broadcasting:
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for it in things_to_read: exec "self.%s = mpi.bcast(self.%s)"%(it,it)
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for it in optional_things: exec "self.%s = mpi.bcast(self.%s)"%(it,it)
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for it in things_to_read: setattr(self,it,mpi.bcast(getattr(self,it)))
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for it in optional_things: setattr(self,it,mpi.bcast(getattr(self,it)))
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read_value = mpi.bcast(read_value)
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@ -178,11 +173,9 @@ class SumkLDA:
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"""Saves some quantities into an HDF5 arxiv"""
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if not (mpi.is_master_node()): return # do nothing on nodes
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ar=HDFArchive(self.hdf_file,'a')
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ar[self.lda_data]['chemical_potential'] = self.chemical_potential
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ar[self.lda_data]['dc_energ'] = self.dc_energ
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ar[self.lda_data]['dc_imp'] = self.dc_imp
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things_to_save=['chemical_potential','dc_imp','dc_energ']
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for it in things_to_save: ar[self.lda_data][it] = getattr(self,it)
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del ar
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@ -190,7 +183,6 @@ class SumkLDA:
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"""Loads some quantities from an HDF5 arxiv"""
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things_to_read=['chemical_potential','dc_imp','dc_energ']
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read_value = self.read_input_from_hdf(subgrp=self.lda_data,things_to_read=things_to_read)
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return read_value
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@ -259,51 +251,17 @@ class SumkLDA:
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if (with_Sigma):
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stmp = self.add_dc()
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beta = self.Sigma_imp[0].mesh.beta #override beta if Sigma is present
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beta = self.Sigma_imp[0].mesh.beta # override beta if Sigma is present
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#
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# if (self.G_upfold is None):
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# # first setting up of G_upfold
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# BS = [ range(self.n_orbitals[ik,ntoi[ib]]) for ib in bln ]
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# gf_struct = [ (bln[ib], BS[ib]) for ib in range(self.n_spin_blocks_gf[self.SO]) ]
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# a_list = [a for a,al in gf_struct]
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# if (with_Sigma): #take the mesh from Sigma if necessary
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# glist = lambda : [ GfImFreq(indices = al, mesh = self.Sigma_imp[0].mesh) for a,al in gf_struct]
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# else:
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# glist = lambda : [ GfImFreq(indices = al, beta = beta) for a,al in gf_struct]
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# self.G_upfold = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
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# self.G_upfold.zero()
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# self.G_upfold_id = self.G_upfold.copy()
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# self.G_upfold_id << iOmega_n
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#
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# GFsize = [ gf.N1 for sig,gf in self.G_upfold]
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# unchangedsize = all( [ self.n_orbitals[ik,ntoi[bln[ib]]]==GFsize[ib]
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# for ib in range(self.n_spin_blocks_gf[self.SO]) ] )
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#
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# if ((not unchangedsize)or(self.G_upfold.mesh.beta!=beta)):
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# BS = [ range(self.n_orbitals[ik,ntoi[ib]]) for ib in bln ]
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# gf_struct = [ (bln[ib], BS[ib]) for ib in range(self.n_spin_blocks_gf[self.SO]) ]
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# a_list = [a for a,al in gf_struct]
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# if (with_Sigma):
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# glist = lambda : [ GfImFreq(indices = al, mesh = self.Sigma_imp[0].mesh) for a,al in gf_struct]
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# else:
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# glist = lambda : [ GfImFreq(indices = al, beta = beta) for a,al in gf_struct]
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# self.G_upfold = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
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# self.G_upfold.zero()
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# self.G_upfold_id = self.G_upfold.copy()
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# self.G_upfold_id << iOmega_n
