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Tidy up of unused functions in sumk_lda

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Priyanka Seth 2014-11-15 17:03:16 +01:00
parent 88d3784c20
commit c23f6fd720
1 changed files with 18 additions and 29 deletions
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47
python/sumk_lda.py
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@ -918,7 +918,7 @@ class SumkLDA:
################ ################
# FIXME Merge with find_mu? # FIXME Merge with find_mu?
def find_mu_nonint(self, dens_req, orb = None, beta = 40, precision = 0.01): def find_mu_nonint(self, dens_req, orb = None, precision = 0.01):
def F(mu): def F(mu):
gnonint = self.extract_G_loc(mu=mu,with_Sigma=False) gnonint = self.extract_G_loc(mu=mu,with_Sigma=False)
@ -942,7 +942,6 @@ class SumkLDA:
return self.chemical_potential return self.chemical_potential
def find_dc(self,orb,guess,dens_mat,dens_req=None,precision=0.01): def find_dc(self,orb,guess,dens_mat,dens_req=None,precision=0.01):
"""Searches for DC in order to fulfill charge neutrality. """Searches for DC in order to fulfill charge neutrality.
If dens_req is given, then DC is set such that the LOCAL charge of orbital If dens_req is given, then DC is set such that the LOCAL charge of orbital
@ -972,60 +971,50 @@ class SumkLDA:
return dcnew return dcnew
# FIXME Check that dens matrix from projectors (DM=PPdagger) is correct (ie matches DFT) # Check that the density matrix from projectors (DM = P Pdagger) is correct (ie matches DFT)
def check_projectors(self): def check_projectors(self):
dens_mat = [numpy.zeros([self.corr_shells[ish][3],self.corr_shells[ish][3]],numpy.complex_) dens_mat = [numpy.zeros([self.corr_shells[icrsh][3],self.corr_shells[icrsh][3]],numpy.complex_)
for ish in range(self.n_corr_shells)] for icrsh in range(self.n_corr_shells)]
for ik in range(self.n_k): for ik in range(self.n_k):
for icrsh in range(self.n_corr_shells):
for ish in range(self.n_corr_shells): dim = self.corr_shells[icrsh][3]
dim = self.corr_shells[ish][3]
n_orb = self.n_orbitals[ik,0] n_orb = self.n_orbitals[ik,0]
projmat = self.proj_mat[ik,0,ish,0:dim,0:n_orb] projmat = self.proj_mat[ik,0,icrsh,0:dim,0:n_orb]
dens_mat[ish][:,:] += numpy.dot(projmat, projmat.transpose().conjugate()) * self.bz_weights[ik] dens_mat[icrsh][:,:] += numpy.dot(projmat, projmat.transpose().conjugate()) * self.bz_weights[ik]
if (self.symm_op!=0): dens_mat = self.symmcorr.symmetrize(dens_mat) if self.symm_op != 0: dens_mat = self.symmcorr.symmetrize(dens_mat)
# Rotate to local coordinate system: # Rotate to local coordinate system:
if (self.use_rotations): if self.use_rotations:
for icrsh in xrange(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
if (self.rot_mat_time_inv[icrsh]==1): dens_mat[icrsh] = dens_mat[icrsh].conjugate() if self.rot_mat_time_inv[icrsh] == 1: dens_mat[icrsh] = dens_mat[icrsh].conjugate()
dens_mat[icrsh] = numpy.dot( numpy.dot(self.rot_mat[icrsh].conjugate().transpose(),dens_mat[icrsh]) , dens_mat[icrsh] = numpy.dot( numpy.dot(self.rot_mat[icrsh].conjugate().transpose(),dens_mat[icrsh]) ,
self.rot_mat[icrsh] ) self.rot_mat[icrsh] )
return dens_mat return dens_mat
# FIXME DETERMINE EQUIVALENCY OF SHELLS # Determine the number of equivalent shells
def sorts_of_atoms(self,lst): def sorts_of_atoms(self,lst):
""" """
This routine should determine the number of sorts in the double list lst This routine should determine the number of sorts in the double list lst
""" """
sortlst = [ lst[i][1] for i in xrange(len(lst)) ] sortlst = [ lst[i][1] for i in range(len(lst)) ]
sortlst.sort() sorts = len(set(sortlst))
sorts = 1
for i in xrange(len(sortlst)-1):
if sortlst[i+1]>sortlst[i]: sorts += 1
return sorts return sorts
# Determine the number of atoms
def number_of_atoms(self,lst): def number_of_atoms(self,lst):
""" """
This routine should determine the number of atoms in the double list lst This routine should determine the number of atoms in the double list lst
""" """
atomlst = [ lst[i][0] for i in xrange(len(lst)) ] atomlst = [ lst[i][0] for i in range(len(lst)) ]
atomlst.sort() atoms = len(set(atomlst))
atoms = 1
for i in xrange(len(atomlst)-1):
if atomlst[i+1]>atomlst[i]: atoms += 1
return atoms return atoms
############################## ##############################
# DUPLICATED, NEED TO REMOVE # # DUPLICATED, NEED TO REMOVE #
############################## ##############################