mirror of
https://github.com/triqs/dft_tools
synced 2025-01-03 01:55:56 +01:00
Remove all instances of map, map_inv, map_ind
This commit is contained in:
Priyanka Seth
parent
2126541774
commit
88d3784c20
@ -54,3 +54,4 @@ with
|
||||
setattr(self,it,mpi.bcast(getattr(self,it))
|
||||
* replaced long archive saves in converters by setattr construction
|
||||
* removed G_upfolded_id -- looked redundant
|
||||
* write corr_to_inequiv, inequiv_to_corr, n_inequiv_shells (shellmap, invshellmap, n_inequiv_corr_shells) in converter
|
||||
|
||||
@ -82,8 +82,7 @@ class SumkLDA:
|
||||
|
||||
#-----
|
||||
# If these quantities are not in HDF, set them up
|
||||
# FIXME READ AND WRITE sumk_to_solver AND solver_to_sumk
|
||||
optional_things = ['gf_struct_solver','map_inv','map','chemical_potential','dc_imp','dc_energ','deg_shells']
|
||||
optional_things = ['gf_struct_solver','sumk_to_solver','solver_to_sumk','solver_to_sumk_block','chemical_potential','dc_imp','dc_energ','deg_shells']
|
||||
self.subgroup_present, self.value_read = self.read_input_from_hdf(subgrp = self.lda_output, things_to_read = [],
|
||||
optional_things = optional_things)
|
||||
if (not self.subgroup_present) or (not self.value_read['gf_struct_solver']):
|
||||
@ -92,12 +91,6 @@ class SumkLDA:
|
||||
for b in self.spin_block_names[self.corr_shells[self.invshellmap[i]][4]] ])
|
||||
for i in range(self.n_inequiv_corr_shells)
|
||||
]
|
||||
self.map = [ {} for i in xrange(self.n_inequiv_corr_shells) ]
|
||||
self.map_inv = [ {} for i in xrange(self.n_inequiv_corr_shells) ]
|
||||
for i in xrange(self.n_inequiv_corr_shells):
|
||||
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) ]
|
||||
self.solver_to_sumk = [ {} for ish in range(self.n_inequiv_corr_shells) ]
|
||||
@ -473,13 +466,6 @@ class SumkLDA:
|
||||
self.solver_to_sumk[ish][(block_solv,inner_solv)] = (block_sumk,inner_sumk)
|
||||
self.solver_to_sumk_block[ish][block_solv] = block_sumk
|
||||
|
||||
# map is the mapping of the blocs from the SK blocs to the CTQMC blocs:
|
||||
self.map[ish][block] = range(len(dmbool))
|
||||
for ibl in range(NBlocs):
|
||||
for j in range(len(blocs[ibl])):
|
||||
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:
|
||||
@ -489,7 +475,6 @@ class SumkLDA:
|
||||
dm[bln] = numpy.zeros([len(ind),len(ind)],numpy.complex_)
|
||||
for i in range(len(ind)):
|
||||
for j in range(len(ind)):
|
||||
# TODELETE dm[bln][i,j] = dens_mat[ish][self.map_inv[ish][bln]][ind[i],ind[j]]
|
||||
dm[bln][i,j] = dens_mat[ish][self.solver_to_sumk_block[ish][bln]][ind[i],ind[j]]
|
||||
|
||||
for bl in gf_struct_temp:
|
||||
@ -509,7 +494,7 @@ class SumkLDA:
|
||||
elif ((ind1 < 0) and (ind2 < 0)):
|
||||
self.deg_shells[ish].append([bl[0],bl2[0]])
|
||||
|
||||
things_to_save=['gf_struct_solver','map','map_inv','deg_shells']
|
||||
things_to_save = ['gf_struct_solver','sumk_to_solver','solver_to_sumk','solver_to_sumk_block','deg_shells']
|
||||
self.save(things_to_save)
|
||||
|
||||
return dens_mat
|
||||
@ -627,7 +612,6 @@ class SumkLDA:
|
||||
Ncr[blname] = 0.0
|
||||
|
||||
for block,inner in self.gf_struct_solver[iorb].iteritems():
|
||||
# TODELETE bl = self.map_inv[iorb][block]
|
||||
bl = self.solver_to_sumk_block[iorb][block]
|
||||
Ncr[bl] += dens_mat[block].real.trace()
|
||||
|
||||
@ -715,39 +699,11 @@ class SumkLDA:
|
||||
for icrsh in xrange(self.n_corr_shells):
|
||||
ish = self.shellmap[icrsh] # ish is the index of the inequivalent shell corresponding to icrsh
|
||||
|
||||
######## START TODELETE
|
||||
# # setting up the index map:
|
||||
# map_ind={}
|
||||
# cnt = {}
|
||||
# for blname in self.map[ish]:
|
||||
# cnt[blname] = 0
|
||||
#
|
||||
