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block_structure: pick_gf_struct_sumk with transformation

plus little bug fixes
This commit is contained in:
Gernot J. Kraberger 2018-09-13 16:27:12 +02:00 committed by Hermann Schnait
parent 6a889fab8c
commit 8130d6b9fc
3 changed files with 68 additions and 27 deletions

View File

@ -217,10 +217,10 @@ class BlockStructure(object):
@property @property
def sumk_to_solver_block(self): def sumk_to_solver_block(self):
if self.corr_to_inequiv is None: if self.inequiv_to_corr is None:
return None return None
ret = [] ret = []
for icrsh, ish in enumerate(self.corr_to_inequiv): for ish, icrsh in enumerate(self.inequiv_to_corr):
d = defaultdict(list) d = defaultdict(list)
for block_solver, block_sumk in self.solver_to_sumk_block[ish].iteritems(): for block_solver, block_sumk in self.solver_to_sumk_block[ish].iteritems():
d[block_sumk].append(block_solver) d[block_sumk].append(block_solver)
@ -252,6 +252,7 @@ class BlockStructure(object):
"give one transformation per correlated shell" "give one transformation per correlated shell"
for icrsh in range(len(trans)): for icrsh in range(len(trans)):
ish = self.corr_to_inequiv[icrsh]
if trans[icrsh] is None: if trans[icrsh] is None:
trans[icrsh] = {block: np.eye(len(indices)) trans[icrsh] = {block: np.eye(len(indices))
for block, indices in self.gf_struct_sumk[icrsh]} for block, indices in self.gf_struct_sumk[icrsh]}
@ -273,7 +274,7 @@ class BlockStructure(object):
# zero out all the lines of the transformation that are # zero out all the lines of the transformation that are
# not included in gf_struct_solver # not included in gf_struct_solver
for iorb, norb in enumerate(self.gf_struct_sumk_dict[icrsh][block]): for iorb, norb in enumerate(self.gf_struct_sumk_dict[icrsh][block]):
if self.sumk_to_solver[icrsh][(block, norb)][0] is None: if self.sumk_to_solver[ish][(block, norb)][0] is None:
trans[icrsh][block][iorb, :] = 0.0 trans[icrsh][block][iorb, :] = 0.0
return trans return trans
@ -381,7 +382,7 @@ class BlockStructure(object):
deg_shells = [[] for ish in range(len(gf_struct))], deg_shells = [[] for ish in range(len(gf_struct))],
corr_to_inequiv = corr_to_inequiv) corr_to_inequiv = corr_to_inequiv)
def pick_gf_struct_solver(self,new_gf_struct): def pick_gf_struct_solver(self, new_gf_struct):
""" Pick selected orbitals within blocks. """ Pick selected orbitals within blocks.
This throws away parts of the Green's function that (for some This throws away parts of the Green's function that (for some
@ -419,28 +420,28 @@ class BlockStructure(object):
gf_struct = new_gf_struct[ish] gf_struct = new_gf_struct[ish]
# create new solver_to_sumk # create new solver_to_sumk
so2su={} so2su = {}
so2su_block = {} so2su_block = {}
for blk,idxs in gf_struct.items(): for blk, idxs in gf_struct.items():
for i in range(len(idxs)): for i in range(len(idxs)):
so2su[(blk,i)]=self.solver_to_sumk[ish][(blk,idxs[i])] so2su[(blk, i)] = self.solver_to_sumk[ish][(blk, idxs[i])]
so2su_block[blk]=so2su[(blk,i)][0] so2su_block[blk] = so2su[(blk, i)][0]
self.solver_to_sumk[ish] = so2su self.solver_to_sumk[ish] = so2su
self.solver_to_sumk_block[ish] = so2su_block self.solver_to_sumk_block[ish] = so2su_block
# create new sumk_to_solver # create new sumk_to_solver
for k,v in self.sumk_to_solver[ish].items(): for k, v in self.sumk_to_solver[ish].items():
blk,ind=v blk, ind = v
if blk in gf_struct and ind in gf_struct[blk]: if blk in gf_struct and ind in gf_struct[blk]:
new_ind = gf_struct[blk].index(ind) new_ind = gf_struct[blk].index(ind)
self.sumk_to_solver[ish][k]=(blk,new_ind) self.sumk_to_solver[ish][k] = (blk, new_ind)
else: else:
self.sumk_to_solver[ish][k]=(None,None) self.sumk_to_solver[ish][k] = (None, None)
# reindexing gf_struct so that it starts with 0 # reindexing gf_struct so that it starts with 0
for k in gf_struct: for k in gf_struct:
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 pick_gf_struct_sumk(self,new_gf_struct): def pick_gf_struct_sumk(self, new_gf_struct):
""" Pick selected orbitals within blocks. """ Pick selected orbitals within blocks.
This throws away parts of the Green's function that (for some This throws away parts of the Green's function that (for some
@ -475,24 +476,46 @@ class BlockStructure(object):
However, the indices are not according to the solver Gf However, the indices are not according to the solver Gf
but the sumk Gf. but the sumk Gf.
""" """
eff_trans_sumk = self.effective_transformation_sumk
# TODO: when there is a transformation matrix, this should assert len(eff_trans_sumk) == len(new_gf_struct),\
# first zero out the corresponding rows of (a copy of) T and then "new_gf_struct has the wrong length"
# pick_gf_struct_solver all lines of (the copy of) T that have at least
# one non-zero entry new_gf_struct_transformed = copy.deepcopy(new_gf_struct)
# when there is a transformation matrix, this first zeroes out
# the corresponding rows of (a copy of) T and then applies
# pick_gf_struct_solver for all lines of T that have at least
# one non-zero entry
for icrsh in range(len(new_gf_struct)):
for block, indices in self.gf_struct_sumk[icrsh]:
if not block in new_gf_struct[icrsh]:
del new_gf_struct_transformed[block]
continue
T = eff_trans_sumk[icrsh][block]
for index in indices:
if not index in new_gf_struct[icrsh][block]:
T[:, index] = 0.0
new_indices = []
for index in indices:
if np.any(np.abs(T[index, :]) > 1.e-15):
new_indices.append(index)
new_gf_struct_transformed[icrsh][block] = new_indices
gfs = [] gfs = []
# construct gfs, which is the equivalent of new_gf_struct # construct gfs, which is the equivalent of new_gf_struct
# but according to the solver Gf, by using the sumk_to_solver # but according to the solver Gf, by using the sumk_to_solver
# mapping # mapping
for ish in range(len(new_gf_struct)): for icrsh in range(len(new_gf_struct_transformed)):
ish = self.corr_to_inequiv[icrsh]
gfs.append({}) gfs.append({})
for block in new_gf_struct[ish].keys(): for block in new_gf_struct_transformed[icrsh].keys():
for ind in new_gf_struct[ish][block]: for ind in new_gf_struct_transformed[icrsh][block]:
ind_sol = self.sumk_to_solver[ish][(block,ind)] ind_sol = self.sumk_to_solver[ish][(block, ind)]
if not ind_sol[0] in gfs[ish]: if not ind_sol[0] in gfs[icrsh]:
gfs[ish][ind_sol[0]]=[] gfs[icrsh][ind_sol[0]] = []
gfs[ish][ind_sol[0]].append(ind_sol[1]) gfs[icrsh][ind_sol[0]].append(ind_sol[1])
self.pick_gf_struct_solver(gfs) self.pick_gf_struct_solver(gfs)
def map_gf_struct_solver(self, mapping): def map_gf_struct_solver(self, mapping):
@ -730,6 +753,8 @@ class BlockStructure(object):
# create a Green's function to hold the result # create a Green's function to hold the result
if G_out is None: if G_out is None:
if not 'mesh' in kwargs and not 'beta' in kwargs:
kwargs['mesh'] = G.mesh
G_out = self.create_gf(ish=ish_to, space=space_to, **kwargs) G_out = self.create_gf(ish=ish_to, space=space_to, **kwargs)
else: else:
self.check_gf(G_out, ish=ish_to, space=space_to) self.check_gf(G_out, ish=ish_to, space=space_to)

