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dft_tools/test/plovasp/proj_group/projortho.out

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2015-11-30 20:18:17 +01:00
density matrix: [[[[ 0.54239247 -0.00069108 0.00000946 -0.0006764 -0.00000019]
[-0.00069108 0.54295558 0.00000486 0.00082858 -0.00002492]
[ 0.00000946 0.00000486 0.57155761 0.00000454 0.00000002]
[-0.0006764 0.00082858 0.00000454 0.5466635 0.00002474]
[-0.00000019 -0.00002492 0.00000002 0.00002474 0.57284184]]]]
overlap matrix: [[[[ 1.00000008 0. -0. 0. 0. ]
[ 0. 1.00000008 -0. -0. 0. ]
[-0. -0. 1.00000008 -0. -0. ]
[ 0. -0. -0. 1.00000008 -0. ]
[ 0. 0. -0. -0. 1.00000008]]]]