mirror of
https://github.com/triqs/dft_tools
synced 2024-08-06 20:40:00 +02:00
block_structure: pick_gf_struct_sumk with transformation
plus little bug fixes
This commit is contained in:
Gernot J. Kraberger
Hermann Schnait
parent
6a889fab8c
commit
8130d6b9fc
@ -217,10 +217,10 @@ class BlockStructure(object):
|
||||
|
||||
@property
|
||||
def sumk_to_solver_block(self):
|
||||
if self.corr_to_inequiv is None:
|
||||
if self.inequiv_to_corr is None:
|
||||
return None
|
||||
ret = []
|
||||
for icrsh, ish in enumerate(self.corr_to_inequiv):
|
||||
for ish, icrsh in enumerate(self.inequiv_to_corr):
|
||||
d = defaultdict(list)
|
||||
for block_solver, block_sumk in self.solver_to_sumk_block[ish].iteritems():
|
||||
d[block_sumk].append(block_solver)
|
||||
@ -252,6 +252,7 @@ class BlockStructure(object):
|
||||
"give one transformation per correlated shell"
|
||||
|
||||
for icrsh in range(len(trans)):
|
||||
ish = self.corr_to_inequiv[icrsh]
|
||||
if trans[icrsh] is None:
|
||||
trans[icrsh] = {block: np.eye(len(indices))
|
||||
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
|
||||
# not included in gf_struct_solver
|
||||
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
|
||||
return trans
|
||||
|
||||
@ -381,7 +382,7 @@ class BlockStructure(object):
|
||||
deg_shells = [[] for ish in range(len(gf_struct))],
|
||||
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.
|
||||
|
||||
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]
|
||||
|
||||
# create new solver_to_sumk
|
||||
so2su={}
|
||||
so2su = {}
|
||||
so2su_block = {}
|
||||
for blk,idxs in gf_struct.items():
|
||||
for blk, idxs in gf_struct.items():
|
||||
for i in range(len(idxs)):
|
||||
so2su[(blk,i)]=self.solver_to_sumk[ish][(blk,idxs[i])]
|
||||
so2su_block[blk]=so2su[(blk,i)][0]
|
||||
so2su[(blk, i)] = self.solver_to_sumk[ish][(blk, idxs[i])]
|
||||
so2su_block[blk] = so2su[(blk, i)][0]
|
||||
self.solver_to_sumk[ish] = so2su
|
||||
self.solver_to_sumk_block[ish] = so2su_block
|
||||
# create new sumk_to_solver
|
||||
for k,v in self.sumk_to_solver[ish].items():
|
||||
blk,ind=v
|
||||
for k, v in self.sumk_to_solver[ish].items():
|
||||
blk, ind = v
|
||||
if blk in gf_struct and ind in gf_struct[blk]:
|
||||
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:
|
||||
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
|
||||
for k in gf_struct:
|
||||
gf_struct[k]=range(len(gf_struct[k]))
|
||||
self.gf_struct_solver[ish]=gf_struct
|
||||
gf_struct[k] = range(len(gf_struct[k]))
|
||||
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.
|
||||
|
||||
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
|
||||
but the sumk Gf.
|
||||
"""
|
||||
eff_trans_sumk = self.effective_transformation_sumk
|
||||
|
||||
# TODO: when there is a transformation matrix, this should
|
||||
# first zero out the corresponding rows of (a copy of) T and then
|
||||
# pick_gf_struct_solver all lines of (the copy of) T that have at least
|
||||
# one non-zero entry
|
||||
assert len(eff_trans_sumk) == len(new_gf_struct),\
|
||||
"new_gf_struct has the wrong length"
|
||||
|
||||
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 = []
|
||||
# construct gfs, which is the equivalent of new_gf_struct
|
||||
# but according to the solver Gf, by using the sumk_to_solver
|
||||
# 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({})
|
||||
for block in new_gf_struct[ish].keys():
|
||||
for ind in new_gf_struct[ish][block]:
|
||||
ind_sol = self.sumk_to_solver[ish][(block,ind)]
|
||||
if not ind_sol[0] in gfs[ish]:
|
||||
gfs[ish][ind_sol[0]]=[]
|
||||
gfs[ish][ind_sol[0]].append(ind_sol[1])
|
||||
for block in new_gf_struct_transformed[icrsh].keys():
|
||||
for ind in new_gf_struct_transformed[icrsh][block]:
|
||||
ind_sol = self.sumk_to_solver[ish][(block, ind)]
|
||||
if not ind_sol[0] in gfs[icrsh]:
|
||||
gfs[icrsh][ind_sol[0]] = []
|
||||
gfs[icrsh][ind_sol[0]].append(ind_sol[1])
|
||||
self.pick_gf_struct_solver(gfs)
|
||||
|
||||
def map_gf_struct_solver(self, mapping):
|
||||
@ -730,6 +753,8 @@ class BlockStructure(object):
|
||||
|
||||
# create a Green's function to hold the result
|
||||
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)
|
||||
else:
|
||||
self.check_gf(G_out, ish=ish_to, space=space_to)
|
||||
|
||||
@ -1080,7 +1080,7 @@ class SumkDFT(object):
|
||||
full_structure = BlockStructure.full_structure(
|
||||
[{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 ish in range(self.n_inequiv_shells)],None)
|
||||
for ish in range(self.n_inequiv_shells)],self.corr_to_inequiv)
|
||||
G_transformed = [
|
||||
self.block_structure.convert_gf(G[ish],
|
||||
full_structure, ish, mesh=G[ish].mesh.copy(), show_warnings=threshold,
|
||||
|
||||
@ -106,6 +106,22 @@ cmp(pick3.effective_transformation_solver,
|
||||
'down_0': np.array([[0, 1, 2],
|
||||
[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
|
||||
mapping = [{('down_0', 0): ('down', 0),
|
||||
('down_0', 1): ('down', 2),
|
||||
|
||||
Loading…
Reference in New Issue
Block a user