mirror of
https://github.com/triqs/dft_tools
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[py3] Run port_to_triqs3 script
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@ -1,8 +1,8 @@
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def application_pytriqs_import(name,*args,**kwargs):
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def application_triqs_import(name,*args,**kwargs):
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if name.startswith('@package_name@'):
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name = name[len('@package_name@')+1:]
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return builtin_import(name,*args,**kwargs)
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import builtins
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builtins.__import__, builtin_import = application_pytriqs_import, builtins.__import__
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builtins.__import__, builtin_import = application_triqs_import, builtins.__import__
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@ -37,7 +37,7 @@ class::
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Note that all routines available in :class:`SumkDFT <dft.sumk_dft.SumkDFT>` are also available here.
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If required, we have to load and initialise the real-frequency self energy. Most conveniently,
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you have your self energy already stored as a real-frequency :class:`BlockGf <pytriqs.gf.BlockGf>` object
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you have your self energy already stored as a real-frequency :class:`BlockGf <triqs.gf.BlockGf>` object
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in a hdf5 file::
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with HDFArchive('case.h5', 'r') as ar:
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@ -45,10 +45,10 @@ in a hdf5 file::
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You may also have your self energy stored in text files. For this case the :ref:`TRIQS <triqslibs:welcome>` library offers
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the function :meth:`read_gf_from_txt`, which is able to load the data from text files of one Green function block
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into a real-frequency :class:`ReFreqGf <pytriqs.gf.ReFreqGf>` object. Loading each block separately and
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building up a :class:´BlockGf <pytriqs.gf.BlockGf>´ is done with::
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into a real-frequency :class:`ReFreqGf <triqs.gf.ReFreqGf>` object. Loading each block separately and
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building up a :class:´BlockGf <triqs.gf.BlockGf>´ is done with::
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from pytriqs.gf.tools import *
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from triqs.gf.tools import *
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# get block names
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n_list = [n for n,nl in SK.gf_struct_solver[0].iteritems()]
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# load sigma for each block - in this example sigma is composed of 1x1 blocks
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@ -80,8 +80,8 @@ for :emphasis:`use_dc_formula` are:
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At the end of the calculation, we can save the Green function and self energy into a file::
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from pytriqs.archive import HDFArchive
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import pytriqs.utility.mpi as mpi
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from h5 import HDFArchive
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import triqs.utility.mpi as mpi
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if mpi.is_master_node():
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ar = HDFArchive("YourDFTDMFTcalculation.h5",'w')
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ar["G"] = S.G_iw
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@ -96,7 +96,7 @@ In order to run DFT+DMFT calculations within Hubbard-I we need the corresponding
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with the CT-QMC solver (see :ref:`singleshot`), however there are also some differences. First
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difference is that we import the Hubbard-I solver by::
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from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
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from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
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The Hubbard-I solver is very fast and we do not need to take into account the DFT block structure
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or use any approximation for the *U*-matrix. We load and convert the :program:`dmftproj` output
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@ -1,6 +1,6 @@
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.converters.wien2k_converter import *
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from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
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from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
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import os
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dft_filename = os.getcwd().rpartition('/')[2]
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@ -1,6 +1,6 @@
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from triqs_dft_tools.sumk_dft_tools import *
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from triqs_dft_tools.converters.wien2k_converter import *
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from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
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from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
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# Creates the data directory, cd into it:
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#Prepare_Run_Directory(DirectoryName = "Ce-Gamma")
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@ -1,12 +1,12 @@
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from itertools import *
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import numpy as np
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import pytriqs.utility.mpi as mpi
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import triqs.utility.mpi as mpi
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from h5 import *
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from pytriqs.gf import *
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from triqs.gf import *
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.sumk_dft_tools import *
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from pytriqs.operators.util.hamiltonians import *
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from pytriqs.operators.util.U_matrix import *
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from triqs.operators.util.hamiltonians import *
