mirror of
https://github.com/triqs/dft_tools
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Continued
This commit is contained in:
parent
76dff0f5a2
commit
1a0ba43f8d
@ -42,9 +42,22 @@ message(STATUS "TRIQS : Adding compilation flags detected by the library (C++11/
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add_subdirectory(c++)
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add_subdirectory(python)
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add_subdirectory(shells)
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add_subdirectory(test)
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#------------------------
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# tests
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#------------------------
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enable_testing()
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option(Build_Tests "Build the tests of the library " ON)
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if (Build_Tests)
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message(STATUS "-------- Preparing tests -------------")
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add_subdirectory(test)
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endif()
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#------------------------
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# Documentation
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#------------------------
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option(BUILD_DOC "Build documentation" OFF)
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if(${BUILD_DOC})
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if(NOT TRIQS_WITH_DOCUMENTATION)
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@ -1,6 +1,6 @@
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add_library(atm_c dos_tetra3d.hpp dos_tetra3d.cpp argsort.hpp argsort.cpp)
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target_link_libraries(atm_c triqs)
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target_compile_options(atm_c PRIVATE -std=c++14)
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target_compile_options(atm_c PRIVATE -std=c++17)
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install(TARGETS atm_c DESTINATION lib)
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@ -4,7 +4,14 @@ set(PYTHON_LIB_DEST ${CPP2PY_PYTHON_LIB_DEST_ROOT}/pytriqs/cthyb)
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# site_customize for build
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set(package_name "pytriqs.applications")
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configure_file(${CMAKE_SOURCE_DIR}/cmake/sitecustomize.py ${CMAKE_CURRENT_BINARY_DIR}/sitecustomize.py @ONLY)
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# Create a temporary copy of the python modules so that we can run before installation with the test
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FILE(GLOB_RECURSE all_py_files RELATIVE ${CMAKE_SOURCE_DIR}/python *.py )
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foreach(f ${all_py_files})
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configure_file(${f} ${f} COPYONLY)
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endforeach()
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#configure_file(${CMAKE_SOURCE_DIR}/cmake/sitecustomize.py ${CMAKE_CURRENT_BINARY_DIR}/sitecustomize.py @ONLY)
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# VASP converter
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add_subdirectory(converters/plovasp)
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@ -19,10 +19,8 @@
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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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from pytriqs.cmake_info import hdf5_command_path
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import pytriqs.utility.mpi as mpi
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class ConverterTools:
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def __init__(self):
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@ -73,7 +71,7 @@ class ConverterTools:
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mpi.report("Repacking the file %s" % self.hdf_file)
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retcode = subprocess.call(
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[hdf5_command_path + "/h5repack", "-i%s" % self.hdf_file, "-otemphgfrt.h5"])
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["h5repack", "-i%s" % self.hdf_file, "-otemphgfrt.h5"])
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if retcode != 0:
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mpi.report("h5repack failed!")
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else:
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@ -3,7 +3,8 @@ set(python_destination pytriqs/applications/dft/converters/plovasp)
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add_cpp2py_module(atm)
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target_link_libraries(atm atm_c triqs)
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#triqs_set_rpath_for_target(atm)
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target_compile_options(atm PRIVATE -std=c++14)
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target_compile_options(atm PRIVATE -std=c++17)
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target_include_directories(atm PRIVATE ${CMAKE_SOURCE_DIR}/c++)
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# This we need in order for tests to work
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#add_custom_command(TARGET atm POST_BUILD COMMAND ln -fs ${CMAKE_CURRENT_BINARY_DIR}/${CMAKE_PROJECT_NAME}/atm.so ${CMAKE_BINARY_DIR}/python/dft/converters/plovasp)
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@ -8,11 +8,11 @@ module = module_(full_name = "atm", doc = "Analytical Tetrahedron Method for cal
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# All the triqs C++/Python modules
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# Add here all includes beyond what is automatically included by the triqs modules
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module.add_include("../../../c++/plovasp/atm/dos_tetra3d.hpp")
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module.add_include("plovasp/atm/dos_tetra3d.hpp")
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# Add here anything to add in the C++ code at the start, e.g. namespace using
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module.add_preamble("""
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#include <triqs/python_tools/converters/arrays.hpp>
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#include <triqs/cpp2py_converters/arrays.hpp>
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""")
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module.add_function ("array_view<double,2> dos_tetra_weights_3d (array_view<double,1> eigk, double en, array_view<long,2> itt)", doc = """DOS of a band by analytical tetrahedron method\n\n Returns corner weights for all tetrahedra for a given band and real energy.""")
