ao-matrices in binary format
samuel.a... at student.ethz.ch
Tue Jan 27 14:22:08 UTC 2015
Binary writing a matrix can be done with the function cp_dbcsr_binary_write
(you will have to call this function in the code at the point at which you
want to get the KS matrix). However the KS/FOCK matrix is a dbcsr matrix in
CP2K. I think it will be very hard to use the matrices outside CP2K. What
do you want to do with the matrix?
With the function copy_dbcsr_to_fm you can make a dbcsr matrix to a full
matrix, I am not sure if you can binary write a full matrix in CP2K in case
you can the corresponding subroutine is probably in the folder src/fm.
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