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#
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||||
###
|
||||
# FIXME PS Remove commented out code above if this works
|
||||
# Do we need to set up G_upfold?
|
||||
set_up_G_upfold = False
|
||||
if self.G_upfold == None:
|
||||
set_up_G_upfold = False # assume not
|
||||
if self.G_upfold == None: # yes if not G_upfold provided
|
||||
set_up_G_upfold = True
|
||||
else:
|
||||
else: # yes if inconsistencies present in existing G_upfold
|
||||
GFsize = [ gf.N1 for sig,gf in self.G_upfold]
|
||||
unchangedsize = all( [ self.n_orbitals[ik,ntoi[bln[ib]]]==GFsize[ib]
|
||||
for ib in range(self.n_spin_blocks_gf[self.SO]) ] )
|
||||
if ((not unchangedsize)or(self.G_upfold.mesh.beta!=beta)): set_up_G_upfold = True
|
||||
if ( (not unchangedsize) or (self.G_upfold.mesh.beta != beta) ): set_up_G_upfold = True
|
||||
|
||||
# Set up G_upfold
|
||||
if set_up_G_upfold:
|
||||
|
|
@ -316,13 +274,9 @@ class SumkLDA:
|
|||
glist = lambda : [ GfImFreq(indices = al, beta = beta) for a,al in gf_struct]
|
||||
self.G_upfold = BlockGf(name_list = a_list, block_list = glist(),make_copies=False)
|
||||
self.G_upfold.zero()
|
||||
self.G_upfold_id = self.G_upfold.copy()
|
||||
self.G_upfold_id << iOmega_n
|
||||
###
|
||||
|
||||
self.G_upfold << iOmega_n
|
||||
idmat = [numpy.identity(self.n_orbitals[ik,ntoi[bl]],numpy.complex_) for bl in bln]
|
||||
|
||||
self.G_upfold << self.G_upfold_id
|
||||
M = copy.deepcopy(idmat)
|
||||
for ibl in range(self.n_spin_blocks_gf[self.SO]):
|
||||
ind = ntoi[bln[ibl]]
|
||||
|
|
@ -868,33 +822,6 @@ class SumkLDA:
|
|||
return self.chemical_potential
|
||||
|
||||
|
||||
#FIXME NOT USED!
|
||||
def find_mu_nonint(self, dens_req, orb = None, beta = 40, precision = 0.01):
|
||||
|
||||
def F(mu):
|
||||
#gnonint = self.nonint_G(beta=beta,mu=mu)
|
||||
gnonint = self.extract_G_loc(mu=mu,with_Sigma=False)
|
||||
|
||||
if (orb is None):
|
||||
dens = 0.0
|
||||
for ish in range(self.n_inequiv_corr_shells):
|
||||
dens += gnonint[ish].total_density()
|
||||
else:
|
||||
dens = gnonint[orb].total_density()
|
||||
|
||||
return dens
|
||||
|
||||
|
||||
self.chemical_potential = dichotomy.dichotomy(function = F,
|
||||
x_init = self.chemical_potential, y_value = dens_req,
|
||||
precision_on_y = precision, delta_x=0.5,
|
||||
max_loops = 100, x_name="chemical_potential", y_name= "Local Density",
|
||||
verbosity = 3)[0]
|
||||
|
||||
return self.chemical_potential
|
||||
|
||||
|
||||
|
||||
def extract_G_loc(self, mu=None, with_Sigma = True):
|
||||
"""
|
||||
extracts the local downfolded Green function at the chemical potential of the class.
|
||||
|
|
@ -1073,6 +1000,32 @@ class SumkLDA:
|
|||
# FIXME LEAVE UNDOCUMENTED
|
||||
################
|
||||
|
||||
def find_mu_nonint(self, dens_req, orb = None, beta = 40, precision = 0.01):
|
||||
|
||||
def F(mu):
|
||||
#gnonint = self.nonint_G(beta=beta,mu=mu)
|
||||
gnonint = self.extract_G_loc(mu=mu,with_Sigma=False)
|
||||
|
||||
if (orb is None):
|
||||
dens = 0.0
|
||||
for ish in range(self.n_inequiv_corr_shells):
|
||||
dens += gnonint[ish].total_density()
|
||||
else:
|
||||
dens = gnonint[orb].total_density()
|
||||
|
||||
return dens
|
||||
|
||||
|
||||
self.chemical_potential = dichotomy.dichotomy(function = F,
|
||||
x_init = self.chemical_potential, y_value = dens_req,
|
||||
precision_on_y = precision, delta_x=0.5,
|
||||
max_loops = 100, x_name="chemical_potential", y_name= "Local Density",
|
||||
verbosity = 3)[0]
|
||||
|
||||
return self.chemical_potential
|
||||
|
||||
|
||||
|
||||
def find_dc(self,orb,guess,dens_mat,dens_req=None,precision=0.01):
|
||||
"""Searches for DC in order to fulfill charge neutrality.
