From b05c5c443aa0cc0905e7812bb5c4a2f9135c3bc5 Mon Sep 17 00:00:00 2001 From: Priyanka Seth Date: Fri, 14 Nov 2014 09:19:21 +0100 Subject: [PATCH] Introduce new maps sumk_to_solver and solver_to_sumk 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. --- python/sumk_lda.py | 24 +++++++++++++++++++++--- 1 file changed, 21 insertions(+), 3 deletions(-) diff --git a/python/sumk_lda.py b/python/sumk_lda.py index 6e77b1a8..c358e056 100644 --- a/python/sumk_lda.py +++ b/python/sumk_lda.py @@ -97,6 +97,13 @@ class SumkLDA: 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_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']): self.__init_dc() # initialise the double counting @@ -109,10 +116,9 @@ class SumkLDA: #----- if self.symm_op: - #mpi.report("Do the init for symm:") 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() # 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) ] + 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) 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])))] ) 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: 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_inv[ish]['%s_%s'%(block,ibl)] = block - # now calculate degeneracies of orbitals: dm = {} for bl in gf_struct_temp: