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apply bugfix to reaxff taper function as described in issue #828

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Axel Kohlmeyer
2018-03-07 09:52:14 -05:00
parent 8d6fbd9829
commit 47e2ca6eb2
6 changed files with 6 additions and 6 deletions
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2
lib/reax/reax_charges.F
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@ -78,7 +78,7 @@ c$$$ end if
SWC3= 140.0D0*(SWA3*SWB+3.0D0*SWA2*SWB2+SWA*SWB3)/D7
SWC2=-210.0D0*(SWA3*SWB2+SWA2*SWB3)/D7
SWC1= 140.0D0*SWA3*SWB3/D7
SWC0=(-35.0D0*SWA3*SWB2*SWB2+21.0D0*SWA2*SWB3*SWB2+
SWC0=(-35.0D0*SWA3*SWB2*SWB2+21.0D0*SWA2*SWB3*SWB2-
$7.0D0*SWA*SWB3*SWB3+SWB3*SWB3*SWB)/D7
return