[CP2K-user] [CP2K:18252] starting orbital occupation with floating point numbers
eitan eidelstein
eitan.eidelstein at gmail.com
Sun Dec 25 08:27:00 UTC 2022
Hello,
is there a way to start unrestricted calculation with orbital occupation
non-integer?
If I understand correct, the most similar is:
CP2K_INPUT <https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT.html> /
FORCE_EVAL
<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL.html> /
SUBSYS
<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS.html>
/ KIND
<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html>
/ BS
<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS.html>
/ ALPHA
<https://manual.cp2k.org/cp2k-2022_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/BS/ALPHA.html>
which is with integer number only.
Is there is a way to supply the complete density matrix?
Thanks,
Eitan.
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