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Shortened calc_density_correction, more tidying up

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Priyanka Seth 2014-11-09 12:10:40 +01:00
parent a7f2a5096f
commit 0114562baa
2 changed files with 41 additions and 55 deletions
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10
python/TODOFIX
View File

@ -1,9 +1,7 @@
* realfreq --> w? * remove inequiv_shells from sumk_lda, modify update_archive scripts
* matsubara --> iw?
Changed the following:
==========================
Substitutions:
* <<= --> << * <<= --> <<
* retval -> read_value * retval -> read_value
* Gupf -> G_upfold * Gupf -> G_upfold
@ -16,7 +14,6 @@ Changed the following:
SumK_LDA -> dft_input SumK_LDA -> dft_input
dft_band_input dft_band_input
SymmCorr -> dft_symmcorr_input SymmCorr -> dft_symmcorr_input
SumK_LDA_ParProj -> dft_parproj_input SumK_LDA_ParProj -> dft_parproj_input
SymmPar -> dft_symmpar_input SymmPar -> dft_symmpar_input
@ -37,6 +34,7 @@ symm_par_data -> symmpar_data
********** **********
* separated read_fortran_file, __repack, inequiv_shells into new converter_tools class from which hk and wien converters are derived * separated read_fortran_file, __repack, inequiv_shells into new converter_tools class from which hk and wien converters are derived
* truncated write loops in calc_density_correction
* moved find_dc, find_mu_nonint, check_projectors, sorts_of_atoms, * moved find_dc, find_mu_nonint, check_projectors, sorts_of_atoms,
number_of_atoms to end, not to be documented. number_of_atoms to end, not to be documented.

86
python/sumk_lda.py
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@ -120,6 +120,9 @@ class SumkLDA:
things_to_save=['chemical_potential','dc_imp','dc_energ','h_field'] things_to_save=['chemical_potential','dc_imp','dc_energ','h_field']
self.save(things_to_save) self.save(things_to_save)
################
# HDF5 FUNCTIONS
################
def read_input_from_hdf(self, subgrp, things_to_read=[], optional_things=[]): def read_input_from_hdf(self, subgrp, things_to_read=[], optional_things=[]):
""" """
@ -165,7 +168,7 @@ class SumkLDA:
subgroup_present = mpi.bcast(subgroup_present) subgroup_present = mpi.bcast(subgroup_present)
value_read = mpi.bcast(value_read) value_read = mpi.bcast(value_read)
return (subgroup_present, value_read) return subgroup_present, value_read
def save(self,things_to_save): def save(self,things_to_save):
@ -181,6 +184,9 @@ class SumkLDA:
mpi.report("%s not found, and so not stored."%it) mpi.report("%s not found, and so not stored."%it)
del ar del ar
################
# CORE FUNCTIONS
################
def downfold(self,ik,icrsh,sig,gf_to_downfold,gf_inp): def downfold(self,ik,icrsh,sig,gf_to_downfold,gf_inp):
"""Downfolding a block of the Greens function""" """Downfolding a block of the Greens function"""
@ -189,8 +195,9 @@ class SumkLDA:
isp = self.names_to_ind[self.SO][sig] # get spin index for proj. matrices isp = self.names_to_ind[self.SO][sig] # get spin index for proj. matrices
dim = self.corr_shells[icrsh][3] dim = self.corr_shells[icrsh][3]
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]
gf_downfolded.from_L_G_R(self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb],gf_to_downfold,self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb].conjugate().transpose()) # downfolding G gf_downfolded.from_L_G_R(projmat,gf_to_downfold,projmat.conjugate().transpose())
return gf_downfolded return gf_downfolded
@ -199,12 +206,12 @@ class SumkLDA:
"""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.names_to_ind[self.SO][sig] # get spin index for proj. matrices isp = self.names_to_ind[self.SO][sig] # get spin index for proj. matrices
dim = self.corr_shells[icrsh][3] dim = self.corr_shells[icrsh][3]
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]
gf_upfolded.from_L_G_R(self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb].conjugate().transpose(),gf_to_upfold,self.proj_mat[ik,isp,icrsh,0:dim,0:n_orb]) gf_upfolded.from_L_G_R(projmat.conjugate().transpose(),gf_to_upfold,projmat)
return gf_upfolded return gf_upfolded
@ -216,6 +223,7 @@ class SumkLDA:
assert ((direction=='toLocal')or(direction=='toGlobal')),"Give direction 'toLocal' or 'toGlobal' in rotloc!" assert ((direction=='toLocal')or(direction=='toGlobal')),"Give direction 'toLocal' or 'toGlobal' in rotloc!"
