Commit 47e2ca6e authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

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

parent 8d6fbd98

lib/reax/reax_charges.F

+1 −1
Original line number Diff line number Diff line
@@ -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

src/KOKKOS/pair_reaxc_kokkos.cpp

+1 −1
Original line number Diff line number Diff line
@@ -358,7 +358,7 @@ void PairReaxCKokkos<DeviceType>::init_md() 
  k_tap.h_view(3) = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;

  k_tap.h_view(2) =-210.0 * (swa3*swb2 + swa2*swb3) / d7;

  k_tap.h_view(1) = 140.0 * swa3 * swb3 / d7;

  k_tap.h_view(0) = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +

  k_tap.h_view(0) = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -

                     7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;



  k_tap.template modify<LMPHostType>();

src/QEQ/fix_qeq_shielded.cpp

+1 −1
Original line number Diff line number Diff line
@@ -105,7 +105,7 @@ void FixQEqShielded::init_shielding() 
  Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;

  Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;

  Tap[1] = 140.0 * swa3 * swb3 / d7;

  Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +

  Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -

            7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;

}

src/REAX/pair_reax.cpp

+1 −1
Original line number Diff line number Diff line
@@ -720,7 +720,7 @@ void PairREAX::taper_setup() 
  swc3= 140.0e0*(swa3*swb+3.0e0*swa2*swb2+swa*swb3)/d7;

  swc2=-210.0e0*(swa3*swb2+swa2*swb3)/d7;

  swc1= 140.0e0*swa3*swb3/d7;

  swc0=(-35.0e0*swa3*swb2*swb2+21.0e0*swa2*swb3*swb2+

  swc0=(-35.0e0*swa3*swb2*swb2+21.0e0*swa2*swb3*swb2-

        7.0e0*swa*swb3*swb3+swb3*swb3*swb)/d7;

}

src/USER-REAXC/fix_qeq_reax.cpp

+1 −1
Original line number Diff line number Diff line
@@ -428,7 +428,7 @@ void FixQEqReax::init_taper() 
  Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7;

  Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;

  Tap[1] = 140.0 * swa3 * swb3 / d7;

  Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +

  Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -

            7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7;

}

CRA Git | Maintained and supported by SUSTech CRA and CCSE