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Consolidate downfold and downfold_pc

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Priyanka Seth 2015-01-08 13:16:44 +01:00
parent 59837c68b2
commit aaa97f3d26
2 changed files with 25 additions and 29 deletions
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22
python/sumk_dft.py
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@ -170,28 +170,38 @@ class SumkDFT:
# CORE FUNCTIONS # CORE FUNCTIONS
################ ################
def downfold(self,ik,icrsh,bname,gf_to_downfold,gf_inp): def downfold(self,ik,ish,bname,gf_to_downfold,gf_inp,shells='corr',ir=None):
"""Downfolding a block of the Greens function""" """Downfolding a block of the Greens function"""
gf_downfolded = gf_inp.copy() gf_downfolded = gf_inp.copy()
isp = self.spin_names_to_ind[self.SO][bname] # get spin index for proj. matrices isp = self.spin_names_to_ind[self.SO][bname] # get spin index for proj. matrices
dim = self.corr_shells[icrsh]['dim']
n_orb = self.n_orbitals[ik,isp] n_orb = self.n_orbitals[ik,isp]
projmat = self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb] if shells == 'corr':
dim = self.corr_shells[ish]['dim']
projmat = self.proj_mat[ik,isp,ish,0:dim,0:n_orb]
elif shells == 'all':
if ir is None: raise ValueError, "downfold: provide ir if treating all shells."
dim = self.shells[ish]['dim']
projmat = self.proj_mat_pc[ik,isp,ish,ir,0:dim,0:n_orb]
gf_downfolded.from_L_G_R(projmat,gf_to_downfold,projmat.conjugate().transpose()) gf_downfolded.from_L_G_R(projmat,gf_to_downfold,projmat.conjugate().transpose())
return gf_downfolded return gf_downfolded
def upfold(self,ik,icrsh,bname,gf_to_upfold,gf_inp): def upfold(self,ik,ish,bname,gf_to_upfold,gf_inp,shells='corr',ir=None):
"""Upfolding a block of the Greens function""" """Upfolding a block of the Greens function"""
gf_upfolded = gf_inp.copy() gf_upfolded = gf_inp.copy()
isp = self.spin_names_to_ind[self.SO][bname] # get spin index for proj. matrices isp = self.spin_names_to_ind[self.SO][bname] # get spin index for proj. matrices
dim = self.corr_shells[icrsh]['dim']
n_orb = self.n_orbitals[ik,isp] n_orb = self.n_orbitals[ik,isp]
projmat = self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb] if shells == 'corr':
dim = self.corr_shells[ish]['dim']
projmat = self.proj_mat[ik,isp,ish,0:dim,0:n_orb]
elif shells == 'all':
if ir is None: raise ValueError, "upfold: provide ir if treating all shells."
dim = self.shells[ish]['dim']
projmat = self.proj_mat_pc[ik,isp,ish,ir,0:dim,0:n_orb]
gf_upfolded.from_L_G_R(projmat.conjugate().transpose(),gf_to_upfold,projmat) gf_upfolded.from_L_G_R(projmat.conjugate().transpose(),gf_to_upfold,projmat)

20
python/sumk_dft_tools.py
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@ -40,20 +40,6 @@ class SumkDFTTools(SumkDFT):
symmpar_data=symmpar_data, bands_data=bands_data, transp_data=transp_data) symmpar_data=symmpar_data, bands_data=bands_data, transp_data=transp_data)
def downfold_pc(self,ik,ir,ish,bname,gf_to_downfold,gf_inp):
"""Downfolding a block of the Greens function"""
gf_downfolded = gf_inp.copy()
isp = self.spin_names_to_ind[self.SO][bname] # get spin index for proj. matrices
dim = self.shells[ish]['dim']
n_orb = self.n_orbitals[ik,isp]
L=self.proj_mat_pc[ik,isp,ish,ir,0:dim,0:n_orb]
R=self.proj_mat_pc[ik,isp,ish,ir,0:dim,0:n_orb].conjugate().transpose()
gf_downfolded.from_L_G_R(L,gf_to_downfold,R)
return gf_downfolded
def rotloc_all(self,ish,gf_to_rotate,direction): def rotloc_all(self,ish,gf_to_rotate,direction):
"""Local <-> Global rotation of a GF block. """Local <-> Global rotation of a GF block.
direction: 'toLocal' / 'toGlobal' """ direction: 'toLocal' / 'toGlobal' """
@ -217,7 +203,7 @@ class SumkDFTTools(SumkDFT):
for ish in range(self.n_shells): for ish in range(self.n_shells):
tmp = Gproj[ish].copy() tmp = Gproj[ish].copy()
for ir in range(self.n_parproj[ish]): for ir in range(self.n_parproj[ish]):
for bname,gf in tmp: tmp[bname] << self.downfold_pc(ik,ir,ish,bname,G_latt_w[bname],gf) for bname,gf in tmp: tmp[bname] << self.downfold(ik,ish,bname,G_latt_w[bname],gf,shells='all',ir=ir)
Gproj[ish] += tmp Gproj[ish] += tmp
# collect data from mpi: # collect data from mpi:
@ -352,7 +338,7 @@ class SumkDFTTools(SumkDFT):
Gproj.zero() Gproj.zero()
tmp = Gproj.copy() tmp = Gproj.copy()
for ir in range(self.n_parproj[ishell]): for ir in range(self.n_parproj[ishell]):
for bname,gf in tmp: tmp[bname] << self.downfold_pc(ik,ir,ishell,bname,G_latt_w[bname],gf) for bname,gf in tmp: tmp[bname] << self.downfold(ik,ishell,bname,G_latt_w[bname],gf,shells='all',ir=ir)
Gproj += tmp Gproj += tmp
# FIXME NEED TO READ IN ROTMAT_ALL FROM PARPROJ SUBGROUP, REPLACE ROTLOC WITH ROTLOC_ALL # FIXME NEED TO READ IN ROTMAT_ALL FROM PARPROJ SUBGROUP, REPLACE ROTLOC WITH ROTLOC_ALL
@ -465,7 +451,7 @@ class SumkDFTTools(SumkDFT):
for ish in range(self.n_shells): for ish in range(self.n_shells):
tmp = Gproj[ish].copy() tmp = Gproj[ish].copy()
for ir in range(self.n_parproj[ish]): for ir in range(self.n_parproj[ish]):
for bname,gf in tmp: tmp[bname] << self.downfold_pc(ik,ir,ish,bname,G_latt_iw[bname],gf) for bname,gf in tmp: tmp[bname] << self.downfold(ik,ish,bname,G_latt_iw[bname],gf,shells='all',ir=ir)
Gproj[ish] += tmp Gproj[ish] += tmp
#collect data from mpi: #collect data from mpi: