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Added Testing directory as well as first test.
git-svn-id: svn+ssh://chips.ncsu.edu/home/svn/repos/codesv3@4704 eb38b3b0-33ea-0310-94ad-d43fea0d214f
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Testing/Anisotropy/README

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This test checks the impact of an anisotropric grid on the eigenvalues
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of a single carbon atom displaced along a diagonal between grid points.
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The grid used has 20.0 a.u. on a side but has (48,50,52) points in the
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(x.y,z) directions. This gives an anisotrop ration of 1.083 between
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the x and z axes.
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To run the test execute the shell script run.job which will generate
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the eigenvalue splittings in the files eigs_alt and eigs_standard as
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well as generating the graph anisotropy.png if xmgrace is installed
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on the test platform.

Testing/Anisotropy/alt_energies

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Testing/Anisotropy/anisotropy.png

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Testing/Anisotropy/eig_splitting.par

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Testing/Anisotropy/eigs_alt

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Testing/Anisotropy/eigs_standard

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