[Wien] density matrix

Stefaan Cottenier Stefaan.Cottenier at fys.kuleuven.ac.be
Mon May 31 22:51:30 CEST 2004


 
> Could you please tell me which file (and the format of this file) the
> density matrix of each atom is written to?

case.dmat (or case.dmatup/dn). The first line of the matrix is written 
first, but can run over several lines in your editor. Each element is 
a complex number. Only for the atoms and the states specified in 
case.indm, the density matrix is written.

Stefaan




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