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[clean] remove Gf indices and remove calc_dc_for_density (unused)

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Alexander Hampel 2023-06-28 16:16:18 -04:00
parent 1848b3fa25
commit 406d3a2df4
1 changed files with 2 additions and 26 deletions
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28
python/triqs_dft_tools/sumk_dft.py
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@ -587,10 +587,10 @@ class SumkDFT(object):
for isp in range(self.n_spin_blocks[self.SO])] for isp in range(self.n_spin_blocks[self.SO])]
block_ind_list = [block for block, inner in gf_struct] block_ind_list = [block for block, inner in gf_struct]
if isinstance(mesh, MeshImFreq): if isinstance(mesh, MeshImFreq):
glist = lambda: [Gf(indices=inner, mesh=mesh) glist = lambda: [Gf(mesh=mesh, target_shape=[len(inner),len(inner)])
for block, inner in gf_struct] for block, inner in gf_struct]
else: else:
glist = lambda: [Gf(indices=inner, mesh=mesh) glist = lambda: [Gf(mesh=mesh, target_shape=[len(inner),len(inner)])
for block, inner in gf_struct] for block, inner in gf_struct]
G_latt = BlockGf(name_list=block_ind_list, G_latt = BlockGf(name_list=block_ind_list,
block_list=glist(), make_copies=False) block_list=glist(), make_copies=False)
@ -2342,30 +2342,6 @@ class SumkDFT(object):
# FIXME LEAVE UNDOCUMENTED # FIXME LEAVE UNDOCUMENTED
################ ################
def calc_dc_for_density(self, orb, dc_init, dens_mat, density=None, precision=0.01):
"""Searches for DC in order to fulfill charge neutrality.
If density is given, then DC is set such that the LOCAL charge of orbital
orb coincides with the given density."""
def F(dc):
self.calc_dc(dens_mat=dens_mat, U_interact=0,
J_hund=0, orb=orb, use_dc_value=dc)
if dens_req is None:
return self.total_density(mu=mu)
else:
return self.extract_G_loc()[orb].total_density()
if density is None:
density = self.density_required - self.charge_below
dc = dichotomy.dichotomy(function=F,
x_init=dc_init, y_value=density,
precision_on_y=precision, delta_x=0.5,
max_loops=100, x_name="Double Counting", y_name="Total Density",
verbosity=3)[0]
return dc
def check_projectors(self): def check_projectors(self):
"""Calculated the density matrix from projectors (DM = P Pdagger) to check that it is correct and """Calculated the density matrix from projectors (DM = P Pdagger) to check that it is correct and
specifically that it matches DFT.""" specifically that it matches DFT."""