LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-22 20:34:38 +01:00
Code Issues Releases Wiki Activity

block_structure: add check_gf method

Browse Source
This commit is contained in:
Gernot J. Kraberger 2018-08-29 11:29:46 +02:00
parent f4ad91f8b4
commit 6c908e9c6e
2 changed files with 74 additions and 31 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

40
python/block_structure.py
View File

@ -281,6 +281,46 @@ class BlockStructure(object):
G = BlockGf(name_list = names, block_list = blocks)
return G
def check_gf(self, G, ish=None):
""" check whether the Green's function G has the right structure
This throws an error if the structure of G is not the same
as ``gf_struct_solver``.
Parameters
----------
G : BlockGf or list of BlockGf
Green's function to check
if it is a list, there should be as many entries as there
are shells, and the check is performed for all shells (unless
ish is given).
ish : int
shell index
default: 0 if G is just one Green's function is given,
check all if list of Green's functions is given
"""
if isinstance(G, list):
assert len(G) == len(self.gf_struct_solver),\
"list of G does not have the correct length"
if ish is None:
ishs = range(len(self.gf_struct_solver))
else:
ishs = [ish]
for ish in ishs:
self.check_gf(G[ish], ish=ish)
return
if ish is None:
ish = 0
for block in self.gf_struct_solver[ish]:
assert block in G.indices,\
"block " + block + " not in G (shell {})".format(ish)
for block, gf in G:
assert block in self.gf_struct_solver[ish],\
"block " + block + " not in struct (shell {})".format(ish)
assert list(gf.indices) == 2 * [map(str, self.gf_struct_solver[ish][block])],\
"block " + block + " has wrong indices (shell {})".format(ish)
def convert_gf(self,G,G_struct,ish=0,show_warnings=True,**kwargs):
""" Convert BlockGf from its structure to this structure.

65
test/blockstructure.py
View File

@ -4,7 +4,7 @@ from pytriqs.gf import *
from pytriqs.utility.comparison_tests import assert_block_gfs_are_close
from triqs_dft_tools.block_structure import BlockStructure
SK = SumkDFT('blockstructure.in.h5',use_dft_blocks=True)
SK = SumkDFT('blockstructure.in.h5', use_dft_blocks=True)
original_bs = SK.block_structure
@ -13,56 +13,59 @@ pick1 = original_bs.copy()
pick1.pick_gf_struct_solver([{'up_0': [1], 'up_1': [0], 'down_1': [0]}])
# check loading a block_structure from file
SK.block_structure = SK.load(['block_structure'],'mod')[0]
SK.block_structure = SK.load(['block_structure'], 'mod')[0]
assert SK.block_structure == pick1, 'loading SK block structure from file failed'
# check SumkDFT backward compatibility
sk_pick1 = BlockStructure(gf_struct_sumk = SK.gf_struct_sumk,
gf_struct_solver = SK.gf_struct_solver,
solver_to_sumk = SK.solver_to_sumk,
sumk_to_solver = SK.sumk_to_solver,
solver_to_sumk_block = SK.solver_to_sumk_block,
deg_shells = SK.deg_shells)
sk_pick1 = BlockStructure(gf_struct_sumk=SK.gf_struct_sumk,
gf_struct_solver=SK.gf_struct_solver,
solver_to_sumk=SK.solver_to_sumk,
sumk_to_solver=SK.sumk_to_solver,
solver_to_sumk_block=SK.solver_to_sumk_block,
deg_shells=SK.deg_shells)
assert sk_pick1 == pick1, 'constructing block structure from SumkDFT properties failed'
# check pick_gf_struct_sumk
pick2 = original_bs.copy()
pick2.pick_gf_struct_sumk([{'up': [1, 2], 'down': [0,1]}])
pick2.pick_gf_struct_sumk([{'up': [1, 2], 'down': [0, 1]}])
# check map_gf_struct_solver
mapping = [{ ('down_0', 0):('down', 0),
('down_0', 1):('down', 2),
('down_1', 0):('down', 1),
('up_0', 0) :('down_1', 0),
('up_0', 1) :('up_0', 0) }]
mapping = [{('down_0', 0): ('down', 0),
('down_0', 1): ('down', 2),
('down_1', 0): ('down', 1),
('up_0', 0): ('down_1', 0),
('up_0', 1): ('up_0', 0)}]
map1 = original_bs.copy()
map1.map_gf_struct_solver(mapping)
# check create_gf
G1 = original_bs.create_gf(beta=40,n_points=3)
G1 = original_bs.create_gf(beta=40, n_points=3)
i = 1
for block,gf in G1:
for block, gf in G1:
gf << SemiCircular(i)
i+=1
i += 1
original_bs.check_gf(G1)
original_bs.check_gf([G1])
# check approximate_as_diagonal
offd = original_bs.copy()
offd.approximate_as_diagonal()
# check map_gf_struct_solver
G2 = map1.convert_gf(G1,original_bs,beta=40,n_points=3,show_warnings=False)
G2 = map1.convert_gf(G1, original_bs, beta=40, n_points=3, show_warnings=False)
# check full_structure
full = BlockStructure.full_structure([{'up_0': [0, 1], 'up_1': [0], 'down_1': [0], 'down_0': [0, 1]}],None)
full = BlockStructure.full_structure(
[{'up_0': [0, 1], 'up_1': [0], 'down_1': [0], 'down_0': [0, 1]}], None)
# check __eq__
assert full==full, 'equality not correct (equal structures not equal)'
assert pick1==pick1, 'equality not correct (equal structures not equal)'
assert pick1!=pick2, 'equality not correct (different structures not different)'
assert original_bs!=offd, 'equality not correct (different structures not different)'
assert full == full, 'equality not correct (equal structures not equal)'
assert pick1 == pick1, 'equality not correct (equal structures not equal)'
assert pick1 != pick2, 'equality not correct (different structures not different)'
assert original_bs != offd, 'equality not correct (different structures not different)'
if mpi.is_master_node():
with HDFArchive('blockstructure.out.h5','w') as ar:
with HDFArchive('blockstructure.out.h5', 'w') as ar:
ar['original_bs'] = original_bs
ar['pick1'] = pick1
ar['pick2'] = pick2
@ -75,10 +78,10 @@ if mpi.is_master_node():
# cannot use h5diff because BlockStructure testing is not implemented
# there (and seems difficult to implement because it would mix triqs
# and dft_tools)
with HDFArchive('blockstructure.out.h5','r') as ar,\
HDFArchive('blockstructure.ref.h5','r') as ar2:
for k in ar2:
if isinstance(ar[k],BlockGf):
assert_block_gfs_are_close(ar[k],ar2[k],1.e-6)
else:
assert ar[k]==ar2[k], '{} not equal'.format(k)
with HDFArchive('blockstructure.out.h5', 'r') as ar,\
HDFArchive('blockstructure.ref.h5', 'r') as ar2:
for k in ar2:
if isinstance(ar[k], BlockGf):
assert_block_gfs_are_close(ar[k], ar2[k], 1.e-6)
else:
assert ar[k] == ar2[k], '{} not equal'.format(k)