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https://github.com/triqs/dft_tools
synced 2024-12-09 22:13:43 +01:00
Modified the way group tests compare output
Instead of comparing text output files the tests are now done on h5-files. The latter are compared with a finite precision eliminating thus a problem of platform-dependence of the results.
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1
test/plovasp/proj_group/.gitignore
vendored
1
test/plovasp/proj_group/.gitignore
vendored
@ -1,2 +1,3 @@
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*.pyc
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*.test
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*.test.h5
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@ -5,6 +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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class MyTestCase(unittest.TestCase):
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"""
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@ -54,4 +55,16 @@ class MyTestCase(unittest.TestCase):
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if diff:
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return self.fail("Files '%s' and '%s' differ"%(file1, file2))
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def assertH5FileEqual(self, file1, file2):
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"""
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Compares two files using difflib.
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Empty lines are ignored.
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Files are assumed to be relatively small;
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the data is truncated for files larger than MAX_SIZE bytes.
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"""
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try:
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h5diff(file1, file2, precision=1e-6)
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except RuntimeError as err:
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if "FAILED" in err:
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return self.fail("Files '%s' and '%s' differ"%(file1, file2))
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@ -1,10 +0,0 @@
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density matrix: [[[[ 0.54239242 -0.00069107 0.00000946 -0.00067639 -0.00000019]
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[-0.00069107 0.54295547 0.00000486 0.00082855 -0.00002492]
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[ 0.00000946 0.00000486 0.57155757 0.00000454 0.00000002]
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[-0.00067639 0.00082855 0.00000454 0.54666342 0.00002474]
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[-0.00000019 -0.00002492 0.00000002 0.00002474 0.57284179]]]]
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overlap matrix: [[[[ 1. -0. 0. 0. 0.]
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[-0. 1. -0. -0. 0.]
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[ 0. -0. 1. -0. -0.]
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[ 0. -0. -0. 1. 0.]
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[ 0. 0. -0. 0. 1.]]]]
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BIN
test/plovasp/proj_group/projortho.out.h5
Normal file
BIN
test/plovasp/proj_group/projortho.out.h5
Normal file
Binary file not shown.
@ -1,22 +0,0 @@
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density matrix: [[[[ 0.50361386 0.01210591 -0.00005976 0.00166392 -0.00001898]
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[ 0.01210591 0.48889987 0.00001956 -0.00197949 -0.00001589]
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[-0.00005976 0.00001956 0.48077169 0.00006637 -0.00003311]
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[ 0.00166392 -0.00197949 0.00006637 0.43066013 0.0001357 ]
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[-0.00001898 -0.00001589 -0.00003311 0.0001357 0.48025246]]
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[[ 0.5060551 0.00758141 -0.00005402 0.00663632 -0.00001664]
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[ 0.00758141 0.47773011 0.00003639 -0.01034786 -0.00004147]
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[-0.00005402 0.00003639 0.48077119 0.0000735 -0.00000922]
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[ 0.00663632 -0.01034786 0.0000735 0.43934266 0.00013596]
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[-0.00001664 -0.00004147 -0.00000922 0.00013596 0.48024702]]]]
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overlap matrix: [[[[ 1. 0. -0. -0. 0.]
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[ 0. 1. 0. 0. -0.]
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[-0. 0. 1. -0. -0.]
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[-0. 0. -0. 1. -0.]
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[ 0. -0. -0. -0. 1.]]
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[[ 1. 0. 0. -0. 0.]
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[ 0. 1. -0. 0. -0.]
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[ 0. -0. 1. 0. -0.]
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[-0. 0. 0. 1. -0.]
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[ 0. -0. -0. -0. 1.]]]]
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BIN
test/plovasp/proj_group/projortho_2site.out.h5
Normal file
BIN
test/plovasp/proj_group/projortho_2site.out.h5
Normal file
Binary file not shown.
@ -1,22 +0,0 @@
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density matrix: [[[[ 0.56016062 0.01202778 -0.00006002 0.00164142 -0.0000189 ]
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[ 0.01202778 0.5465868 0.0000203 -0.00199428 -0.00001706]
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[-0.00006002 0.0000203 0.54446136 0.00006678 -0.00003108]
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[ 0.00164142 -0.00199428 0.00006678 0.48839256 0.00013617]
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[-0.0000189 -0.00001706 -0.00003108 0.00013617 0.54338373]]
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[[ 0.56260435 0.00750293 -0.00005427 0.00661288 -0.00001657]
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[ 0.00750293 0.53541612 0.0000371 -0.01036245 -0.00004262]
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[-0.00005427 0.0000371 0.54445834 0.0000739 -0.00000814]
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[ 0.00661288 -0.01036245 0.0000739 0.49707557 0.00013642]
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[-0.00001657 -0.00004262 -0.00000814 0.00013642 0.54337993]]]]
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overlap matrix: [[[[ 1. -0. -0. 0. 0.]
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[-0. 1. 0. 0. 0.]
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[-0. 0. 1. -0. 0.]
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[ 0. 0. -0. 1. 0.]
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[ 0. 0. 0. 0. 1.]]
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[[ 1. -0. -0. -0. -0.]
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[-0. 1. 0. 0. 0.]
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[-0. 0. 1. -0. 0.]
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[-0. 0. -0. 1. -0.]
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[-0. 0. 0. -0. 1.]]]]
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BIN
test/plovasp/proj_group/projortho_normion.out.h5
Normal file
BIN
test/plovasp/proj_group/projortho_normion.out.h5
Normal file
Binary file not shown.
