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

This commit is contained in:
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

2
src/KOKKOS/pair_reaxc_kokkos.cpp
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@ -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>();

2
src/QEQ/fix_qeq_shielded.cpp
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@ -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;
}

2
src/REAX/pair_reax.cpp
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@ -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;
}

2
src/USER-REAXC/fix_qeq_reax.cpp
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@ -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;
}

2
src/USER-REAXC/reaxc_init_md.cpp
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@ -113,7 +113,7 @@ void Init_Taper( control_params *control, storage *workspace, MPI_Comm comm )
workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;
workspace->Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
workspace->Tap[1] = 140.0 * swa3 * swb3 / d7;
workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +
workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -
7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;
}