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@ -1,8 +1,8 @@
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from pytriqs.applications.dft.sumk_dft import *
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from 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 pytriqs.applications.dft import BlockStructure
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from block_structure import BlockStructure
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SK = SumkDFT('blockstructure.in.h5',use_dft_blocks=True)
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@ -21,11 +21,12 @@
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################################################################################
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from pytriqs.applications.dft.converters import *
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from pytriqs.archive 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 converters import *
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Converter = HkConverter(filename='hk_convert_hamiltonian.hk',hdf_filename='hk_convert.out.h5')
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Converter.convert_dft_input()
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@ -2,7 +2,7 @@
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import os
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.atm import dos_tetra_weights_3d
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from converters.plovasp.atm import dos_tetra_weights_3d
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import mytest
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################################################################################
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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
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import arraytest
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from converters.plovasp.inpconf import ConfigParameters
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################################################################################
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#
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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
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import arraytest
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from converters.plovasp.inpconf import ConfigParameters
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################################################################################
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#
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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
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import arraytest
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from converters.plovasp.inpconf import ConfigParameters
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################################################################################
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#
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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
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import arraytest
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from converters.plovasp.inpconf import ConfigParameters
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################################################################################
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#
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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
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import arraytest
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from converters.plovasp.inpconf import ConfigParameters
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################################################################################
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#
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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
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import arraytest
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from converters.plovasp.inpconf import ConfigParameters
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################################################################################
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#
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@ -1,8 +1,8 @@
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import pytriqs.applications.dft.converters.plovasp.vaspio
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from pytriqs.applications.dft.converters.plovasp.plotools import check_data_consistency
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from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
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import converters.plovasp.vaspio
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from converters.plovasp.inpconf import ConfigParameters
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from converters.plovasp.plotools import check_data_consistency
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from converters.plovasp.elstruct import ElectronicStructure
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import mytest
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################################################################################
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@ -4,9 +4,9 @@ import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
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from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
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from converters.plovasp.inpconf import ConfigParameters
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from converters.plovasp.proj_shell import ProjectorShell
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from converters.plovasp.proj_group import ProjectorGroup
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import mytest
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################################################################################
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@ -4,11 +4,11 @@ import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData
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from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
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from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
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from converters.plovasp.vaspio import VaspData
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from converters.plovasp.elstruct import ElectronicStructure
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from converters.plovasp.inpconf import ConfigParameters
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from converters.plovasp.proj_shell import ProjectorShell
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from converters.plovasp.proj_group import ProjectorGroup
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from pytriqs.archive import HDFArchive
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import mytest
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@ -4,11 +4,11 @@ import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData
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from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
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from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
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from converters.plovasp.vaspio import VaspData
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from converters.plovasp.elstruct import ElectronicStructure
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from converters.plovasp.inpconf import ConfigParameters
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from converters.plovasp.proj_shell import ProjectorShell
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from converters.plovasp.proj_group import ProjectorGroup
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import mytest
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################################################################################
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@ -4,11 +4,11 @@ import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData
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from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
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from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
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from converters.plovasp.vaspio import VaspData
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from converters.plovasp.elstruct import ElectronicStructure
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from converters.plovasp.inpconf import ConfigParameters
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from converters.plovasp.proj_shell import ProjectorShell
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from converters.plovasp.proj_group import ProjectorGroup
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from pytriqs.archive import HDFArchive
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import mytest
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@ -4,11 +4,11 @@ import rpath
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_rpath = os.path.dirname(rpath.__file__) + '/'
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.vaspio import VaspData
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from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStructure
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from pytriqs.applications.dft.converters.plovasp.inpconf import ConfigParameters
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from pytriqs.applications.dft.converters.plovasp.proj_shell import ProjectorShell
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from pytriqs.applications.dft.converters.plovasp.proj_group import ProjectorGroup
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from converters.plovasp.vaspio import VaspData
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from converters.plovasp.elstruct import ElectronicStructure
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from converters.plovasp.inpconf import ConfigParameters
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from converters.plovasp.proj_shell import ProjectorShell
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from converters.plovasp.proj_group import ProjectorGroup
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import mytest
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################################################################################
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import mytest
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.vaspio import Doscar
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from converters.plovasp.vaspio import Doscar
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################################################################################
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#
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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
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import mytest
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.vaspio import Eigenval
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from converters.plovasp.vaspio import Eigenval
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################################################################################
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#
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@ -7,7 +7,7 @@ _rpath = os.path.dirname(rpath.__file__) + '/'
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import mytest
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.vaspio import Kpoints
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from converters.plovasp.vaspio import Kpoints
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################################################################################
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#
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import mytest
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import numpy as np
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from pytriqs.applications.dft.converters.plovasp.vaspio import Poscar
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from converters.plovasp.vaspio import Poscar
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################################################################################
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#
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@ -22,7 +22,7 @@
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from pytriqs.archive import *
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from pytriqs.gf import *
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from pytriqs.gf.tools import *
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from pytriqs.applications.dft.sumk_dft_tools import *
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from sumk_dft_tools import *
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from pytriqs.utility.comparison_tests import *
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import numpy as np
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@ -21,8 +21,8 @@
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from pytriqs.archive import *
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from pytriqs.gf import *
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from pytriqs.applications.dft.sumk_dft import *
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from pytriqs.applications.dft.converters.wien2k_converter import *
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from sumk_dft import *
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from 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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@ -20,9 +20,9 @@
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################################################################################
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from numpy import *
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from pytriqs.applications.dft.converters.wien2k_converter import *
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from pytriqs.applications.dft.sumk_dft import *
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from pytriqs.applications.dft.sumk_dft_tools import *
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from converters.wien2k_converter import *
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from sumk_dft import *
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from 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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@ -21,7 +21,7 @@
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################################################################################
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from pytriqs.archive import *
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from pytriqs.applications.dft.sumk_dft_tools import SumkDFTTools
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from 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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@ -21,7 +21,7 @@
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################################################################################
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from pytriqs.applications.dft.converters import *
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from converters import *
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from pytriqs.archive 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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@ -21,11 +21,12 @@
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################################################################################
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from pytriqs.archive import *
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from pytriqs.applications.dft.converters import Wien2kConverter
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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
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from converters import Wien2kConverter
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Converter = Wien2kConverter(filename='SrVO3')
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Converter.hdf_file = 'wien2k_convert.out.h5'
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Converter.convert_dft_input()
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