177 |
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178 |
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! check to see if this is the first time into |
179 |
|
if (.not.associated(SCList%SCTypes)) then |
180 |
< |
call getMatchingElementList(atypes, "is_SuttonChen", .true., nSCtypes, MatchList) |
180 |
> |
call getMatchingElementList(atypes, "is_SC", .true., nSCtypes, MatchList) |
181 |
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SCList%nSCtypes = nSCtypes |
182 |
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allocate(SCList%SCTypes(nSCTypes)) |
183 |
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nAtypes = getSize(atypes) |
222 |
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real(kind=dp) :: cutValue |
223 |
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|
224 |
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scID = SCList%atidToSCType(atomID) |
225 |
< |
cutValue = SCList%SCTypes(scID)%sc_rcut |
225 |
> |
cutValue = 2.0_dp * SCList%SCTypes(scID)%alpha |
226 |
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end function getSCCut |
227 |
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228 |
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