Access DFT solution coefficients for LCAO from python


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Quote:Sean Aug 29th 3:56 pm
All of that information is stored in the *.movecs file, not in the run time database. If you want access to that information, you would need to either parse the output file (you can modify print options to get all of the eigenvectors, eigenvalues, and occupations numbers to be included in the output file), or you would need to read the *.movecs file (there is a script in the contrib directory of the source code that should be able to convert the *.movecs file from binary to ASCII).


I had some problems compiling mov2asc`, could be more specific on which print options to add to get all eigenvectors and eigenvalues and occupations number in the terminal output?