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from triqs.operators.util.U_matrix import *
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from triqs_cthyb import *
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import warnings
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warnings.filterwarnings("ignore", category=FutureWarning)
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@ -1,8 +1,8 @@
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import pytriqs.utility.mpi as mpi
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from pytriqs.operators.util import *
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import triqs.utility.mpi as mpi
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from triqs.operators.util import *
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from h5 import HDFArchive
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from triqs_cthyb import *
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from pytriqs.gf import *
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from triqs.gf import *
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.converters.wien2k_converter import *
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@ -1,4 +1,4 @@
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from pytriqs.gf import *
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from triqs.gf import *
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from h5 import *
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from triqs_maxent import *
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@ -43,7 +43,7 @@ for orb in orbs:
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# you may be interested in the details of the line analyzer:
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# from pytriqs.plot.mpl_interface import oplot
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# from triqs.plot.mpl_interface import oplot
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#plt.figure(2)
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#result.analyzer_results['LineFitAnalyzer'].plot_linefit()
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#plt.savefig('ana'+str(orb[0])+'.pdf',fmt='pdf')
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@ -1,13 +1,13 @@
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from itertools import *
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import numpy as np
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import pytriqs.utility.mpi as mpi
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import triqs.utility.mpi as mpi
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from h5 import *
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from pytriqs.gf import *
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import sys, pytriqs.version as triqs_version
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from triqs.gf import *
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import sys, triqs.version as triqs_version
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.sumk_dft_tools import *
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from pytriqs.operators.util.hamiltonians import *
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from pytriqs.operators.util.U_matrix import *
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from triqs.operators.util.hamiltonians import *
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from triqs.operators.util.U_matrix import *
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from triqs_cthyb import *
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import triqs_cthyb.version as cthyb_version
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import triqs_dft_tools.version as dft_tools_version
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@ -1,13 +1,13 @@
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from itertools import *
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import numpy as np
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import pytriqs.utility.mpi as mpi
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import triqs.utility.mpi as mpi
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from h5 import *
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from pytriqs.gf import *
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import sys, pytriqs.version as triqs_version
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from triqs.gf import *
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import sys, triqs.version as triqs_version
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.sumk_dft_tools import *
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from pytriqs.operators.util.hamiltonians import *
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from pytriqs.operators.util.U_matrix import *
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from triqs.operators.util.hamiltonians import *
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from triqs.operators.util.U_matrix import *
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from triqs_cthyb import *
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import triqs_cthyb.version as cthyb_version
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import triqs_dft_tools.version as dft_tools_version
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@ -77,11 +77,11 @@ Loading modules
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First, we load the necessary modules::
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from triqs_dft_tools.sumk_dft import *
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from pytriqs.gf import *
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from pytriqs.archive import HDFArchive
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from pytriqs.operators.util import *
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from triqs.gf import *
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from h5 import HDFArchive
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from triqs.operators.util import *
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from triqs_cthyb import *
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import pytriqs.utility.mpi as mpi
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import triqs.utility.mpi as mpi
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The last two lines load the modules for the construction of the
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:ref:`CTHYB solver <triqscthyb:welcome>`.
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@ -271,7 +271,7 @@ and perform only one DMFT iteration. The resulting self energy can be tail fitte
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Sigma_iw_fit << tail_fit(S.Sigma_iw, fit_max_moment = 4, fit_min_n = 40, fit_max_n = 160)[0]
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Plot the self energy and adjust the tail fit parameters such that you obtain a
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proper fit. The :meth:`fit_tail function <pytriqs.gf.tools.tail_fit>` is part
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proper fit. The :meth:`fit_tail function <triqs.gf.tools.tail_fit>` is part
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of the :ref:`TRIQS <triqslibs:welcome>` library.
