From 5a12d49c30bf434a45c92fd3b9631e7fbb9d115a Mon Sep 17 00:00:00 2001
From: MoleOrbitalHybridAnalyst <lch004218@gmail.com>
Date: Tue, 7 May 2019 05:15:22 -0500
Subject: [PATCH] fixed derivatives in CoordinationNumbers (#471)
I verified it, I will then modified a regtest so to keep checking for this
---
src/multicolvar/CoordinationNumbers.cpp | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/src/multicolvar/CoordinationNumbers.cpp b/src/multicolvar/CoordinationNumbers.cpp
index 6c17523cb..3995a6f4f 100644
--- a/src/multicolvar/CoordinationNumbers.cpp
+++ b/src/multicolvar/CoordinationNumbers.cpp
@@ -170,8 +170,8 @@ double CoordinationNumbers::compute( const unsigned& tindex, AtomValuePack& myat
if(r_power > 0) {
d = sqrt(d2); raised = pow( d, r_power - 1 );
accumulateSymmetryFunction( 1, i, sw * raised * d,
- (dfunc * d * raised + sw * r_power) * distance,
- (-dfunc * d * raised - sw * r_power) * Tensor(distance, distance),
+ (dfunc * d * raised + sw * r_power * raised / d) * distance,
+ (-dfunc * d * raised - sw * r_power * raised / d) * Tensor(distance, distance),
myatoms );
} else {
accumulateSymmetryFunction( 1, i, sw, (dfunc)*distance, (-dfunc)*Tensor(distance,distance), myatoms );
--
GitLab