Fix issue with KSpace slab correction energy with non-neutral systems

src/DIELECTRIC/pppm_dielectric.cpp

@@ -442,7 +442,7 @@ void PPPMDielectric::slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -453,7 +453,7 @@ void PPPMDielectric::slabcorr()
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * eps[i]*q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections

src/DIELECTRIC/pppm_disp_dielectric.cpp

@@ -793,7 +793,7 @@ void PPPMDispDielectric::slabcorr(int /*eflag*/)
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -804,7 +804,7 @@ void PPPMDispDielectric::slabcorr(int /*eflag*/)
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * eps[i]*q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections

src/ELECTRODE/slab_dipole.cpp

@@ -65,7 +65,7 @@ void SlabDipole::compute_corr(double qsum, int eflag_atom, int eflag_global, dou
 
   // compute corrections
   double const e_slabcorr = MY_2PI *
-      (dipole_all * dipole_all - qsum * dipole_r2 - qsum * qsum * zprd * zprd / 12.0) / volume;
+      (dipole_all * dipole_all - qsum * dipole_r2 - qsum * qsum * zprd_slab * zprd_slab / 12.0) / volume;
   double const qscale = qqrd2e * scale;
   if (eflag_global) energy += qscale * e_slabcorr;
 
@@ -75,7 +75,7 @@ void SlabDipole::compute_corr(double qsum, int eflag_atom, int eflag_global, dou
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i] *
           (x[i][2] * dipole_all - 0.5 * (dipole_r2 + qsum * x[i][2] * x[i][2]) -
-           qsum * zprd * zprd / 12.0);
+           qsum * zprd_slab * zprd_slab / 12.0);
   }
 
   // add on force corrections

src/KOKKOS/pppm_kokkos.cpp

@@ -2791,7 +2791,7 @@ void PPPMKokkos<DeviceType>::slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   qscale = qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -2833,7 +2833,7 @@ KOKKOS_INLINE_FUNCTION
 void PPPMKokkos<DeviceType>::operator()(TagPPPM_slabcorr3, const int &i) const
 {
   d_eatom[i] += efact * q[i]*(x(i,2)*dipole_all - 0.5*(dipole_r2 +
-    qsum*x(i,2)*x(i,2)) - qsum*zprd*zprd/12.0);
+    qsum*x(i,2)*x(i,2)) - qsum*zprd_slab*zprd_slab/12.0);
 }
 
 template<class DeviceType>

src/KSPACE/ewald.cpp

@@ -1200,7 +1200,7 @@ void Ewald::slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -1211,7 +1211,7 @@ void Ewald::slabcorr()
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections
@@ -1436,7 +1436,7 @@ void Ewald::slabcorr_groups(int groupbit_A, int groupbit_B, int AA_flag)
   const double efact = qscale * MY_2PI/volume;
 
   e2group += efact * (dipole_A*dipole_B - 0.5*(qsum_A*dipole_r2_B +
-    qsum_B*dipole_r2_A) - qsum_A*qsum_B*zprd*zprd/12.0);
+    qsum_B*dipole_r2_A) - qsum_A*qsum_B*zprd_slab*zprd_slab/12.0);
 
   // add on force corrections
 

src/KSPACE/ewald_disp.cpp

@@ -1465,7 +1465,7 @@ void EwaldDisp::compute_slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = force->qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -1476,7 +1476,7 @@ void EwaldDisp::compute_slabcorr()
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections

src/KSPACE/pppm.cpp

@@ -2944,7 +2944,7 @@ void PPPM::slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -2955,7 +2955,7 @@ void PPPM::slabcorr()
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections
@@ -3487,7 +3487,7 @@ void PPPM::slabcorr_groups(int groupbit_A, int groupbit_B, int AA_flag)
   const double efact = qscale * MY_2PI/volume;
 
   e2group += efact * (dipole_A*dipole_B - 0.5*(qsum_A*dipole_r2_B +
-    qsum_B*dipole_r2_A) - qsum_A*qsum_B*zprd*zprd/12.0);
+    qsum_B*dipole_r2_A) - qsum_A*qsum_B*zprd_slab*zprd_slab/12.0);
 
   // add on force corrections
 

src/KSPACE/pppm_cg.cpp

@@ -629,7 +629,7 @@ void PPPMCG::slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = qqrd2e * scale;
 
   if (eflag_global) energy += qscale * e_slabcorr;
@@ -641,7 +641,7 @@ void PPPMCG::slabcorr()
     for (j = 0; j < num_charged; j++) {
       i = is_charged[j];
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
     }
   }
 

src/KSPACE/pppm_disp.cpp

@@ -8139,7 +8139,7 @@ void PPPMDisp::slabcorr(int /*eflag*/)
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = force->qqrd2e * scale;
 
   if (eflag_global) energy_1 += qscale * e_slabcorr;
@@ -8150,7 +8150,7 @@ void PPPMDisp::slabcorr(int /*eflag*/)
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections

src/KSPACE/pppm_disp_tip4p.cpp

@@ -534,7 +534,7 @@ void PPPMDispTIP4P::slabcorr(int /*eflag*/)
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = force->qqrd2e * scale;
 
   if (eflag_global) energy_1 += qscale * e_slabcorr;
@@ -545,7 +545,7 @@ void PPPMDispTIP4P::slabcorr(int /*eflag*/)
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections

src/KSPACE/pppm_tip4p.cpp

@@ -526,7 +526,7 @@ void PPPMTIP4P::slabcorr()
   // compute corrections
 
   const double e_slabcorr = MY_2PI*(dipole_all*dipole_all -
-    qsum*dipole_r2 - qsum*qsum*zprd*zprd/12.0)/volume;
+    qsum*dipole_r2 - qsum*qsum*zprd_slab*zprd_slab/12.0)/volume;
   const double qscale = force->qqrd2e * scale;
 
   if (eflag_global) energy_1 += qscale * e_slabcorr;
@@ -537,7 +537,7 @@ void PPPMTIP4P::slabcorr()
     double efact = qscale * MY_2PI/volume;
     for (int i = 0; i < nlocal; i++)
       eatom[i] += efact * q[i]*(x[i][2]*dipole_all - 0.5*(dipole_r2 +
-        qsum*x[i][2]*x[i][2]) - qsum*zprd*zprd/12.0);
+        qsum*x[i][2]*x[i][2]) - qsum*zprd_slab*zprd_slab/12.0);
   }
 
   // add on force corrections