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For a self energy which is going to zero for :math:`i\omega \rightarrow 0` our suggestion is
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@ -1,8 +1,8 @@
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import copy
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import numpy as np
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from pytriqs.gf import GfImFreq, BlockGf
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from triqs.gf import GfImFreq, BlockGf
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from ast import literal_eval
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import pytriqs.utility.mpi as mpi
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import triqs.utility.mpi as mpi
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from warnings import warn
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class BlockStructure(object):
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# TRIQS. If not, see <http://www.gnu.org/licenses/>.
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#
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##########################################################################
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import pytriqs.utility.mpi as mpi
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import triqs.utility.mpi as mpi
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class ConverterTools:
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@ -23,7 +23,7 @@
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from types import *
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import numpy
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from h5 import *
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import pytriqs.utility.mpi as mpi
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import triqs.utility.mpi as mpi
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from math import sqrt
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from .converter_tools import *
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@ -30,7 +30,7 @@ import re
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import time
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import signal
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import sys
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import pytriqs.utility.mpi as mpi
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import triqs.utility.mpi as mpi
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from . import converter
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from shutil import copyfile
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@ -22,10 +22,10 @@
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from types import *
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import numpy
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import pytriqs.utility.dichotomy as dichotomy
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from pytriqs.gf import *
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import pytriqs.utility.mpi as mpi
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from pytriqs.utility.comparison_tests import assert_arrays_are_close
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import triqs.utility.dichotomy as dichotomy
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from triqs.gf import *
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import triqs.utility.mpi as mpi
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from triqs.utility.comparison_tests import assert_arrays_are_close
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from h5 import *
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from .symmetry import *
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from .block_structure import BlockStructure
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@ -36,7 +36,7 @@ from scipy.optimize import minimize
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class SumkDFT(object):
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"""This class provides a general SumK method for combining ab-initio code and pytriqs."""
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"""This class provides a general SumK method for combining ab-initio code and triqs."""
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def __init__(self, hdf_file, h_field=0.0, use_dft_blocks=False,
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dft_data='dft_input', symmcorr_data='dft_symmcorr_input', parproj_data='dft_parproj_input',
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@ -21,8 +21,8 @@
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import sys
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from types import *
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import numpy
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from pytriqs.gf import *
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import pytriqs.utility.mpi as mpi
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from triqs.gf import *
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import triqs.utility.mpi as mpi
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from .symmetry import *
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from .sumk_dft import SumkDFT
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from scipy.integrate import *
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@ -23,9 +23,9 @@
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import copy
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import numpy
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from types import *
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from pytriqs.gf import *
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from triqs.gf import *
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from h5 import *
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import pytriqs.utility.mpi as mpi
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import triqs.utility.mpi as mpi
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class Symmetry:
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@ -1,8 +1,8 @@
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.converters import Wien2kConverter
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from pytriqs.gf import *
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from triqs.gf import *
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from h5 import *
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import pytriqs.utility.mpi as mpi
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import triqs.utility.mpi as mpi
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import numpy
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import copy
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@ -1,8 +1,8 @@
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from pytriqs.gf import *
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from triqs.gf import *
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from triqs_dft_tools.sumk_dft import SumkDFT
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from scipy.linalg import expm
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import numpy as np
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from pytriqs.utility.comparison_tests import assert_gfs_are_close, assert_arrays_are_close, assert_block_gfs_are_close
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from triqs.utility.comparison_tests import assert_gfs_are_close, assert_arrays_are_close, assert_block_gfs_are_close
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from h5 import *
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import itertools
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from pytriqs.gf import *
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from triqs.gf import *
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from triqs_dft_tools.sumk_dft import SumkDFT
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import numpy as np
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from pytriqs.utility.comparison_tests import assert_block_gfs_are_close
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from triqs.utility.comparison_tests import assert_block_gfs_are_close
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# here we test the SK.analyse_block_structure_from_gf function
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# with GfReFreq, GfReTime
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from triqs_dft_tools.sumk_dft import *
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from pytriqs.utility.h5diff import h5diff
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from pytriqs.gf import *
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from pytriqs.utility.comparison_tests import assert_block_gfs_are_close
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from triqs.utility.h5diff import h5diff
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from triqs.gf import *
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from triqs.utility.comparison_tests import assert_block_gfs_are_close
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from triqs_dft_tools.block_structure import BlockStructure
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SK = SumkDFT('blockstructure.in.h5',use_dft_blocks=True)
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@ -22,8 +22,8 @@
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from h5 import *
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from pytriqs.utility.h5diff import h5diff
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import pytriqs.utility.mpi as mpi
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from triqs.utility.h5diff import h5diff
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import triqs.utility.mpi as mpi
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from triqs_dft_tools.converters import *
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@ -5,7 +5,7 @@ Module defining a custom TestCase with extra functionality.
