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Introduce new maps sumk_to_solver and solver_to_sumk

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They take (block,inner)_sumk -> (block,inner)_solver,
and encode all the information contained in map, map_inv,
and map_ind. These functions will be cleaned up soon.
This commit is contained in:
Priyanka Seth 2014-11-14 09:19:21 +01:00
parent 01eaad306a
commit b05c5c443a
1 changed files with 21 additions and 3 deletions
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24
python/sumk_lda.py
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@ -97,6 +97,13 @@ class SumkLDA:
for b in self.spin_block_names[self.corr_shells[self.invshellmap[i]][4]]: for b in self.spin_block_names[self.corr_shells[self.invshellmap[i]][4]]:
self.map[i][b] = [b for j in range( self.corr_shells[self.invshellmap[i]][3] ) ] self.map[i][b] = [b for j in range( self.corr_shells[self.invshellmap[i]][3] ) ]
self.map_inv[i][b] = b self.map_inv[i][b] = b
# Set standard (identity) maps from gf_struct_sumk <-> gf_struct_solver
self.sumk_to_solver = [ {} for ish in range(self.n_inequiv_corr_shells) ]
for ish in range(self.n_inequiv_corr_shells):
for block,inner_list in self.gf_struct_sumk[self.invshellmap[ish]]:
for inner in inner_list:
self.sumk_to_solver[ish][(block,inner)] = (block,inner)
self.solver_to_sumk = self.sumk_to_solver
if (not self.subgroup_present) or (not self.value_read['dc_imp']): if (not self.subgroup_present) or (not self.value_read['dc_imp']):
self.__init_dc() # initialise the double counting self.__init_dc() # initialise the double counting
@ -109,10 +116,9 @@ class SumkLDA:
#----- #-----
if self.symm_op: if self.symm_op:
#mpi.report("Do the init for symm:")
self.symmcorr = Symmetry(hdf_file,subgroup=self.symmcorr_data) self.symmcorr = Symmetry(hdf_file,subgroup=self.symmcorr_data)
# Analyse the block structure and determine the smallest blocs, if desired # Analyse the block structure and determine the smallest blocks, if desired
if (use_lda_blocks): dm=self.analyse_block_structure() if (use_lda_blocks): dm=self.analyse_block_structure()
# Now save new things to HDF5: # Now save new things to HDF5:
@ -411,6 +417,9 @@ class SumkLDA:
dens_mat = [dm[self.invshellmap[ish]] for ish in xrange(self.n_inequiv_corr_shells) ] dens_mat = [dm[self.invshellmap[ish]] for ish in xrange(self.n_inequiv_corr_shells) ]
self.sumk_to_solver = [ {} for ish in range(self.n_inequiv_corr_shells) ]
self.solver_to_sumk = [ {} for ish in range(self.n_inequiv_corr_shells) ]
if include_shells is None: include_shells=range(self.n_inequiv_corr_shells) if include_shells is None: include_shells=range(self.n_inequiv_corr_shells)
for ish in include_shells: for ish in include_shells:
@ -447,6 +456,16 @@ class SumkLDA:
self.gf_struct_solver[ish].update( [('%s_%s'%(block,i),range(len(blocs[i])))] ) self.gf_struct_solver[ish].update( [('%s_%s'%(block,i),range(len(blocs[i])))] )
gf_struct_temp.append( ('%s_%s'%(block,i),blocs[i]) ) gf_struct_temp.append( ('%s_%s'%(block,i),blocs[i]) )
# Construct sumk_to_solver taking (sumk_block, sumk_index) --> (solver_block, solver_inner)
# and solver_to_sumk taking (solver_block, solver_inner) --> (sumk_block, sumk_index)
for i in range(NBlocs):
for j in range(len(blocs[i])):
block_sumk = block
inner_sumk = blocs[i][j]
block_solv = '%s_%s'%(block,i)
inner_solv = j
self.sumk_to_solver[ish][(block_sumk,inner_sumk)] = (block_solv,inner_solv)
self.solver_to_sumk[ish][(block_solv,inner_solv)] = (block_sumk,inner_sumk)
# map is the mapping of the blocs from the SK blocs to the CTQMC blocs: # map is the mapping of the blocs from the SK blocs to the CTQMC blocs:
self.map[ish][block] = range(len(dmbool)) self.map[ish][block] = range(len(dmbool))
@ -455,7 +474,6 @@ class SumkLDA:
self.map[ish][block][blocs[ibl][j]] = '%s_%s'%(block,ibl) self.map[ish][block][blocs[ibl][j]] = '%s_%s'%(block,ibl)
self.map_inv[ish]['%s_%s'%(block,ibl)] = block self.map_inv[ish]['%s_%s'%(block,ibl)] = block
# now calculate degeneracies of orbitals: # now calculate degeneracies of orbitals:
dm = {} dm = {}
for bl in gf_struct_temp: for bl in gf_struct_temp: