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Update unit tests and bugfixes in BlockStructure

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Hermann Schnait 2019-06-24 12:33:22 +02:00
parent bd228de768
commit 9bc4643fdf
3 changed files with 11 additions and 12 deletions
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12
python/block_structure.py
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@ -446,7 +446,7 @@ class BlockStructure(object):
gf_struct[k] = range(len(gf_struct[k])) gf_struct[k] = range(len(gf_struct[k]))
self.gf_struct_solver[ish] = gf_struct self.gf_struct_solver[ish] = gf_struct
def adapt_deg_shells(gf_struct, ish=0): def adapt_deg_shells(self, gf_struct, ish=0):
""" Adapts the deg_shells to a new gf_struct """ Adapts the deg_shells to a new gf_struct
Internally called when using pick_gf_struct and map_gf_struct Internally called when using pick_gf_struct and map_gf_struct
""" """
@ -598,7 +598,7 @@ class BlockStructure(object):
if not k in su2so: if not k in su2so:
su2so[k] = (None, None) su2so[k] = (None, None)
adapt_deg_shells(gf_struct, ish) self.adapt_deg_shells(gf_struct, ish)
self.gf_struct_solver[ish] = gf_struct self.gf_struct_solver[ish] = gf_struct
self.solver_to_sumk[ish] = so2su self.solver_to_sumk[ish] = so2su
@ -816,7 +816,6 @@ class BlockStructure(object):
'The parameter ish in convert_gf is deprecated. Use ish_from and ish_to instead.') 'The parameter ish in convert_gf is deprecated. Use ish_from and ish_to instead.')
ish_from = ish ish_from = ish
ish_to = ish ish_to = ish
return self._convert_gf_or_matrix(G, G_struct, ish_from, ish_to, return self._convert_gf_or_matrix(G, G_struct, ish_from, ish_to,
show_warnings, G_out, space_from, space_to, **kwargs) show_warnings, G_out, space_from, space_to, **kwargs)
@ -866,7 +865,6 @@ class BlockStructure(object):
def _convert_gf_or_matrix(self, G, G_struct=None, ish_from=0, ish_to=None, show_warnings=True, def _convert_gf_or_matrix(self, G, G_struct=None, ish_from=0, ish_to=None, show_warnings=True,
G_out=None, space_from='solver', space_to='solver', **kwargs): G_out=None, space_from='solver', space_to='solver', **kwargs):
if ish_to is None: if ish_to is None:
ish_to = ish_from ish_to = ish_from
@ -955,8 +953,10 @@ class BlockStructure(object):
else: else:
maxdiff = G_back[name] - G[name] maxdiff = G_back[name] - G[name]
if space_to == 'solver': # do comparison in solver (ignore diff. in ignored orbitals) if space_to == 'solver' and self == G_struct: # do comparison in solver (ignore diff. in ignored orbitals)
maxdiff = G_struct._convert_gf_or_matrix({'ud':maxdiff}, self, ish_from=ish_from, tmp = self.create_matrix(space='sumk')
tmp[name] = maxdiff
maxdiff = G_struct._convert_gf_or_matrix(tmp, self, ish_from=ish_from,
ish_to=ish_to, ish_to=ish_to,
show_warnings=False, show_warnings=False,
space_from=space_from, space_to=space_to, **kwargs) space_from=space_from, space_to=space_to, **kwargs)

4
python/sumk_dft.py
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@ -1090,9 +1090,9 @@ class SumkDFT(object):
G_transformed = [ G_transformed = [
self.block_structure.convert_gf(G[ish], self.block_structure.convert_gf(G[ish],
full_structure, ish, mesh=G[ish].mesh.copy(), show_warnings=threshold, full_structure, ish, mesh=G[ish].mesh.copy(), show_warnings=threshold,
gf_function=type(G[ish]._first())) gf_function=type(G[ish]._first()), space_from='sumk', space_to='solver')
for ish in range(self.n_inequiv_shells)] for ish in range(self.n_inequiv_shells)]
#print 'c'
if analyse_deg_shells: if analyse_deg_shells:
self.analyse_deg_shells(G_transformed, threshold, include_shells) self.analyse_deg_shells(G_transformed, threshold, include_shells)
return G_transformed return G_transformed

7
test/analyse_block_structure_from_gf.py
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@ -26,7 +26,6 @@ G = SK.extract_G_loc()
# the original block structure # the original block structure
block_structure1 = SK.block_structure.copy() block_structure1 = SK.block_structure.copy()
G_new = SK.analyse_block_structure_from_gf(G) G_new = SK.analyse_block_structure_from_gf(G)
# the new block structure # the new block structure
@ -163,9 +162,9 @@ for conjugate in conjugate_values:
G_new = SK.analyse_block_structure_from_gf(G, 1.e-7) G_new = SK.analyse_block_structure_from_gf(G, 1.e-7)
# transform G_noisy etc. to the new block structure # transform G_noisy etc. to the new block structure
G_noisy = SK.block_structure.convert_gf(G_noisy, block_structure1, beta = G_noisy.mesh.beta) G_noisy = SK.block_structure.convert_gf(G_noisy, block_structure1, beta = G_noisy.mesh.beta, space_from='sumk')
G_pre_transform = SK.block_structure.convert_gf(G_pre_transform, block_structure1, beta = G_noisy.mesh.beta) G_pre_transform = SK.block_structure.convert_gf(G_pre_transform, block_structure1, beta = G_noisy.mesh.beta, space_from='sumk')
G_noisy_pre_transform = SK.block_structure.convert_gf(G_noisy_pre_transform, block_structure1, beta = G_noisy.mesh.beta) G_noisy_pre_transform = SK.block_structure.convert_gf(G_noisy_pre_transform, block_structure1, beta = G_noisy.mesh.beta, space_from='sumk')
assert len(SK.deg_shells[0]) == 2, "wrong number of equivalent groups found" assert len(SK.deg_shells[0]) == 2, "wrong number of equivalent groups found"
assert sorted([len(d) for d in SK.deg_shells[0]]) == [2,3], "wrong number of members in the equivalent groups found" assert sorted([len(d) for d in SK.deg_shells[0]]) == [2,3], "wrong number of members in the equivalent groups found"