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dft_tools/python/converters/plovasp/test/_proj_shell/densmat.out
2015-11-30 20:18:17 +01:00

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density matrix: [[[[ 0.48051805 -0.0005949 0.00000482 -0.00058152 -0.00000012]
[-0.0005949 0.48106567 0.00000231 0.00070569 -0.00001428]
[ 0.00000482 0.00000231 0.22376447 0.00000211 0.00000001]
[-0.00058152 0.00070569 0.00000211 0.48455262 0.00001417]
[-0.00000012 -0.00001428 0.00000001 0.00001417 0.22394773]]]]
overlap matrix: [[[[ 0.8828321 0. -0. 0. -0. ]
[ 0. 0.8828321 -0. 0. 0. ]
[-0. -0. 0.4809965 -0. 0. ]
[ 0. 0. -0. 0.88283211 -0. ]
[-0. 0. 0. -0. 0.48082538]]]]