[Wien] How to set the occupation number in Wien2k?

[Gavin Abo]

See below.

> I don't know the format of the dmat file, would you please explain it? 
> following is the context of a dmatup file. Thank you in advance!

The numbers on the following two lines are followed by their 
corresponding labels of what they should be.

>    13 atom density matrix
>     3  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal 
> system

Refer to the previous post in the mailing list by Dr. Cottenier [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02116.html 
]. The numbers below should be for the (2*L+1)x(2*L+1) density matrix of 
complex numbers, which is a 7x7 matrix as L=3 above.

>   5.76270339E-01  0.00000000E+00   -8.66790974E-08  3.29043727E-08
>  -2.24161752E-07  1.72347313E-07    5.58531331E-05  2.30086491E-04
>  -5.37530708E-07 -7.01312031E-07    1.98862942E-09 -8.58493382E-09
>   5.78151009E-04 -3.74224657E-04
>  -8.66790974E-08 -3.29043727E-08    5.76633315E-01  0.00000000E+00
>   5.57130017E-08 -4.36780408E-08   -1.21969818E-07  1.46047202E-07
>   5.90667580E-05 -9.47502784E-05   -4.68993581E-07 -5.95444548E-07
>  -1.98862942E-09  8.58493382E-09
>  -2.24161752E-07 -1.72347313E-07    5.57130017E-08  4.36780408E-08
>   5.77158509E-01  0.00000000E+00   -6.12646581E-10 -1.11388230E-09
>  -1.47774878E-07  9.52462899E-07   -5.90667580E-05  9.47502784E-05
>  -5.37530708E-07 -7.01312031E-07
>   5.58531331E-05 -2.30086491E-04   -1.21969818E-07 -1.46047202E-07
>  -6.12646581E-10  1.11388230E-09    5.75297567E-01  0.00000000E+00
>   6.12646581E-10  1.11388230E-09   -1.21969818E-07  1.46047202E-07
>  -5.58531331E-05 -2.30086491E-04
>  -5.37530708E-07  7.01312031E-07    5.90667580E-05  9.47502784E-05
>  -1.47774878E-07 -9.52462899E-07    6.12646581E-10 -1.11388230E-09
>   5.77158509E-01  0.00000000E+00   -5.57130017E-08  4.36780408E-08
>  -2.24161752E-07  1.72347313E-07
>   1.98862942E-09  8.58493382E-09   -4.68993581E-07  5.95444548E-07
>  -5.90667580E-05 -9.47502784E-05   -1.21969818E-07 -1.46047202E-07
>  -5.57130017E-08 -4.36780408E-08    5.76633315E-01  0.00000000E+00
>   8.66790974E-08 -3.29043727E-08
>   5.78151009E-04  3.74224657E-04   -1.98862942E-09 -8.58493382E-09
>  -5.37530708E-07  7.01312031E-07   -5.58531331E-05  2.30086491E-04
>  -2.24161752E-07 -1.72347313E-07    8.66790974E-08  3.29043727E-08
>   5.76270339E-01  0.00000000E+00

The lines below have the same format as above, but for atom 14.

>    14 atom density matrix
>     3  0.000000  0.000000  0.000000 L, Lx,Ly,Lz in global orthogonal 
> system
>   5.76261515E-01  0.00000000E+00    1.30110587E-07 -3.87381465E-08
>  -2.25277705E-07  1.75501792E-07   -1.15173902E-04 -3.27901601E-04
>  -5.32417957E-07 -6.82260781E-07   -6.72709049E-09 -7.82570204E-09
>   5.56822811E-04 -3.92737053E-04
>   1.30110587E-07  3.87381465E-08    5.76667494E-01  0.00000000E+00
>  -7.75148059E-08  4.53572943E-08   -1.16875692E-07  1.48407965E-07
>  -4.07689274E-05  1.00478739E-04   -4.68619014E-07 -5.95991576E-07
>   6.72709049E-09  7.82570204E-09
>  -2.25277705E-07 -1.75501792E-07   -7.75148059E-08 -4.53572943E-08
>   5.77143274E-01  0.00000000E+00    1.03693597E-08  1.14348564E-08
>  -1.32001537E-07  9.39887986E-07    4.07689274E-05 -1.00478739E-04
>  -5.32417957E-07 -6.82260781E-07
>  -1.15173902E-04  3.27901601E-04   -1.16875692E-07 -1.48407965E-07
>   1.03693597E-08 -1.14348564E-08    5.75319573E-01  0.00000000E+00
>  -1.03693597E-08 -1.14348564E-08   -1.16875692E-07  1.48407965E-07
>   1.15173902E-04  3.27901601E-04
>  -5.32417957E-07  6.82260781E-07   -4.07689274E-05 -1.00478739E-04
>  -1.32001537E-07 -9.39887986E-07   -1.03693597E-08  1.14348564E-08
>   5.77143274E-01  0.00000000E+00    7.75148059E-08 -4.53572943E-08
>  -2.25277705E-07  1.75501792E-07
>  -6.72709049E-09  7.82570204E-09   -4.68619014E-07  5.95991576E-07
>   4.07689274E-05  1.00478739E-04   -1.16875692E-07 -1.48407965E-07
>   7.75148059E-08  4.53572943E-08    5.76667494E-01  0.00000000E+00
>  -1.30110587E-07  3.87381465E-08
>   5.56822811E-04  3.92737053E-04    6.72709049E-09 -7.82570204E-09
>  -5.32417957E-07  6.82260781E-07    1.15173902E-04 -3.27901601E-04
>  -2.25277705E-07 -1.75501792E-07   -1.30110587E-07 -3.87381465E-08
>   5.76261515E-01  0.00000000E+00
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