Tersoff potentials with many elements
Michele Gusso
michel... at enea.it
Fri Feb 3 13:17:39 UTC 2017
Dear developers,
it seems that there is a bug when using tersoff potentials with more than
one element.
The SUBROUTINE read_tersoff_section in file force_fields_input.F fills the
cp2k variables of the various potentials pairs,
always with the same (i.e. the first) data set of tersoff potentials read
from the input file.
I think that the lines of the kind:
CALL section_vals_val_get(tersoff_section, "A",
r_val=nonbonded%pot(start+isec)%pot%set(1)%tersoff%A)
should be changed in
CALL section_vals_val_get(tersoff_section, "A", i_rep_section=isec,
r_val=nonbonded%pot(start+isec)%pot%set(1)%tersoff%A)
Could you please check if I am correct ? (note that if this is correct the
same should be done also for siepmann potentials).
I have attached the input file I have used for this test.
Thank you for your kind help.
Best regards,
Michele Gusso
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