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@ -1080,7 +1080,7 @@ class SumkDFT(object):
full_structure = BlockStructure.full_structure( full_structure = BlockStructure.full_structure(
[{sp:range(self.corr_shells[self.inequiv_to_corr[ish]]['dim']) [{sp:range(self.corr_shells[self.inequiv_to_corr[ish]]['dim'])
for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']]} for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']]}
for ish in range(self.n_inequiv_shells)],None) for ish in range(self.n_inequiv_shells)],self.corr_to_inequiv)
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,

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@ -106,6 +106,22 @@ cmp(pick3.effective_transformation_solver,
'down_0': np.array([[0, 1, 2], 'down_0': np.array([[0, 1, 2],
[3, 4, 5]])}]) [3, 4, 5]])}])
pick4 = original_bs.copy()
pick4.transformation = [np.array([[0, 1, 0], [1, 0, 0], [0, 0, 1]])]
pick4.pick_gf_struct_sumk([{'up': [1, 2], 'down': [0, 1]}])
cmp(pick2.gf_struct_sumk, pick4.gf_struct_sumk)
cmp(pick2.gf_struct_solver, pick4.gf_struct_solver)
assert pick4.sumk_to_solver == [{('up', 0): ('up_0', 0),
('up', 1): (None, None),
('up', 2): ('up_1', 0),
('down', 2): (None, None),
('down', 1): ('down_0', 1),
('down', 0): ('down_0', 0)}]
assert pick4.solver_to_sumk == [{('up_1', 0): ('up', 2),
('up_0', 0): ('up', 0),
('down_0', 0): ('down', 0),
('down_0', 1): ('down', 1)}]
# check map_gf_struct_solver # check map_gf_struct_solver
mapping = [{('down_0', 0): ('down', 0), mapping = [{('down_0', 0): ('down', 0),
('down_0', 1): ('down', 2), ('down_0', 1): ('down', 2),