2018-08-06 14:41:54 +02:00
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3 ! Nsort
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1 1 3 ! Mult(Nsort)
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3 ! lmax
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complex ! choice of angular harmonics
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1 0 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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cubic ! choice of angular harmonics
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1 1 2 0 ! l included for each sort
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0 0 2 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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01 !
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0 ! SO flag
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complex ! choice of angular harmonics
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1 1 0 0 ! l included for each sort
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0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
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2019-08-26 19:16:44 +02:00
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-0.11 0.14
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