mirror of
https://github.com/triqs/dft_tools
synced 2024-06-26 15:12:18 +02:00
Remove all instances of map, map_inv, map_ind
This commit is contained in:
Priyanka Seth
parent
2126541774
commit
88d3784c20
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@ -54,3 +54,4 @@ 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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* write corr_to_inequiv, inequiv_to_corr, n_inequiv_shells (shellmap, invshellmap, n_inequiv_corr_shells) in converter
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@ -1,4 +1,4 @@
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################################################################################
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#
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# TRIQS: a Toolbox for Research in Interacting Quantum Systems
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@ -82,8 +82,7 @@ class SumkLDA:
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#-----
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# If these quantities are not in HDF, set them up
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# FIXME READ AND WRITE sumk_to_solver AND solver_to_sumk
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optional_things = ['gf_struct_solver','map_inv','map','chemical_potential','dc_imp','dc_energ','deg_shells']
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optional_things = ['gf_struct_solver','sumk_to_solver','solver_to_sumk','solver_to_sumk_block','chemical_potential','dc_imp','dc_energ','deg_shells']
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self.subgroup_present, self.value_read = self.read_input_from_hdf(subgrp = self.lda_output, things_to_read = [],
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optional_things = optional_things)
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if (not self.subgroup_present) or (not self.value_read['gf_struct_solver']):
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@ -92,12 +91,6 @@ class SumkLDA:
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for b in self.spin_block_names[self.corr_shells[self.invshellmap[i]][4]] ])
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for i in range(self.n_inequiv_corr_shells)
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]
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self.map = [ {} for i in xrange(self.n_inequiv_corr_shells) ]
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self.map_inv = [ {} for i in xrange(self.n_inequiv_corr_shells) ]
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for i in xrange(self.n_inequiv_corr_shells):
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for b in self.spin_block_names[self.corr_shells[self.invshellmap[i]][4]]:
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self.map[i][b] = [b for j in range( self.corr_shells[self.invshellmap[i]][3] ) ]
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self.map_inv[i][b] = b
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# Set standard (identity) maps from gf_struct_sumk <-> gf_struct_solver
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self.sumk_to_solver = [ {} for ish in range(self.n_inequiv_corr_shells) ]
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self.solver_to_sumk = [ {} for ish in range(self.n_inequiv_corr_shells) ]
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@ -473,13 +466,6 @@ class SumkLDA:
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self.solver_to_sumk[ish][(block_solv,inner_solv)] = (block_sumk,inner_sumk)
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self.solver_to_sumk_block[ish][block_solv] = block_sumk
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# map is the mapping of the blocs from the SK blocs to the CTQMC blocs:
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self.map[ish][block] = range(len(dmbool))
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for ibl in range(NBlocs):
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for j in range(len(blocs[ibl])):
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self.map[ish][block][blocs[ibl][j]] = '%s_%s'%(block,ibl)
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self.map_inv[ish]['%s_%s'%(block,ibl)] = block
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# now calculate degeneracies of orbitals:
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dm = {}
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for bl in gf_struct_temp:
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@ -489,7 +475,6 @@ class SumkLDA:
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dm[bln] = numpy.zeros([len(ind),len(ind)],numpy.complex_)
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for i in range(len(ind)):
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for j in range(len(ind)):
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# TODELETE dm[bln][i,j] = dens_mat[ish][self.map_inv[ish][bln]][ind[i],ind[j]]
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dm[bln][i,j] = dens_mat[ish][self.solver_to_sumk_block[ish][bln]][ind[i],ind[j]]
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for bl in gf_struct_temp:
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@ -500,16 +485,16 @@ class SumkLDA:
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ind1=-1
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ind2=-2
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for n,ind in enumerate(self.deg_shells[ish]):
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if (bl[0] in ind): ind1=n
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if (bl2[0] in ind): ind2=n
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if ((ind1<0)and(ind2>=0)):
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if (bl[0] in ind): ind1 = n
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if (bl2[0] in ind): ind2 = n
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if ((ind1 < 0) and (ind2 >= 0)):
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self.deg_shells[ish][ind2].append(bl[0])
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elif ((ind1>=0)and(ind2<0)):
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elif ((ind1 >= 0) and (ind2 < 0)):
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self.deg_shells[ish][ind1].append(bl2[0])
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elif ((ind1<0)and(ind2<0)):
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elif ((ind1 < 0) and (ind2 < 0)):
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self.deg_shells[ish].append([bl[0],bl2[0]])
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things_to_save=['gf_struct_solver','map','map_inv','deg_shells']
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things_to_save = ['gf_struct_solver','sumk_to_solver','solver_to_sumk','solver_to_sumk_block','deg_shells']
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self.save(things_to_save)
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return dens_mat
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@ -627,7 +612,6 @@ class SumkLDA:
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Ncr[blname] = 0.0
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for block,inner in self.gf_struct_solver[iorb].iteritems():
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# TODELETE bl = self.map_inv[iorb][block]
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bl = self.solver_to_sumk_block[iorb][block]
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Ncr[bl] += dens_mat[block].real.trace()
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@ -715,39 +699,11 @@ class SumkLDA:
