From aaa97f3d26022286f396b852d30d5aa2ca7c128c Mon Sep 17 00:00:00 2001 From: Priyanka Seth Date: Thu, 8 Jan 2015 13:16:44 +0100 Subject: [PATCH] Consolidate downfold and downfold_pc --- python/sumk_dft.py | 34 ++++++++++++++++++++++------------ python/sumk_dft_tools.py | 20 +++----------------- 2 files changed, 25 insertions(+), 29 deletions(-) diff --git a/python/sumk_dft.py b/python/sumk_dft.py index 87964943..cb769f82 100644 --- a/python/sumk_dft.py +++ b/python/sumk_dft.py @@ -170,31 +170,41 @@ class SumkDFT: # 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""" - + gf_downfolded = gf_inp.copy() 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] - 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()) - + 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""" - + gf_upfolded = gf_inp.copy() 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] - 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) - + return gf_upfolded diff --git a/python/sumk_dft_tools.py b/python/sumk_dft_tools.py index 347a0fba..da8e81a0 100644 --- a/python/sumk_dft_tools.py +++ b/python/sumk_dft_tools.py @@ -40,20 +40,6 @@ class SumkDFTTools(SumkDFT): 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): """Local <-> Global rotation of a GF block. direction: 'toLocal' / 'toGlobal' """ @@ -217,7 +203,7 @@ class SumkDFTTools(SumkDFT): for ish in range(self.n_shells): tmp = Gproj[ish].copy() 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 # collect data from mpi: @@ -352,7 +338,7 @@ class SumkDFTTools(SumkDFT): Gproj.zero() tmp = Gproj.copy() 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 # 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): tmp = Gproj[ish].copy() 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 #collect data from mpi: