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mirror of https://github.com/triqs/dft_tools synced 2024-12-22 12:23:41 +01:00

[py3] Run port_to_triqs3 script

This commit is contained in:
Nils Wentzell 2020-05-27 11:30:24 -04:00
parent 21532641a2
commit 97c5cad66e
32 changed files with 79 additions and 79 deletions

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@ -1,8 +1,8 @@
def application_pytriqs_import(name,*args,**kwargs):
def application_triqs_import(name,*args,**kwargs):
if name.startswith('@package_name@'):
name = name[len('@package_name@')+1:]
return builtin_import(name,*args,**kwargs)
import builtins
builtins.__import__, builtin_import = application_pytriqs_import, builtins.__import__
builtins.__import__, builtin_import = application_triqs_import, builtins.__import__

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@ -37,7 +37,7 @@ class::
Note that all routines available in :class:`SumkDFT <dft.sumk_dft.SumkDFT>` are also available here.
If required, we have to load and initialise the real-frequency self energy. Most conveniently,
you have your self energy already stored as a real-frequency :class:`BlockGf <pytriqs.gf.BlockGf>` object
you have your self energy already stored as a real-frequency :class:`BlockGf <triqs.gf.BlockGf>` object
in a hdf5 file::
with HDFArchive('case.h5', 'r') as ar:
@ -45,10 +45,10 @@ in a hdf5 file::
You may also have your self energy stored in text files. For this case the :ref:`TRIQS <triqslibs:welcome>` library offers
the function :meth:`read_gf_from_txt`, which is able to load the data from text files of one Green function block
into a real-frequency :class:`ReFreqGf <pytriqs.gf.ReFreqGf>` object. Loading each block separately and
building up a :class:´BlockGf <pytriqs.gf.BlockGf>´ is done with::
into a real-frequency :class:`ReFreqGf <triqs.gf.ReFreqGf>` object. Loading each block separately and
building up a :class:´BlockGf <triqs.gf.BlockGf>´ is done with::
from pytriqs.gf.tools import *
from triqs.gf.tools import *
# get block names
n_list = [n for n,nl in SK.gf_struct_solver[0].iteritems()]
# 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:
At the end of the calculation, we can save the Green function and self energy into a file::
from pytriqs.archive import HDFArchive
import pytriqs.utility.mpi as mpi
from h5 import HDFArchive
import triqs.utility.mpi as mpi
if mpi.is_master_node():
ar = HDFArchive("YourDFTDMFTcalculation.h5",'w')
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
with the CT-QMC solver (see :ref:`singleshot`), however there are also some differences. First
difference is that we import the Hubbard-I solver by::
from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
The Hubbard-I solver is very fast and we do not need to take into account the DFT block structure
or use any approximation for the *U*-matrix. We load and convert the :program:`dmftproj` output

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@ -1,6 +1,6 @@
from triqs_dft_tools.sumk_dft import *
from triqs_dft_tools.converters.wien2k_converter import *
from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
import os
dft_filename = os.getcwd().rpartition('/')[2]

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@ -1,6 +1,6 @@
from triqs_dft_tools.sumk_dft_tools import *
from triqs_dft_tools.converters.wien2k_converter import *
from pytriqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
from triqs.applications.impurity_solvers.hubbard_I.hubbard_solver import Solver
# Creates the data directory, cd into it:
#Prepare_Run_Directory(DirectoryName = "Ce-Gamma")

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@ -1,12 +1,12 @@
from itertools import *
import numpy as np
import pytriqs.utility.mpi as mpi
import triqs.utility.mpi as mpi
from h5 import *
from pytriqs.gf import *
from triqs.gf import *
from triqs_dft_tools.sumk_dft import *
from triqs_dft_tools.sumk_dft_tools import *
from pytriqs.operators.util.hamiltonians import *
from pytriqs.operators.util.U_matrix import *
from triqs.operators.util.hamiltonians import *
from triqs.operators.util.U_matrix import *
from triqs_cthyb import *
import warnings
warnings.filterwarnings("ignore", category=FutureWarning)

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@ -1,8 +1,8 @@
import pytriqs.utility.mpi as mpi
from pytriqs.operators.util import *
import triqs.utility.mpi as mpi
from triqs.operators.util import *
from h5 import HDFArchive
from triqs_cthyb import *
from pytriqs.gf import *
from triqs.gf import *
from triqs_dft_tools.sumk_dft import *
from triqs_dft_tools.converters.wien2k_converter import *

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@ -1,4 +1,4 @@
from pytriqs.gf import *
from triqs.gf import *
from h5 import *
from triqs_maxent import *
@ -43,7 +43,7 @@ for orb in orbs:
# you may be interested in the details of the line analyzer:
# from pytriqs.plot.mpl_interface import oplot
# from triqs.plot.mpl_interface import oplot
#plt.figure(2)
#result.analyzer_results['LineFitAnalyzer'].plot_linefit()
#plt.savefig('ana'+str(orb[0])+'.pdf',fmt='pdf')

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@ -1,13 +1,13 @@
from itertools import *
import numpy as np
import pytriqs.utility.mpi as mpi
import triqs.utility.mpi as mpi
from h5 import *
from pytriqs.gf import *
import sys, pytriqs.version as triqs_version
from triqs.gf import *
import sys, triqs.version as triqs_version
from triqs_dft_tools.sumk_dft import *
from triqs_dft_tools.sumk_dft_tools import *
from pytriqs.operators.util.hamiltonians import *
from pytriqs.operators.util.U_matrix import *
from triqs.operators.util.hamiltonians import *
from triqs.operators.util.U_matrix import *
from triqs_cthyb import *
import triqs_cthyb.version as cthyb_version
import triqs_dft_tools.version as dft_tools_version

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@ -1,13 +1,13 @@
from itertools import *
import numpy as np
import pytriqs.utility.mpi as mpi
import triqs.utility.mpi as mpi
from h5 import *
from pytriqs.gf import *
import sys, pytriqs.version as triqs_version
from triqs.gf import *
import sys, triqs.version as triqs_version
from triqs_dft_tools.sumk_dft import *
from triqs_dft_tools.sumk_dft_tools import *
from pytriqs.operators.util.hamiltonians import *
from pytriqs.operators.util.U_matrix import *
from triqs.operators.util.hamiltonians import *
from triqs.operators.util.U_matrix import *
from triqs_cthyb import *
import triqs_cthyb.version as cthyb_version
import triqs_dft_tools.version as dft_tools_version

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@ -77,11 +77,11 @@ Loading modules
First, we load the necessary modules::
from triqs_dft_tools.sumk_dft import *
from pytriqs.gf import *
from pytriqs.archive import HDFArchive
from pytriqs.operators.util import *
from triqs.gf import *
from h5 import HDFArchive
from triqs.operators.util import *
from triqs_cthyb import *
import pytriqs.utility.mpi as mpi
import triqs.utility.mpi as mpi
The last two lines load the modules for the construction of the
:ref:`CTHYB solver <triqscthyb:welcome>`.
@ -271,7 +271,7 @@ and perform only one DMFT iteration. The resulting self energy can be tail fitte
Sigma_iw_fit << tail_fit(S.Sigma_iw, fit_max_moment = 4, fit_min_n = 40, fit_max_n = 160)[0]
Plot the self energy and adjust the tail fit parameters such that you obtain a
proper fit. The :meth:`fit_tail function <pytriqs.gf.tools.tail_fit>` is part
proper fit. The :meth:`fit_tail function <triqs.gf.tools.tail_fit>` is part
of the :ref:`TRIQS <triqslibs:welcome>` library.
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 @@
import copy
import numpy as np
from pytriqs.gf import GfImFreq, BlockGf
from triqs.gf import GfImFreq, BlockGf
from ast import literal_eval
import pytriqs.utility.mpi as mpi
import triqs.utility.mpi as mpi
from warnings import warn
class BlockStructure(object):

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@ -19,7 +19,7 @@
# TRIQS. If not, see <http://www.gnu.org/licenses/>.
#
##########################################################################
import pytriqs.utility.mpi as mpi
import triqs.utility.mpi as mpi
class ConverterTools:

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@ -23,7 +23,7 @@
from types import *
import numpy
from h5 import *
import pytriqs.utility.mpi as mpi
import triqs.utility.mpi as mpi
from math import sqrt
from .converter_tools import *

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@ -30,7 +30,7 @@ import re
import time
import signal
import sys
import pytriqs.utility.mpi as mpi
import triqs.utility.mpi as mpi
from . import converter
from shutil import copyfile

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@ -22,10 +22,10 @@
from types import *
import numpy
import pytriqs.utility.dichotomy as dichotomy
from pytriqs.gf import *
import pytriqs.utility.mpi as mpi
from pytriqs.utility.comparison_tests import assert_arrays_are_close
import triqs.utility.dichotomy as dichotomy
from triqs.gf import *
import triqs.utility.mpi as mpi
from triqs.utility.comparison_tests import assert_arrays_are_close
from h5 import *
from .symmetry import *
from .block_structure import BlockStructure
@ -36,7 +36,7 @@ from scipy.optimize import minimize
class SumkDFT(object):
"""This class provides a general SumK method for combining ab-initio code and pytriqs."""
"""This class provides a general SumK method for combining ab-initio code and triqs."""
def __init__(self, hdf_file, h_field=0.0, use_dft_blocks=False,
dft_data='dft_input', symmcorr_data='dft_symmcorr_input', parproj_data='dft_parproj_input',

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@ -21,8 +21,8 @@
import sys
from types import *
import numpy
from pytriqs.gf import *
import pytriqs.utility.mpi as mpi
from triqs.gf import *
import triqs.utility.mpi as mpi
from .symmetry import *
from .sumk_dft import SumkDFT
from scipy.integrate import *

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@ -23,9 +23,9 @@
import copy
import numpy
from types import *
from pytriqs.gf import *
from triqs.gf import *
from h5 import *
import pytriqs.utility.mpi as mpi
import triqs.utility.mpi as mpi
class Symmetry:

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@ -1,8 +1,8 @@
from triqs_dft_tools.sumk_dft import *
from triqs_dft_tools.converters import Wien2kConverter
from pytriqs.gf import *
from triqs.gf import *
from h5 import *
import pytriqs.utility.mpi as mpi
import triqs.utility.mpi as mpi
import numpy
import copy

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@ -1,8 +1,8 @@
from pytriqs.gf import *
from triqs.gf import *
from triqs_dft_tools.sumk_dft import SumkDFT
from scipy.linalg import expm
import numpy as np
from pytriqs.utility.comparison_tests import assert_gfs_are_close, assert_arrays_are_close, assert_block_gfs_are_close
from triqs.utility.comparison_tests import assert_gfs_are_close, assert_arrays_are_close, assert_block_gfs_are_close
from h5 import *
import itertools

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@ -1,7 +1,7 @@
from pytriqs.gf import *
from triqs.gf import *
from triqs_dft_tools.sumk_dft import SumkDFT
import numpy as np
from pytriqs.utility.comparison_tests import assert_block_gfs_are_close
from triqs.utility.comparison_tests import assert_block_gfs_are_close
# here we test the SK.analyse_block_structure_from_gf function
# with GfReFreq, GfReTime

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@ -1,7 +1,7 @@
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.utility.h5diff import h5diff
from triqs.gf import *
from triqs.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)

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@ -22,8 +22,8 @@
from h5 import *
from pytriqs.utility.h5diff import h5diff
import pytriqs.utility.mpi as mpi
from triqs.utility.h5diff import h5diff
import triqs.utility.mpi as mpi
from triqs_dft_tools.converters import *

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@ -5,7 +5,7 @@ Module defining a custom TestCase with extra functionality.
import unittest
import numpy as np
import difflib
from pytriqs.utility.h5diff import h5diff
from triqs.utility.h5diff import h5diff
class MyTestCase(unittest.TestCase):
"""

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@ -5,7 +5,7 @@ Module defining a custom TestCase with extra functionality.
import unittest
import numpy as np
import difflib
from pytriqs.utility.h5diff import h5diff
from triqs.utility.h5diff import h5diff
class MyTestCase(unittest.TestCase):
"""

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@ -20,10 +20,10 @@
################################################################################
from h5 import *
from pytriqs.gf import *
from pytriqs.gf.tools import *
from triqs.gf import *
from triqs.gf.tools import *
from triqs_dft_tools.sumk_dft_tools import *
from pytriqs.utility.comparison_tests import *
from triqs.utility.comparison_tests import *
import numpy as np
# Read self energy from hdf file

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@ -20,12 +20,12 @@
################################################################################
from h5 import *
from pytriqs.gf import *
from triqs.gf import *
from triqs_dft_tools.sumk_dft import *
from triqs_dft_tools.converters.wien2k_converter import *
from pytriqs.operators.util import set_operator_structure
from pytriqs.utility.comparison_tests import *
from pytriqs.utility.h5diff import h5diff
from triqs.operators.util import set_operator_structure
from triqs.utility.comparison_tests import *
from triqs.utility.h5diff import h5diff
# Basic input parameters
beta = 40

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@ -23,8 +23,8 @@ from numpy import *
from triqs_dft_tools.converters.wien2k_converter import *
from triqs_dft_tools.sumk_dft import *
from triqs_dft_tools.sumk_dft_tools import *
from pytriqs.utility.comparison_tests import *
from pytriqs.utility.h5diff import h5diff
from triqs.utility.comparison_tests import *
from triqs.utility.h5diff import h5diff
beta = 40

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@ -22,9 +22,9 @@
from h5 import *
from triqs_dft_tools.sumk_dft_tools import SumkDFTTools
import pytriqs.utility.mpi as mpi
from pytriqs.utility.comparison_tests import *
from pytriqs.utility.h5diff import h5diff
import triqs.utility.mpi as mpi
from triqs.utility.comparison_tests import *
from triqs.utility.h5diff import h5diff
SK = SumkDFTTools(hdf_file = 'SrVO3.h5')

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@ -23,8 +23,8 @@
from triqs_dft_tools.converters import *
from h5 import *
from pytriqs.utility.h5diff import h5diff
import pytriqs.utility.mpi as mpi
from triqs.utility.h5diff import h5diff
import triqs.utility.mpi as mpi
Converter = Wannier90Converter(seedname='LaVO3-Pnma',hdf_filename='w90_convert.out.h5')

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@ -20,9 +20,9 @@
################################################################################
from h5 import *
from pytriqs.utility.comparison_tests import *
from pytriqs.utility.h5diff import h5diff
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