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ce4aed3551
updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
9 lines
275 B
Plaintext
9 lines
275 B
Plaintext
1 10 1 0 5 : nproj, nkpt, nspinor, spinorb, natmtot
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1 : Proj index
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2 1 2 3 : Species index, natoms, l, lm submatrix size
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1 : Subset no. of equivalent atoms
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1 2 : atom, spatom
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3 4 5 : lm indices
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1 : Cubic Harmonics
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