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import unittest
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import numpy as np
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import difflib
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from pytriqs.utility.h5diff import h5diff
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from triqs.utility.h5diff import h5diff
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class MyTestCase(unittest.TestCase):
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"""
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import unittest
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import numpy as np
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import difflib
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from pytriqs.utility.h5diff import h5diff
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from triqs.utility.h5diff import h5diff
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class MyTestCase(unittest.TestCase):
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"""
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################################################################################
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from h5 import *
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from pytriqs.gf import *
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from pytriqs.gf.tools import *
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from triqs.gf import *
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from triqs.gf.tools import *
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from triqs_dft_tools.sumk_dft_tools import *
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from pytriqs.utility.comparison_tests import *
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from triqs.utility.comparison_tests import *
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import numpy as np
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# Read self energy from hdf file
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################################################################################
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from h5 import *
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from pytriqs.gf import *
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from triqs.gf import *
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.converters.wien2k_converter import *
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from pytriqs.operators.util import set_operator_structure
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from pytriqs.utility.comparison_tests import *
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from pytriqs.utility.h5diff import h5diff
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from triqs.operators.util import set_operator_structure
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from triqs.utility.comparison_tests import *
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from triqs.utility.h5diff import h5diff
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# Basic input parameters
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beta = 40
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@ -23,8 +23,8 @@ from numpy import *
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from triqs_dft_tools.converters.wien2k_converter import *
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from triqs_dft_tools.sumk_dft import *
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from triqs_dft_tools.sumk_dft_tools import *
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from pytriqs.utility.comparison_tests import *
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from pytriqs.utility.h5diff import h5diff
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from triqs.utility.comparison_tests import *
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from triqs.utility.h5diff import h5diff
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beta = 40
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@ -22,9 +22,9 @@
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from h5 import *
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from triqs_dft_tools.sumk_dft_tools import SumkDFTTools
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import pytriqs.utility.mpi as mpi
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from pytriqs.utility.comparison_tests import *
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from pytriqs.utility.h5diff import h5diff
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import triqs.utility.mpi as mpi
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from triqs.utility.comparison_tests import *
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from triqs.utility.h5diff import h5diff
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SK = SumkDFTTools(hdf_file = 'SrVO3.h5')
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@ -23,8 +23,8 @@
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from triqs_dft_tools.converters import *
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from h5 import *
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from pytriqs.utility.h5diff import h5diff
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import pytriqs.utility.mpi as mpi
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from triqs.utility.h5diff import h5diff
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import triqs.utility.mpi as mpi
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Converter = Wannier90Converter(seedname='LaVO3-Pnma',hdf_filename='w90_convert.out.h5')
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################################################################################
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from h5 import *
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from pytriqs.utility.comparison_tests import *
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from pytriqs.utility.h5diff import h5diff
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import pytriqs.utility.mpi as mpi
|
||||
from triqs.utility.comparison_tests import *
|
||||
from triqs.utility.h5diff import h5diff
|
||||
import triqs.utility.mpi as mpi
|
||||
|
||||
from triqs_dft_tools.converters import Wien2kConverter
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user