From d7d720141e129bfe849b7fbe77695262042d9386 Mon Sep 17 00:00:00 2001 From: Olivier Parcollet Date: Wed, 5 Apr 2017 20:58:01 +0200 Subject: [PATCH] Port to new Python interface for Gf - Minor changes - tests are ok --- CMakeLists.txt | 4 ++-- python/block_structure.py | 2 +- python/converters/plovasp/examples/ce/hf_solver.py | 2 +- python/converters/plovasp/examples/srvo3/conv_example.py | 2 +- python/sumk_dft.py | 6 +++--- python/sumk_dft_tools.py | 6 +++--- python/symmetry.py | 2 +- python/trans_basis.py | 2 +- test/blockstructure.py | 2 +- test/sigma_from_file.py | 4 ++-- test/srvo3_Gloc.py | 2 +- 11 files changed, 17 insertions(+), 17 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index f883b30e..15f67e33 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,6 +1,6 @@ # Version number of the application -set (DFT_TOOLS_VERSION "1.4") -set (DFT_TOOLS_RELEASE "1.4.0") +set (DFT_TOOLS_VERSION "1.5") +set (DFT_TOOLS_RELEASE "1.5.0") # Append triqs installed files to the cmake load path list(APPEND CMAKE_MODULE_PATH ${TRIQS_PATH}/share/triqs/cmake) diff --git a/python/block_structure.py b/python/block_structure.py index 9ae7f740..b0903161 100644 --- a/python/block_structure.py +++ b/python/block_structure.py @@ -1,6 +1,6 @@ import copy import numpy as np -from pytriqs.gf.local import GfImFreq, BlockGf +from pytriqs.gf import GfImFreq, BlockGf from ast import literal_eval from warnings import warn diff --git a/python/converters/plovasp/examples/ce/hf_solver.py b/python/converters/plovasp/examples/ce/hf_solver.py index 41a96c02..64005660 100644 --- a/python/converters/plovasp/examples/ce/hf_solver.py +++ b/python/converters/plovasp/examples/ce/hf_solver.py @@ -23,7 +23,7 @@ from types import * #from pytriqs.applications.dft.U_matrix import * from U_matrix import * -from pytriqs.gf.local import * +from pytriqs.gf import * #from hubbard_I import gf_hi_fullu, sigma_atomic_fullu import pytriqs.utility.mpi as mpi from itertools import izip diff --git a/python/converters/plovasp/examples/srvo3/conv_example.py b/python/converters/plovasp/examples/srvo3/conv_example.py index 011ff3ba..21850573 100644 --- a/python/converters/plovasp/examples/srvo3/conv_example.py +++ b/python/converters/plovasp/examples/srvo3/conv_example.py @@ -1,6 +1,6 @@ import numpy as np -from pytriqs.gf.local import * +from pytriqs.gf import * #from sumk_dft import SumkDFT from sumk_dft_tools import SumkDFTTools from converters.vasp_converter import VaspConverter diff --git a/python/sumk_dft.py b/python/sumk_dft.py index 7a7db48a..2d32d4a2 100644 --- a/python/sumk_dft.py +++ b/python/sumk_dft.py @@ -23,7 +23,7 @@ from types import * import numpy import pytriqs.utility.dichotomy as dichotomy -from pytriqs.gf.local import * +from pytriqs.gf import * import pytriqs.utility.mpi as mpi from pytriqs.archive import * from symmetry import * @@ -593,13 +593,13 @@ class SumkDFT(object): Sigma_imp) == self.n_inequiv_shells, "put_Sigma: give exactly one Sigma for each inequivalent corr. shell!" # init self.Sigma_imp_(i)w: - if all(type(gf) == GfImFreq for bname, gf in Sigma_imp[0]): + if all( (isinstance(gf, Gf) and isinstance (gf.mesh, MeshImFreq)) for bname, gf in Sigma_imp[0]): # Imaginary frequency Sigma: self.Sigma_imp_iw = [BlockGf(name_block_generator=[(block, GfImFreq(indices=inner, mesh=Sigma_imp[0].mesh)) for block, inner in self.gf_struct_sumk[icrsh]], make_copies=False) for