Merge pull request #5 from OpenBioSim/fix_3

lohedges · web-flow · commit 5208bf61eb50 · 2025-11-28T12:22:10.000Z
Fix delta in soft-core Coulomb expression
diff --git a/src/loch/_kernels.py b/src/loch/_kernels.py
@@ -757,9 +757,8 @@
                                 }
 
                                 // Compute the Coulomb interaction.
-                                auto delta_coulomb = shift_coulomb * a;
                                 energy_coul[idx] += (q0 * q1) *
-                                    ((cpe / sqrtf((delta_coulomb * delta_coulomb)
+                                    ((cpe / sqrtf((shift_coulomb * shift_coulomb * a)
                                     + (r * r))) + (rf_kappa * r2) - rf_correction);
 
                             }

Original file line number	Diff line number	Diff line change
`@@ -757,9 +757,8 @@`
`757`	`757`	`}`
`758`	`758`
`759`	`759`	`// Compute the Coulomb interaction.`
`760`		`- auto delta_coulomb = shift_coulomb * a;`
`761`	`760`	`energy_coul[idx] += (q0 * q1) *`
`762`		`- ((cpe / sqrtf((delta_coulomb * delta_coulomb)`
	`761`	`+ ((cpe / sqrtf((shift_coulomb * shift_coulomb * a)`
`763`	`762`	`+ (r * r))) + (rf_kappa * r2) - rf_correction);`
`764`	`763`
`765`	`764`	`}`