mirror of https://github.com/triqs/dft_tools
85 lines
3.1 KiB
Python
85 lines
3.1 KiB
Python
from triqs_dft_tools.sumk_dft import *
|
|
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
|
|
|
|
SK = SumkDFT('blockstructure.in.h5',use_dft_blocks=True)
|
|
|
|
original_bs = SK.block_structure
|
|
|
|
# check pick_gf_struct_solver
|
|
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]
|
|
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)
|
|
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]}])
|
|
|
|
# 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) }]
|
|
map1 = original_bs.copy()
|
|
map1.map_gf_struct_solver(mapping)
|
|
|
|
# check create_gf
|
|
G1 = original_bs.create_gf(beta=40,n_points=3)
|
|
i = 1
|
|
for block,gf in G1:
|
|
gf << SemiCircular(i)
|
|
i+=1
|
|
|
|
# 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)
|
|
|
|
# check full_structure
|
|
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)'
|
|
|
|
if mpi.is_master_node():
|
|
with HDFArchive('blockstructure.out.h5','w') as ar:
|
|
ar['original_bs'] = original_bs
|
|
ar['pick1'] = pick1
|
|
ar['pick2'] = pick2
|
|
ar['map1'] = map1
|
|
ar['offd'] = offd
|
|
ar['G1'] = G1
|
|
ar['G2'] = G2
|
|
ar['full'] = full
|
|
|
|
# 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)
|