icrsh in range(self.n_corr_shells)] SK_Sigma_imp = self.Sigma_imp_iw - elif all(type(gf) == GfReFreq for bname, gf in Sigma_imp[0]): + elif all( isinstance(gf, Gf) and isinstance (gf.mesh, MeshReFreq) for bname, gf in Sigma_imp[0]): # Real frequency Sigma: self.Sigma_imp_w = [BlockGf(name_block_generator=[(block, GfReFreq(indices=inner, mesh=Sigma_imp[0].mesh)) for block, inner in self.gf_struct_sumk[icrsh]], make_copies=False) diff --git a/python/sumk_dft_tools.py b/python/sumk_dft_tools.py index 8d0dd2de..46ead06c 100644 --- a/python/sumk_dft_tools.py +++ b/python/sumk_dft_tools.py @@ -21,7 +21,7 @@ import sys from types import * import numpy -from pytriqs.gf.local import * +from pytriqs.gf import * import pytriqs.utility.mpi as mpi from symmetry import * from sumk_dft import SumkDFT @@ -767,8 +767,8 @@ class SumkDFTTools(SumkDFT): self.Sigma_imp_w[icrsh] = BlockGf( name_list=spn, block_list=glist(), make_copies=False) for i, g in self.Sigma_imp_w[icrsh]: - for iL in g.indices: - for iR in g.indices: + for iL in g.indices[0]: + for iR in g.indices[0]: for iom in xrange(n_om): g.data[iom, int(iL), int(iR)] = Sigma_save[ i].data[ioffset + iom, int(iL), int(iR)] diff --git a/python/symmetry.py b/python/symmetry.py index 4b27b205..461587e8 100644 --- a/python/symmetry.py +++ b/python/symmetry.py @@ -23,7 +23,7 @@ import copy import numpy from types import * -from pytriqs.gf.local import * +from pytriqs.gf import * from pytriqs.archive import * import pytriqs.utility.mpi as mpi diff --git a/python/trans_basis.py b/python/trans_basis.py index d21ab66d..135e72c9 100644 --- a/python/trans_basis.py +++ b/python/trans_basis.py @@ -1,6 +1,6 @@ from pytriqs.applications.dft.sumk_dft import * from pytriqs.applications.dft.converters import Wien2kConverter -from pytriqs.gf.local import * +from pytriqs.gf import * from pytriqs.archive import * import pytriqs.utility.mpi as mpi import numpy diff --git a/test/blockstructure.py b/test/blockstructure.py index 0ba7989d..0d83123d 100644 --- a/test/blockstructure.py +++ b/test/blockstructure.py @@ -1,6 +1,6 @@ from pytriqs.applications.dft.sumk_dft import * from pytriqs.utility.h5diff import h5diff -from pytriqs.gf.local import * +from pytriqs.gf import * from pytriqs.utility.comparison_tests import assert_block_gfs_are_close from pytriqs.applications.dft import BlockStructure diff --git a/test/sigma_from_file.py b/test/sigma_from_file.py index 3e314253..7f8640c0 100644 --- a/test/sigma_from_file.py +++ b/test/sigma_from_file.py @@ -20,8 +20,8 @@ ################################################################################ from pytriqs.archive import * -from pytriqs.gf.local import * -from pytriqs.gf.local.tools import * +from pytriqs.gf import * +from pytriqs.gf.tools import * from pytriqs.applications.dft.sumk_dft_tools import * from pytriqs.utility.comparison_tests import * import numpy as np diff --git a/test/srvo3_Gloc.py b/test/srvo3_Gloc.py index d433b800..20f9d120 100644 --- a/test/srvo3_Gloc.py +++ b/test/srvo3_Gloc.py @@ -20,7 +20,7 @@ ################################################################################ from pytriqs.archive import * -from pytriqs.gf.local import * +from pytriqs.gf import * from pytriqs.applications.dft.sumk_dft import * from pytriqs.applications.dft.converters.wien2k_converter import * from pytriqs.operators.util import set_operator_structure