|
||||
If dens_req is given, then DC is set such that the LOCAL charge of orbital
|
||||
|
|
|
|||
|
|
@ -242,8 +242,8 @@ class SumkLDATools(SumkLDA):
|
|||
Reads the data for the partial projectors from the HDF file
|
||||
"""
|
||||
|
||||
thingstoread = ['dens_mat_below','n_parproj','proj_mat_pc','rot_mat_all','rot_mat_all_time_inv']
|
||||
read_value = self.read_input_from_hdf(subgrp=self.par_proj_data,things_to_read = thingstoread)
|
||||
things_to_read = ['dens_mat_below','n_parproj','proj_mat_pc','rot_mat_all','rot_mat_all_time_inv']
|
||||
read_value = self.read_input_from_hdf(subgrp=self.par_proj_data,things_to_read = things_to_read)
|
||||
return read_value
|
||||
|
||||
|
||||
|
|
@ -253,8 +253,8 @@ class SumkLDATools(SumkLDA):
|
|||
|
||||
assert hasattr(self,"Sigma_imp"), "Set Sigma First!!"
|
||||
|
||||
#thingstoread = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all']
|
||||
#read_value = self.read_input_from_HDF(SubGrp=self.par_proj_data, thingstoread=thingstoread)
|
||||
#things_to_read = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all']
|
||||
#read_value = self.read_input_from_HDF(SubGrp=self.par_proj_data, things_to_read=things_to_read)
|
||||
read_value = self.read_par_proj_input_from_hdf()
|
||||
if not read_value: return read_value
|
||||
if self.symm_op: self.Symm_par = Symmetry(self.hdf_file,subgroup=self.symm_par_data)
|
||||
|
|
@ -347,12 +347,13 @@ class SumkLDATools(SumkLDA):
|
|||
ATTENTION: Many things from the original input file are are overwritten!!!"""
|
||||
|
||||
assert hasattr(self,"Sigma_imp"), "Set Sigma First!!"
|
||||
thingstoread = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc']
|
||||
read_value = self.read_input_from_hdf(subgrp=self.bands_data,things_to_read=thingstoread)
|
||||
things_to_read = ['n_k','n_orbitals','proj_mat','hopping','n_parproj','proj_mat_pc']
|
||||
read_value = self.read_input_from_hdf(subgrp=self.bands_data,things_to_read=things_to_read)
|
||||
if not read_value: return read_value
|
||||
|
||||
if fermi_surface: ishell=None
|
||||
|
||||
# FIXME CAN REMOVE?
|
||||
# print hamiltonian for checks:
|
||||
if ((self.SP==1)and(self.SO==0)):
|
||||
f1=open('hamup.dat','w')
|
||||
|
|
@ -422,7 +423,7 @@ class SumkLDATools(SumkLDA):
|
|||
for sig,gf in S: Akw[sig][ik,0] += gf.data[iom,:,:].imag.trace()/(-3.1415926535) * (M[1]-M[0])
|
||||
else:
|
||||
for sig,gf in S: Akw[sig][ik,iom] += gf.data[iom,:,:].imag.trace()/(-3.1415926535)
|
||||
Akw[sig][ik,iom] += ik*shift # shift Akw for plotting in xmgrace
|
||||
Akw[sig][ik,iom] += ik*shift # shift Akw for plotting in xmgrace -- REMOVE
|
||||
|
||||
|
||||
else:
|
||||
|
|
@ -433,6 +434,7 @@ class SumkLDATools(SumkLDA):
|
|||
for sig,gf in tmp: tmp[sig] << self.downfold_pc(ik,ir,ishell,sig,S[sig],gf)
|
||||
Gproj += 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):
|
||||
|
|
@ -506,7 +508,7 @@ class SumkLDATools(SumkLDA):
|
|||
|
||||
f.close()
|
||||
|
||||
|
||||
# FIXME MOVE OUT OF HERE! THIS IS TEXT FILE READING!
|
||||
def constr_Sigma_real_axis(self, filename, hdf=True, hdf_dataset='SigmaReFreq',n_om=0,orb=0, tol_mesh=1e-6):
|
||||
"""Uses Data from files to construct Sigma (or GF) on the real axis."""
