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https://github.com/triqs/dft_tools
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Use solver_to_sumk and solver_to_sumk_block instead of previous maps
This commit is contained in:
Priyanka Seth
parent
b05c5c443a
commit
2126541774
@ -82,6 +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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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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@ -99,11 +100,14 @@ class SumkLDA:
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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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self.solver_to_sumk_block = [ {} for ish in range(self.n_inequiv_corr_shells) ]
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for ish in range(self.n_inequiv_corr_shells):
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for block,inner_list in self.gf_struct_sumk[self.invshellmap[ish]]:
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self.solver_to_sumk_block[ish][block] = block
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for inner in inner_list:
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self.sumk_to_solver[ish][(block,inner)] = (block,inner)
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self.solver_to_sumk = self.sumk_to_solver
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self.solver_to_sumk[ish][(block,inner)] = (block,inner)
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if (not self.subgroup_present) or (not self.value_read['dc_imp']):
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self.__init_dc() # initialise the double counting
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@ -419,6 +423,7 @@ class SumkLDA:
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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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self.solver_to_sumk_block = [ {} for ish in range(self.n_inequiv_corr_shells) ]
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if include_shells is None: include_shells=range(self.n_inequiv_corr_shells)
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for ish in include_shells:
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@ -466,6 +471,7 @@ class SumkLDA:
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inner_solv = j
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self.sumk_to_solver[ish][(block_sumk,inner_sumk)] = (block_solv,inner_solv)
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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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@ -483,7 +489,8 @@ 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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dm[bln][i,j] = dens_mat[ish][self.map_inv[ish][bln]][ind[i],ind[j]]
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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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for bl2 in gf_struct_temp:
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@ -620,9 +627,11 @@ 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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bl = self.map_inv[iorb][block]
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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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M = self.corr_shells[icrsh][3]
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Ncrtot = 0.0
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@ -704,29 +713,42 @@ class SumkLDA:
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# transform the CTQMC blocks to the full matrix:
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for icrsh in xrange(self.n_corr_shells):
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s = self.shellmap[icrsh] # s is the index of the inequivalent shell corresponding to icrsh
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ish = self.shellmap[icrsh] # ish is the index of the inequivalent shell corresponding to icrsh
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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[s]:
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cnt[blname] = 0
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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[s].iteritems():
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blname = self.map_inv[s][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[s].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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ind1_imp = map_ind[block][ind1]
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ind2_imp = map_ind[block][ind2]
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self.Sigma_imp[icrsh][self.map_inv[s][block]][ind1_imp,ind2_imp] << Sigma_imp[s][block][ind1,ind2]
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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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if (self.use_rotations):
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@ -812,7 +834,7 @@ class SumkLDA:
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if (mu is None): mu = self.chemical_potential
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Gloc = [ self.Sigma_imp[icrsh].copy() for icrsh in xrange(self.n_corr_shells) ] # this list will be returned
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for icrsh in xrange(self.n_corr_shells): Gloc[icrsh].zero() # initialize to zero
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for icrsh in xrange(self.n_corr_shells): Gloc[icrsh].zero() # initialize to zero
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beta = Gloc[0].mesh.beta
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ikarray=numpy.array(range(self.n_k))
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@ -832,7 +854,6 @@ class SumkLDA:
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Gloc[icrsh] << mpi.all_reduce(mpi.world,Gloc[icrsh],lambda x,y : x+y)
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mpi.barrier()
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# Gloc[:] is now the sum over k projected to the local orbitals.
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# here comes the symmetrisation, if needed:
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if (self.symm_op!=0): Gloc = self.symmcorr.symmetrize(Gloc)
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@ -843,32 +864,38 @@ class SumkLDA:
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for bname,gf in Gloc[icrsh]: Gloc[icrsh][bname] << self.rotloc(icrsh,gf,direction='toLocal')
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# transform to CTQMC blocks:
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Glocret = [ BlockGf( name_block_generator = [ (block,GfImFreq(indices = inner, mesh = Gloc[0].mesh)) for block,inner in self.gf_struct_solver[i].iteritems() ],
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make_copies = False) for i in xrange(self.n_inequiv_corr_shells) ]
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Glocret = [ BlockGf( name_block_generator = [ (block,GfImFreq(indices = inner, mesh = Gloc[0].mesh)) for block,inner in self.gf_struct_solver[ish].iteritems() ],
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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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# # 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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blname = self.map_inv[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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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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Glocret[ish][block][ind1,ind2] << Gloc[self.invshellmap[ish]][self.map_inv[ish][block]][ind1_imp,ind2_imp]
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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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return Glocret
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@ -1071,8 +1098,8 @@ class SumkLDA:
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def inequiv_shells(self,lst):
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"""
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The number of inequivalent shells is calculated from lst, and a mapping is given as
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map(i_corr_shells) = i_inequiv_corr_shells
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invmap(i_inequiv_corr_shells) = i_corr_shells
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shellmap(i_corr_shells) = i_inequiv_corr_shells
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invshellmap(i_inequiv_corr_shells) = i_corr_shells
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in order to put the Self energies to all equivalent shells, and for extracting Gloc
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"""
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@ -82,7 +82,8 @@ 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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gfrotated[self.SK.map_inv[s][block]][ind1,ind2] << gf_to_rot[block][ind1,ind2]
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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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for bname,gf in gfrotated:
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@ -95,7 +96,8 @@ 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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gfreturn[block][ind1,ind2] << gfrotated[self.SK.map_inv[0][block]][ind1,ind2]
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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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