gf_rotated = gf_to_rotate.copy() gf_rotated = gf_to_rotate.copy()
if (direction=='toGlobal'): if (direction=='toGlobal'):
if ((self.rot_mat_time_inv[icrsh]==1) and (self.SO)): if ((self.rot_mat_time_inv[icrsh]==1) and (self.SO)):
@ -226,7 +234,7 @@ class SumkLDA:
elif (direction=='toLocal'): elif (direction=='toLocal'):
if ((self.rot_mat_time_inv[icrsh]==1)and(self.SO)): if ((self.rot_mat_time_inv[icrsh]==1) and (self.SO)):
gf_rotated << gf_rotated.transpose() gf_rotated << gf_rotated.transpose()
gf_rotated.from_L_G_R(self.rot_mat[icrsh].transpose(),gf_rotated,self.rot_mat[icrsh].conjugate()) gf_rotated.from_L_G_R(self.rot_mat[icrsh].transpose(),gf_rotated,self.rot_mat[icrsh].conjugate())
else: else:
@ -790,8 +798,10 @@ class SumkLDA:
def find_mu(self, precision = 0.01): def find_mu(self, precision = 0.01):
"""Searches for mu in order to give the desired charge """
A desired precision can be specified in precision.""" Searches for mu in order to give the desired charge
A desired precision can be specified in precision.
"""
F = lambda mu : self.total_density(mu = mu) F = lambda mu : self.total_density(mu = mu)
@ -809,7 +819,7 @@ class SumkLDA:
def extract_G_loc(self, mu=None, with_Sigma = True): def extract_G_loc(self, mu=None, with_Sigma = True):
""" """
extracts the local downfolded Green function at the chemical potential of the class. Extracts the local downfolded Green function at the chemical potential of the class.
At the end, the local G is rotated from the global coordinate system to the local system. At the end, the local G is rotated from the global coordinate system to the local system.
if with_Sigma = False: Sigma is not included => non-interacting local GF if with_Sigma = False: Sigma is not included => non-interacting local GF
""" """
@ -827,7 +837,6 @@ class SumkLDA:
S = self.lattice_gf_matsubara(ik=ik,mu=mu,with_Sigma = with_Sigma, beta = beta) S = self.lattice_gf_matsubara(ik=ik,mu=mu,with_Sigma = with_Sigma, beta = beta)
S *= self.bz_weights[ik] S *= self.bz_weights[ik]
for icrsh in xrange(self.n_corr_shells): for icrsh in xrange(self.n_corr_shells):
tmp = Gloc[icrsh].copy() # init temporary storage tmp = Gloc[icrsh].copy() # init temporary storage
for sig,gf in tmp: tmp[sig] << self.downfold(ik,icrsh,sig,S[sig],gf) for sig,gf in tmp: tmp[sig] << self.downfold(ik,icrsh,sig,S[sig],gf)
@ -883,7 +892,6 @@ class SumkLDA:
def calc_density_correction(self,filename = 'dens_mat.dat'): def calc_density_correction(self,filename = 'dens_mat.dat'):
""" Calculates the density correction in order to feed it back to the DFT calculations.""" """ Calculates the density correction in order to feed it back to the DFT calculations."""
assert (type(filename)==StringType), "filename has to be a string!" assert (type(filename)==StringType), "filename has to be a string!"