|
||||
|
||||
|
|
@ -572,6 +574,12 @@ class SumkLDATools(SumkLDA):
|
|||
ar = HDFArchive(filename)
|
||||
SigmaME = ar[hdf_dataset]
|
||||
del ar
|
||||
|
||||
#OTHER SOLUTION FIXME
|
||||
#else:
|
||||
# SigmaME=0
|
||||
#SigmaME = mpi.broadcast..
|
||||
|
||||
# we need some parameters to construct Sigma on other nodes
|
||||
omega_min=SigmaME.mesh.omega_min
|
||||
omega_max=SigmaME.mesh.omega_max
|
||||
|
|
@ -600,8 +608,8 @@ class SumkLDATools(SumkLDA):
|
|||
The theta-projectors are used, hence case.parproj data is necessary"""
|
||||
|
||||
|
||||
#thingstoread = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all']
|
||||
#read_value = self.read_input_from_HDF(SubGrp=self.par_proj_data,thingstoread=thingstoread)
|
||||
#things_to_read = ['Dens_Mat_below','N_parproj','Proj_Mat_pc','rotmat_all']
|
||||
#read_value = self.read_input_from_HDF(SubGrp=self.par_proj_data,things_to_read=things_to_read)
|
||||
read_value = self.read_par_proj_input_from_hdf()
|
||||
if not read_value: return read_value
|
||||
if self.symm_op: self.Symm_par = Symmetry(self.hdf_file,subgroup=self.symm_par_data)
|
||||
|
|
|
|||
|
|
@ -43,8 +43,8 @@ class Symmetry:
|
|||
"""
|
||||
|
||||
assert type(hdf_file)==StringType,"hdf_file must be a filename"; self.hdf_file = hdf_file
|
||||
thingstoread = ['n_s','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv']
|
||||
for it in thingstoread: exec "self.%s = 0"%it
|
||||
things_to_read = ['n_s','n_atoms','perm','orbits','SO','SP','time_inv','mat','mat_tinv']
|
||||
for it in things_to_read: setattr(self,it,0)
|
||||
|
||||
if (mpi.is_master_node()):
|
||||
#Read the stuff on master:
|
||||
|
|
@ -54,12 +54,12 @@ class Symmetry:
|
|||
else:
|
||||
ar2 = ar[subgroup]
|
||||
|
||||
for it in thingstoread: exec "self.%s = ar2['%s']"%(it,it)
|
||||
for it in things_to_read: setattr(self,it,ar2[it])
|
||||
del ar2
|
||||
del ar
|
||||
|
||||
#broadcasting
|
||||
for it in thingstoread: exec "self.%s = mpi.bcast(self.%s)"%(it,it)
|
||||
# Broadcasting
|
||||
for it in things_to_read: setattr(self,it,mpi.bcast(getattr(self,it)))
|
||||
|
||||
# now define the mapping of orbitals:
|
||||
# self.map[iorb]=jorb gives the permutation of the orbitals as given in the list, when the
|
||||
|
|
@ -135,7 +135,7 @@ class Symmetry:
|
|||
self.mat[in_s][iorb].conjugate().transpose()) / self.n_s
|
||||
|
||||
|
||||
# This does not what it is supposed to do, check how this should work:
|
||||
# Markus: This does not what it is supposed to do, check how this should work (keep for now)
|
||||
# if ((self.SO==0) and (self.SP==0)):
|
||||
# # add time inv:
|
||||
#mpi.report("Add time inversion")
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user