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for icrsh in xrange(self.n_corr_shells):
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ish = self.shellmap[icrsh] # ish is the index of the inequivalent shell corresponding to icrsh
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######## START TODELETE
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# # setting up the index map:
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# map_ind={}
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# cnt = {}
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# for blname in self.map[ish]:
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# cnt[blname] = 0
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#
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# for block,inner in self.gf_struct_solver[ish].iteritems():
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## TODELETE blname = self.map_inv[ish][block]
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# blname = self.solver_to_sumk_block[ish][block]
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# map_ind[block] = range(len(inner))
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# for i in inner:
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# map_ind[block][i] = cnt[blname]
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# cnt[blname]+=1
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# print "map_ind =", map_ind #FIXME
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######## END TODELETE
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# for block,inner in self.gf_struct_solver[ish].iteritems():
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# for i in range(len(inner)):
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# for j in range(len(inner)):
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# ind1 = inner[i]
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# ind2 = inner[j]
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for block,inner in self.gf_struct_solver[ish].iteritems():
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for ind1 in inner:
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for ind2 in inner:
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# ind1 = inner[i]
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# ind2 = inner[j]
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# TODELETE ind1_imp = map_ind[block][ind1]
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# TODELETE ind2_imp = map_ind[block][ind2]
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block_imp,ind1_imp = self.solver_to_sumk[ish][(block,ind1)]
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block_imp,ind2_imp = self.solver_to_sumk[ish][(block,ind2)]
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# TODELETE self.Sigma_imp[icrsh][self.map_inv[ish][block]][ind1_imp,ind2_imp] << Sigma_imp[ish][block][ind1,ind2]
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# TODELETE self.Sigma_imp[icrsh][self.solver_to_sumk_block[ish][block]][ind1_imp,ind2_imp] << Sigma_imp[ish][block][ind1,ind2]
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self.Sigma_imp[icrsh][block_imp][ind1_imp,ind2_imp] << Sigma_imp[ish][block][ind1,ind2]
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# rotation from local to global coordinate system:
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@ -868,33 +824,11 @@ class SumkLDA:
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make_copies = False) for ish in xrange(self.n_inequiv_corr_shells) ]
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for ish in xrange(self.n_inequiv_corr_shells):
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# # setting up the index map:
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# map_ind={}
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# cnt = {}
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# for blname in self.map[ish]:
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# cnt[blname] = 0
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#
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# for block,inner in self.gf_struct_solver[ish].iteritems():
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## TODELETE blname = self.map_inv[ish][block]
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# blname = self.solver_to_sumk_block[ish][block]
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# map_ind[block] = range(len(inner))
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# for i in inner:
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# map_ind[block][i] = cnt[blname]
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# cnt[blname]+=1
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for block,inner in self.gf_struct_solver[ish].iteritems():
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# for i in range(len(inner)):
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# for j in range(len(inner)):
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for ind1 in inner:
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for ind2 in inner:
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# ind1 = inner[i]
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# ind2 = inner[j]
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# ind1_imp = map_ind[block][ind1]
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# ind2_imp = map_ind[block][ind2]
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block_imp,ind1_imp = self.solver_to_sumk[ish][(block,ind1)]
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block_imp,ind2_imp = self.solver_to_sumk[ish][(block,ind2)]
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# TODELETE Glocret[ish][block][ind1,ind2] << Gloc[self.invshellmap[ish]][self.map_inv[ish][block]][ind1_imp,ind2_imp]
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# Glocret[ish][block][ind1,ind2] << Gloc[self.invshellmap[ish]][self.solver_to_sumk_block[ish][block]][ind1_imp,ind2_imp]
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Glocret[ish][block][ind1,ind2] << Gloc[self.invshellmap[ish]][block_imp][ind1_imp,ind2_imp]
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# return only the inequivalent shells:
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@ -82,7 +82,6 @@ class TransBasis:
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for j in range(len(inner)):
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ind1 = inner[i]
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ind2 = inner[j]
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# TODELETE gfrotated[self.SK.map_inv[s][block]][ind1,ind2] << gf_to_rot[block][ind1,ind2]
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gfrotated[self.SK.solver_to_sumk_block[s][block]][ind1,ind2] << gf_to_rot[block][ind1,ind2]
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# Rotate using the matrix w
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@ -96,7 +95,6 @@ class TransBasis:
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for j in range(len(inner)):
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ind1 = inner[i]
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ind2 = inner[j]
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# TODELETE gfreturn[block][ind1,ind2] << gfrotated[self.SK.map_inv[0][block]][ind1,ind2]
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gfreturn[block][ind1,ind2] << gfrotated[self.SK.solver_to_sumk_block[0][block]][ind1,ind2]
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return gfreturn
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