@ -5,7 +5,7 @@ import unittest
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if __name__ == '__main__':
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# suite = unittest.TestLoader().discover('./')
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suite = unittest.TestLoader().discover('./', pattern='test_two*')
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suite = unittest.TestLoader().discover('./', pattern='test_one*')
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unittest.TextTestRunner(verbosity=2, buffer=True).run(suite)
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# unittest.TextTestRunner(verbosity=2, buffer=False).run(suite)
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@ -9,6 +9,7 @@ from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStruc
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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 pytriqs.archive import HDFArchive
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import mytest
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################################################################################
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@ -47,15 +48,22 @@ class TestProjectorGroup(mytest.MyTestCase):
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dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
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testout = _rpath + 'projortho.out.test'
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with open(testout, 'wt') as f:
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f.write("density matrix: %s\n"%(dens_mat))
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f.write("overlap matrix: %s\n"%(overl))
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# testout = _rpath + 'projortho.out.test'
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# with open(testout, 'wt') as f:
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# f.write("density matrix: %s\n"%(dens_mat))
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# f.write("overlap matrix: %s\n"%(overl))
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testout = _rpath + 'projortho.test.h5'
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with HDFArchive(testout, 'w') as h5test:
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h5test['density_matrix'] = dens_mat
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h5test['overlap_matrix'] = overl
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# FIXME: seems redundant, as 'overl' is written to the file anyway
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self.assertEqual(overl, np.eye(5))
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expected_file = _rpath + 'projortho.out'
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self.assertFileEqual(testout, expected_file)
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# expected_file = _rpath + 'projortho.out'
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expected_file = _rpath + 'projortho.out.h5'
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# self.assertFileEqual(testout, expected_file)
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self.assertH5FileEqual(testout, expected_file)
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# Scenario 2
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def test_ortho_normion(self):
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@ -64,14 +72,21 @@ class TestProjectorGroup(mytest.MyTestCase):
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dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
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testout = _rpath + 'projortho.out.test'
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with open(testout, 'wt') as f:
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f.write("density matrix: %s\n"%(dens_mat))
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f.write("overlap matrix: %s\n"%(overl))
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# testout = _rpath + 'projortho.out.test'
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# with open(testout, 'wt') as f:
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# f.write("density matrix: %s\n"%(dens_mat))
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# f.write("overlap matrix: %s\n"%(overl))
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testout = _rpath + 'projortho.test.h5'
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with HDFArchive(testout, 'w') as h5test:
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h5test['density_matrix'] = dens_mat
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h5test['overlap_matrix'] = overl
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# FIXME: seems redundant, as 'overl' is written to the file anyway
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self.assertEqual(overl, np.eye(5))
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expected_file = _rpath + 'projortho.out'
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self.assertFileEqual(testout, expected_file)
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# expected_file = _rpath + 'projortho.out'
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# self.assertFileEqual(testout, expected_file)
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expected_file = _rpath + 'projortho.out.h5'
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self.assertH5FileEqual(testout, expected_file)
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@ -9,6 +9,7 @@ from pytriqs.applications.dft.converters.plovasp.elstruct import ElectronicStruc
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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 pytriqs.archive import HDFArchive
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import mytest
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################################################################################
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@ -50,16 +51,23 @@ class TestProjectorGroupTwoSite(mytest.MyTestCase):
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dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
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testout = _rpath + 'projortho_2site.out.test'
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with open(testout, 'wt') as f:
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f.write("density matrix: %s\n"%(dens_mat))
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f.write("overlap matrix: %s\n"%(overl))
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# testout = _rpath + 'projortho_2site.out.test'
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# with open(testout, 'wt') as f:
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# f.write("density matrix: %s\n"%(dens_mat))
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# f.write("overlap matrix: %s\n"%(overl))
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testout = _rpath + 'projortho_2site.test.h5'
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with HDFArchive(testout, 'w') as h5test:
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h5test['density_matrix'] = dens_mat
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h5test['overlap_matrix'] = overl
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# FIXME: redundant
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self.assertEqual(overl[0, 0, ...], np.eye(5))
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self.assertEqual(overl[0, 1, ...], np.eye(5))
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expected_file = _rpath + 'projortho_2site.out'
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self.assertFileEqual(testout, expected_file)
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# expected_file = _rpath + 'projortho_2site.out'
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# self.assertFileEqual(testout, expected_file)
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expected_file = _rpath + 'projortho_2site.out.h5'
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self.assertH5FileEqual(testout, expected_file)
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# Scenario 2
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def test_ortho_normion(self):
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@ -68,15 +76,22 @@ class TestProjectorGroupTwoSite(mytest.MyTestCase):
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dens_mat, overl = self.proj_sh.density_matrix(self.el_struct)
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testout = _rpath + 'projortho_normion.out.test'
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with open(testout, 'wt') as f:
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f.write("density matrix: %s\n"%(dens_mat))
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f.write("overlap matrix: %s\n"%(overl))
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# testout = _rpath + 'projortho_normion.out.test'
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# with open(testout, 'wt') as f:
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# f.write("density matrix: %s\n"%(dens_mat))
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# f.write("overlap matrix: %s\n"%(overl))
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testout = _rpath + 'projortho_normion.test.h5'
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with HDFArchive(testout, 'w') as h5test:
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h5test['density_matrix'] = dens_mat
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h5test['overlap_matrix'] = overl
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# FIXME: redundant
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self.assertEqual(overl[0, 0, ...], np.eye(5))
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self.assertEqual(overl[0, 1, ...], np.eye(5))
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expected_file = _rpath + 'projortho_normion.out'
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self.assertFileEqual(testout, expected_file)
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# expected_file = _rpath + 'projortho_normion.out'
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# self.assertFileEqual(testout, expected_file)
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expected_file = _rpath + 'projortho_normion.out.h5'
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self.assertH5FileEqual(testout, expected_file)
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