ntoi = self.names_to_ind[self.SO] ntoi = self.names_to_ind[self.SO]
@ -901,14 +909,11 @@ class SumkLDA:
dens[ib] = 0.0 dens[ib] = 0.0
for ik in mpi.slice_array(ikarray): for ik in mpi.slice_array(ikarray):
S = self.lattice_gf_matsubara(ik=ik,mu=self.chemical_potential) S = self.lattice_gf_matsubara(ik=ik,mu=self.chemical_potential)
for sig,g in S: for sig,g in S:
deltaN[sig][ik] = S[sig].density() deltaN[sig][ik] = S[sig].density()
dens[sig] += self.bz_weights[ik] * S[sig].total_density() dens[sig] += self.bz_weights[ik] * S[sig].total_density()
#put mpi Barrier: #put mpi Barrier:
for sig in deltaN: for sig in deltaN:
for ik in range(self.n_k): for ik in range(self.n_k):
@ -916,7 +921,6 @@ class SumkLDA:
dens[sig] = mpi.all_reduce(mpi.world,dens[sig],lambda x,y : x+y) dens[sig] = mpi.all_reduce(mpi.world,dens[sig],lambda x,y : x+y)
mpi.barrier() mpi.barrier()
# now save to file: # now save to file:
if (mpi.is_master_node()): if (mpi.is_master_node()):
if (self.SP==0): if (self.SP==0):
@ -930,7 +934,9 @@ class SumkLDA:
# write beta in ryderg-1 # write beta in ryderg-1
f.write("%.14f\n"%(S.mesh.beta*self.energy_unit)) f.write("%.14f\n"%(S.mesh.beta*self.energy_unit))
if (self.SP!=0): f1.write("%.14f\n"%(S.mesh.beta*self.energy_unit)) if (self.SP!=0): f1.write("%.14f\n"%(S.mesh.beta*self.energy_unit))
if (self.SP==0):
if (self.SP==0): # no spin-polarization
for ik in range(self.n_k): for ik in range(self.n_k):
f.write("%s\n"%self.n_orbitals[ik,0]) f.write("%s\n"%self.n_orbitals[ik,0])
for inu in range(self.n_orbitals[ik,0]): for inu in range(self.n_orbitals[ik,0]):
@ -941,41 +947,22 @@ class SumkLDA:
f.write("\n") f.write("\n")
f.write("\n") f.write("\n")
f.close() f.close()
elif ((self.SP==1)and(self.SO==0)):
for ik in range(self.n_k):
f.write("%s\n"%self.n_orbitals[ik,0])
for inu in range(self.n_orbitals[ik,0]):
for imu in range(self.n_orbitals[ik,0]):
f.write("%.14f %.14f "%(deltaN['up'][ik][inu,imu].real,deltaN['up'][ik][inu,imu].imag))
f.write("\n")
f.write("\n")
f.close()
for ik in range(self.n_k):
f1.write("%s\n"%self.n_orbitals[ik,1])
for inu in range(self.n_orbitals[ik,1]):
for imu in range(self.n_orbitals[ik,1]):
f1.write("%.14f %.14f "%(deltaN['down'][ik][inu,imu].real,deltaN['down'][ik][inu,imu].imag))
f1.write("\n")
f1.write("\n")
f1.close()
else:
for ik in range(self.n_k):
f.write("%s\n"%self.n_orbitals[ik,0])
for inu in range(self.n_orbitals[ik,0]):
for imu in range(self.n_orbitals[ik,0]):
f.write("%.14f %.14f "%(deltaN['ud'][ik][inu,imu].real,deltaN['ud'][ik][inu,imu].imag))
f.write("\n")
f.write("\n")
f.close()
for ik in range(self.n_k):
f1.write("%s\n"%self.n_orbitals[ik,0])
for inu in range(self.n_orbitals[ik,0]):
for imu in range(self.n_orbitals[ik,0]):
f1.write("%.14f %.14f "%(deltaN['ud'][ik][inu,imu].real,deltaN['ud'][ik][inu,imu].imag))
f1.write("\n")
f1.write("\n")
f1.close()
elif (self.SP==1): # with spin-polarization
# dict of filename : (spin index, block_name)
if self.SO==0: to_write = {f: (0, 'up'), f1: (1, 'down')}
if self.SO==1: to_write = {f: (0, 'ud'), f1: (0, 'ud')}
for fout in to_write.iterkeys():
isp, bn = to_write[fout]
for ik in range(self.n_k):
fout.write("%s\n"%self.n_orbitals[ik,isp])
for inu in range(self.n_orbitals[ik,isp]):
for imu in range(self.n_orbitals[ik,isp]):
fout.write("%.14f %.14f "%(deltaN[bn][ik][inu,imu].real,deltaN[bn][ik][inu,imu].imag))
fout.write("\n")
fout.write("\n")
fout.close()
return deltaN, dens return deltaN, dens
@ -985,6 +972,7 @@ class SumkLDA:
# FIXME LEAVE UNDOCUMENTED # FIXME LEAVE UNDOCUMENTED
################ ################
# 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, beta = 40, precision = 0.01):
def F(mu): def F(mu):