# for block,inner in self.gf_struct_solver[ish].iteritems():
|
||||
## TODELETE blname = self.map_inv[ish][block]
|
||||
# blname = self.solver_to_sumk_block[ish][block]
|
||||
# map_ind[block] = range(len(inner))
|
||||
# for i in inner:
|
||||
# map_ind[block][i] = cnt[blname]
|
||||
# cnt[blname]+=1
|
||||
# print "map_ind =", map_ind #FIXME
|
||||
######## END TODELETE
|
||||
|
||||
# for block,inner in self.gf_struct_solver[ish].iteritems():
|
||||
# for i in range(len(inner)):
|
||||
# for j in range(len(inner)):
|
||||
# ind1 = inner[i]
|
||||
# ind2 = inner[j]
|
||||
for block,inner in self.gf_struct_solver[ish].iteritems():
|
||||
for ind1 in inner:
|
||||
for ind2 in inner:
|
||||
# ind1 = inner[i]
|
||||
# ind2 = inner[j]
|
||||
# TODELETE ind1_imp = map_ind[block][ind1]
|
||||
# TODELETE ind2_imp = map_ind[block][ind2]
|
||||
block_imp,ind1_imp = self.solver_to_sumk[ish][(block,ind1)]
|
||||
block_imp,ind2_imp = self.solver_to_sumk[ish][(block,ind2)]
|
||||
# TODELETE self.Sigma_imp[icrsh][self.map_inv[ish][block]][ind1_imp,ind2_imp] << Sigma_imp[ish][block][ind1,ind2]
|
||||
# TODELETE self.Sigma_imp[icrsh][self.solver_to_sumk_block[ish][block]][ind1_imp,ind2_imp] << Sigma_imp[ish][block][ind1,ind2]
|
||||
self.Sigma_imp[icrsh][block_imp][ind1_imp,ind2_imp] << Sigma_imp[ish][block][ind1,ind2]
|
||||
|
||||
# rotation from local to global coordinate system:
|
||||
@ -868,33 +824,11 @@ class SumkLDA:
|
||||
make_copies = False) for ish in xrange(self.n_inequiv_corr_shells) ]
|
||||
for ish in xrange(self.n_inequiv_corr_shells):
|
||||
|
||||
# # setting up the index map:
|
||||
# map_ind={}
|
||||
# cnt = {}
|
||||
# for blname in self.map[ish]:
|
||||
# cnt[blname] = 0
|
||||
#
|
||||
# for block,inner in self.gf_struct_solver[ish].iteritems():
|
||||
## TODELETE blname = self.map_inv[ish][block]
|
||||
# blname = self.solver_to_sumk_block[ish][block]
|
||||
# map_ind[block] = range(len(inner))
|
||||
# for i in inner:
|
||||
# map_ind[block][i] = cnt[blname]
|
||||
# cnt[blname]+=1
|
||||
|
||||
for block,inner in self.gf_struct_solver[ish].iteritems():
|
||||
# for i in range(len(inner)):
|
||||
# for j in range(len(inner)):
|
||||
for ind1 in inner:
|
||||
for ind2 in inner:
|
||||
# ind1 = inner[i]
|
||||
# ind2 = inner[j]
|
||||
# ind1_imp = map_ind[block][ind1]
|
||||
# ind2_imp = map_ind[block][ind2]
|
||||
block_imp,ind1_imp = self.solver_to_sumk[ish][(block,ind1)]
|
||||
block_imp,ind2_imp = self.solver_to_sumk[ish][(block,ind2)]
|
||||
# TODELETE Glocret[ish][block][ind1,ind2] << Gloc[self.invshellmap[ish]][self.map_inv[ish][block]][ind1_imp,ind2_imp]
|
||||
# Glocret[ish][block][ind1,ind2] << Gloc[self.invshellmap[ish]][self.solver_to_sumk_block[ish][block]][ind1_imp,ind2_imp]
|
||||
Glocret[ish][block][ind1,ind2] << Gloc[self.invshellmap[ish]][block_imp][ind1_imp,ind2_imp]
|
||||
|
||||
# return only the inequivalent shells:
|
||||
|
||||
@ -82,7 +82,6 @@ class TransBasis:
|
||||
for j in range(len(inner)):
|
||||
ind1 = inner[i]
|
||||
ind2 = inner[j]
|
||||
# TODELETE gfrotated[self.SK.map_inv[s][block]][ind1,ind2] << gf_to_rot[block][ind1,ind2]
|
||||
gfrotated[self.SK.solver_to_sumk_block[s][block]][ind1,ind2] << gf_to_rot[block][ind1,ind2]
|
||||
|
||||
# Rotate using the matrix w
|
||||
@ -96,7 +95,6 @@ class TransBasis:
|
||||
for j in range(len(inner)):
|
||||
ind1 = inner[i]
|
||||
ind2 = inner[j]
|
||||
# TODELETE gfreturn[block][ind1,ind2] << gfrotated[self.SK.map_inv[0][block]][ind1,ind2]
|
||||
gfreturn[block][ind1,ind2] << gfrotated[self.SK.solver_to_sumk_block[0][block]][ind1,ind2]
|
||||
|
||||
return gfreturn
|
||||
|
||||
Loading…
Reference in New Issue
Block a user