LCPQ/dft_tools
3
0
Fork 0
mirror of https://github.com/triqs/dft_tools synced 2024-12-23 04:43:42 +01:00
Code Issues Releases Wiki Activity

fix transport test, allow for parallel execution of tests

Browse Source
This commit is contained in:
Alexander Hampel 2022-04-15 10:31:14 -04:00
parent 66b3719c9b
commit 213016ee1c
3 changed files with 6 additions and 5 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
python/triqs_dft_tools/sumk_dft_tools.py
View File

@ -862,7 +862,7 @@ class SumkDFTTools(SumkDFT):
if ishell is not None: if ishell is not None:
gf_struct_parproj = [ gf_struct_parproj = [
(sp, self.shells[ishell]['dim']) for sp in spn] (sp, self.shells[ishell]['dim']) for sp in spn]
G_loc = BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=self.Sigma_imp_w[0].mesh)) G_loc = BlockGf(name_block_generator=[(block, GfReFreq(target_shape=(block_dim, block_dim), mesh=self.Sigma_imp[0].mesh))
for block, block_dim in gf_struct_parproj], make_copies=False) for block, block_dim in gf_struct_parproj], make_copies=False)
G_loc.zero() G_loc.zero()
@ -1207,7 +1207,7 @@ class SumkDFTTools(SumkDFT):
spn = self.spin_block_names[self.corr_shells[icrsh]['SO']] spn = self.spin_block_names[self.corr_shells[icrsh]['SO']]
glist = lambda: [GfReFreq(target_shape=(block_dim, block_dim), window=(self.omega[ glist = lambda: [GfReFreq(target_shape=(block_dim, block_dim), window=(self.omega[
0], self.omega[-1]), n_points=n_om) for block, block_dim in self.gf_struct_sumk[icrsh]] 0], self.omega[-1]), n_points=n_om) for block, block_dim in self.gf_struct_sumk[icrsh]]
self.Sigma_imp_w[icrsh] = BlockGf( self.Sigma_imp[icrsh] = BlockGf(
name_list=spn, block_list=glist(), make_copies=False) name_list=spn, block_list=glist(), make_copies=False)
for i, g in self.Sigma_imp[icrsh]: for i, g in self.Sigma_imp[icrsh]:
for iL in g.indices[0]: for iL in g.indices[0]:

BIN
test/python/SrVO3_Sigma_transport.h5 Normal file
View File

Binary file not shown.

3
test/python/srvo3_transp.py
View File

@ -20,6 +20,7 @@
################################################################################ ################################################################################
from numpy import * from numpy import *
from h5 import HDFArchive
from triqs_dft_tools.converters.wien2k import * from triqs_dft_tools.converters.wien2k import *
from triqs_dft_tools.sumk_dft import * from triqs_dft_tools.sumk_dft import *
from triqs_dft_tools.sumk_dft_tools import * from triqs_dft_tools.sumk_dft_tools import *
@ -32,7 +33,7 @@ Converter = Wien2kConverter(filename='SrVO3', repacking=True)
Converter.convert_dft_input() Converter.convert_dft_input()
Converter.convert_transport_input() Converter.convert_transport_input()
with HDFArchive('SrVO3_Sigma.h5', 'a') as ar: with HDFArchive('SrVO3_Sigma_transport.h5', 'a') as ar:
Sigma = ar['dmft_transp_input']['Sigma_w'] Sigma = ar['dmft_transp_input']['Sigma_w']
SK = SumkDFTTools(hdf_file='SrVO3.ref.h5', mesh=Sigma.mesh, use_dft_blocks=True) SK = SumkDFTTools(hdf_file='SrVO3.ref.h5', mesh=Sigma.mesh, use_dft_blocks=True)
SK.set_Sigma([Sigma]) SK.set_Sigma([Sigma])