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block_structure: effective_transformation_sumk

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This commit is contained in:
Gernot J. Kraberger 2018-09-07 11:27:07 +02:00 committed by Hermann Schnait
parent 5fd74f73b7
commit 2d48119876
2 changed files with 101 additions and 6 deletions
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52
python/block_structure.py
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@ -133,6 +133,8 @@ class BlockStructure(object):
The list for each shell is sorted alphabetically by block name.
"""
if self.gf_struct_solver is None:
return None
# we sort by block name in order to get a reproducible result
return [sorted([(k, v) for k, v in gfs.iteritems()], key=lambda x: x[0])
for gfs in self.gf_struct_solver]
@ -180,15 +182,55 @@ class BlockStructure(object):
``gf_struct_sumk_dict[ish][bname]``
is a list of the indices of block ``bname`` of shell ``ish``.
"""
if self.gf_struct_sumk is None:
return None
return [{block: indices for block, indices in gfs}
for gfs in self.gf_struct_sumk]
@property
def effective_transformation(self):
# TODO: if transformation is None, return np.eye
# TODO: zero out all the lines of the transformation that are
# not included in gf_struct_solver
return self.transformation
def effective_transformation_sumk(self):
trans = copy.deepcopy(self.transformation)
if self.gf_struct_sumk is None:
raise Exception('gf_struct_sumk not set.')
if self.gf_struct_solver is None:
raise Exception('gf_struct_solver not set.')
if trans is None:
trans = [{block: np.eye(len(indices)) for block, indices in gfs}
for gfs in self.gf_struct_sumk]
assert isinstance(trans, list),\
"transformation has to be a list"
assert len(trans) == len(self.gf_struct_sumk),\
"give one transformation per correlated shell"
for icrsh in range(len(trans)):
if trans[icrsh] is None:
trans[icrsh] = {block: np.eye(len(indices))
for block, indices in self.gf_struct_sumk[icrsh]}
if not isinstance(trans[icrsh], dict):
trans[icrsh] = {block: copy.deepcopy(trans[icrsh])
for block, indices in self.gf_struct_sumk[icrsh]}
assert trans[icrsh].keys() == self.gf_struct_sumk_dict[icrsh].keys(),\
"wrong block names used in transformation (icrsh = {})".format(icrsh)
for block in trans[icrsh]:
assert trans[icrsh][block].shape[0] == trans[icrsh][block].shape[1],\
"Transformation has to be quadratic; throwing away orbitals can be achieved on the level of the mapping. (icrsh = {}, block = {})".format(icrsh, block)
assert trans[icrsh][block].shape[0] == len(self.gf_struct_sumk_dict[icrsh][block]),\
"Transformation block shape does not match gf_struct_sumk. (icrsh = {}, block = {})".format(icrsh, block)
# 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:
trans[icrsh][block][iorb, :] = 0.0
return trans
@classmethod
def full_structure(cls,gf_struct,corr_to_inequiv):

55
test/blockstructure.py
View File

@ -3,15 +3,38 @@ from pytriqs.utility.h5diff import h5diff
from pytriqs.gf import *
from pytriqs.utility.comparison_tests import assert_block_gfs_are_close
from triqs_dft_tools.block_structure import BlockStructure
import numpy as np
from pytriqs.utility.h5diff import compare, failures
def cmp(a, b, precision=1.e-15):
compare('', a, b, 0, precision)
if failures:
raise AssertionError('\n'.join(failures))
SK = SumkDFT('blockstructure.in.h5', use_dft_blocks=True)
original_bs = SK.block_structure
cmp(original_bs.effective_transformation_sumk,
[{'down': np.array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]]),
'up': np.array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])}])
# check pick_gf_struct_solver
pick1 = original_bs.copy()
pick1.pick_gf_struct_solver([{'up_0': [1], 'up_1': [0], 'down_1': [0]}])
cmp(pick1.effective_transformation_sumk,
[{'down': np.array([[0., 0., 0.],
[0., 0., 0.],
[0., 0., 1.]]),
'up': np.array([[0., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])}])
# check loading a block_structure from file
SK.block_structure = SK.load(['block_structure'], 'mod')[0]
assert SK.block_structure == pick1, 'loading SK block structure from file failed'
@ -25,10 +48,36 @@ sk_pick1 = BlockStructure(gf_struct_sumk=SK.gf_struct_sumk,
deg_shells=SK.deg_shells)
assert sk_pick1 == pick1, 'constructing block structure from SumkDFT properties failed'
cmp(pick1.effective_transformation_sumk,
[{'down': np.array([[0., 0., 0.],
[0., 0., 0.],
[0., 0., 1.]]),
'up': np.array([[0., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])}])
# check pick_gf_struct_sumk
pick2 = original_bs.copy()
pick2.pick_gf_struct_sumk([{'up': [1, 2], 'down': [0, 1]}])
cmp(pick2.effective_transformation_sumk,
[{'down': np.array([[1., 0., 0.],
[0., 1., 0.],
[0., 0., 0.]]),
'up': np.array([[0., 0., 0.],
[0., 1., 0.],
[0., 0., 1.]])}])
pick3 = pick2.copy()
pick3.transformation = [np.reshape(range(9), (3, 3))]
cmp(pick3.effective_transformation_sumk,
[{'down': np.array([[0, 1, 2],
[3, 4, 5],
[0, 0, 0]]),
'up': np.array([[0, 0, 0],
[3, 4, 5],
[6, 7, 8]])}])
# check map_gf_struct_solver
mapping = [{('down_0', 0): ('down', 0),
('down_0', 1): ('down', 2),
@ -61,7 +110,11 @@ G_sumk = BlockGf(mesh=G1.mesh, gf_struct=original_bs.gf_struct_sumk[0])
for i in range(3):
G_sumk['up'][i, i] << SemiCircular(1 if i < 2 else 2)
G_sumk['down'][i, i] << SemiCircular(4 if i < 2 else 3)
G3 = original_bs.convert_gf(G_sumk, None, space_from='sumk', beta=40, n_points=3)
G3 = original_bs.convert_gf(G_sumk,
None,
space_from='sumk',
beta=40,
n_points=3)
assert_block_gfs_are_close(G1, G3)
assert original_bs.gf_struct_sumk_list ==\