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dft_tools/test/plovasp/proj_shell/densmat.out
Oleg E. Peil 2bb45c775c Fixed 'proj_shell' test suite
This test suite is based on V d-projectors in SrVO3.
The data have been recalculated to obtain the correct format
of LOCPROJ.

Also, some small but important changes are introduced to
the LOCPROJ parser and class ElectronicStructure.
Specifically, eigenvalues, Fermi-weights, and Fermi level are
now read from LOCPROJ instead of EIGENVAL and DOSCAR.
Besides, LOCPROJ now provides the value of NCDIJ instead of
NSPIN.

Basically, with these changes EIGENVAL and DOSCAR are no longer
needed. Although corresponding parseres will remain in 'vaspio.py'
they will not be used for standard operations.
2016-03-24 19:34:29 +01:00

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density matrix: [[[[ 0.48051801 -0.00059489 0.00000482 -0.00058151 -0.00000012]
[-0.00059489 0.48106558 0.00000231 0.00070567 -0.00001428]
[ 0.00000482 0.00000231 0.22376445 0.00000211 0.00000001]
[-0.00058151 0.00070567 0.00000211 0.48455255 0.00001417]
[-0.00000012 -0.00001428 0.00000001 0.00001417 0.22394771]]]]
overlap matrix: [[[[ 0.88283203 0. -0. 0. -0. ]
[ 0. 0.88283203 -0. 0. 0. ]
[-0. -0. 0.48099646 -0. 0. ]
[ 0. 0. -0. 0.88283204 -0. ]
[-0. 0. 0. -0. 0.48082534]]]]