Merge pull request #1850 from lammps/kspace-bugfix

move two_charge_force calc to occur at init, not constructor, fix small bug in pair style extep

src/KOKKOS/pppm_kokkos.cpp

@@ -210,6 +210,10 @@ void PPPMKokkos<DeviceType>::init()
     error->all(FLERR,str);
   }
 
+  // compute two charge force
+
+  two_charge();
+
   // extract short-range Coulombic cutoff from pair style
 
   triclinic = domain->triclinic;

src/KSPACE/ewald.cpp

@@ -112,6 +112,10 @@ void Ewald::init()
                  "and slab correction");
   }
 
+  // compute two charge force
+
+  two_charge();
+
   // extract short-range Coulombic cutoff from pair style
 
   triclinic = domain->triclinic;

src/KSPACE/ewald_dipole.cpp

@@ -76,10 +76,10 @@ void EwaldDipole::init()
   if (dipoleflag && q2)
     error->all(FLERR,"Cannot (yet) use charges with Kspace style EwaldDipole");
 
-  triclinic_check();
-
   // no triclinic ewald dipole (yet)
 
+  triclinic_check();
+
   triclinic = domain->triclinic;
   if (triclinic)
     error->all(FLERR,"Cannot (yet) use EwaldDipole with triclinic box");
@@ -100,6 +100,10 @@ void EwaldDipole::init()
       error->all(FLERR,"Incorrect boundaries with slab EwaldDipole");
   }
 
+  // compute two charge force
+
+  two_charge();
+
   // extract short-range Coulombic cutoff from pair style
 
   triclinic = domain->triclinic;

src/KSPACE/ewald_dipole_spin.cpp

@@ -70,10 +70,10 @@ void EwaldDipoleSpin::init()
 
   spinflag = atom->sp?1:0;
 
-  triclinic_check();
-
   // no triclinic ewald spin (yet)
 
+  triclinic_check();
+
   triclinic = domain->triclinic;
   if (triclinic)
     error->all(FLERR,"Cannot (yet) use EwaldDipoleSpin with triclinic box");
@@ -94,6 +94,10 @@ void EwaldDipoleSpin::init()
       error->all(FLERR,"Incorrect boundaries with slab EwaldDipoleSpin");
   }
 
+  // compute two charge force
+
+  two_charge();
+
   // extract short-range Coulombic cutoff from pair style
 
   pair_check();

src/KSPACE/msm.cpp

@@ -181,6 +181,10 @@ void MSM::init()
     error->all(FLERR,"Cannot (yet) use single precision with MSM "
                "(remove -DFFT_SINGLE from Makefile and re-compile)");
 
+  // compute two charge force
+
+  two_charge();
+
   // extract short-range Coulombic cutoff from pair style
 
   triclinic = domain->triclinic;

src/KSPACE/pppm.cpp

@@ -225,6 +225,10 @@ void PPPM::init()
     error->all(FLERR,str);
   }
 
+  // compute two charge force
+
+  two_charge();
+
   // extract short-range Coulombic cutoff from pair style
 
   triclinic = domain->triclinic;

src/KSPACE/pppm_dipole.cpp

@@ -149,6 +149,10 @@ void PPPMDipole::init()
     error->all(FLERR,str);
   }
 
+  // compute two charge force
+
+  two_charge();
+
   // extract short-range Coulombic cutoff from pair style
 
   triclinic = domain->triclinic;

src/KSPACE/pppm_dipole_spin.cpp

@@ -129,6 +129,10 @@ void PPPMDipoleSpin::init()
     error->all(FLERR,str);
   }
 
+  // compute two charge force
+
+  two_charge();
+
   // extract short-range Coulombic cutoff from pair style
 
   triclinic = domain->triclinic;

src/KSPACE/pppm_disp.cpp

@@ -259,7 +259,10 @@ void PPPMDisp::init()
     if (logfile) fprintf(logfile,"PPPMDisp initialization ...\n");
   }
 
+  // error check
+
   triclinic_check();
+
   if (domain->dimension == 2)
     error->all(FLERR,"Cannot use PPPMDisp with 2d simulation");
   if (comm->style != 0)
@@ -280,6 +283,10 @@ void PPPMDisp::init()
     error->all(FLERR,str);
   }
 
+  // compute two charge force
+
+  two_charge();
+
   // free all arrays previously allocated
 
   deallocate();

src/USER-MISC/pair_extep.cpp

@@ -719,8 +719,8 @@ void PairExTeP::read_file(char *file)
   words = new char*[params_per_line+1];
 
   // intialize F_corr_data to all zeros
-  for (int iel=0;iel<atom->ntypes;iel++)
-    for (int jel=0;jel<atom->ntypes;jel++)
+  for (int iel=0;iel<nelements;iel++)
+    for (int jel=0;jel<nelements;jel++)
       for (int in=0;in<4;in++)
         for (int jn=0;jn<4;jn++)
           for (int ivar=0;ivar<3;ivar++)

src/kspace.cpp

@@ -39,7 +39,8 @@ KSpace::KSpace(LAMMPS *lmp) : Pointers(lmp)
   virial[0] = virial[1] = virial[2] = virial[3] = virial[4] = virial[5] = 0.0;
 
   triclinic_support = 1;
-  ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = dipoleflag = spinflag = 0;
+  ewaldflag = pppmflag = msmflag = dispersionflag = tip4pflag = 
+    dipoleflag = spinflag = 0;
   compute_flag = 1;
   group_group_enable = 0;
   stagger_flag = 0;
@@ -78,9 +79,6 @@ KSpace::KSpace(LAMMPS *lmp) : Pointers(lmp)
   accuracy_absolute = -1.0;
   accuracy_real_6 = -1.0;
   accuracy_kspace_6 = -1.0;
-  two_charge_force = force->qqr2e *
-    (force->qelectron * force->qelectron) /
-    (force->angstrom * force->angstrom);
 
   neighrequest_flag = 1;
   mixflag = 0;
@@ -158,6 +156,17 @@ KSpace::~KSpace()
   memory->destroy(dgcons);
 }
 
+/* ----------------------------------------------------------------------
+   calculate this in init() so that units are finalized
+------------------------------------------------------------------------- */
+
+void KSpace::two_charge()
+{
+  two_charge_force = force->qqr2e *
+    (force->qelectron * force->qelectron) /
+    (force->angstrom * force->angstrom);
+}
+
 /* ---------------------------------------------------------------------- */
 
 void KSpace::triclinic_check()

src/kspace.h

@@ -95,6 +95,7 @@ class KSpace : protected Pointers {
 
   KSpace(class LAMMPS *);
   virtual ~KSpace();
+  void two_charge();
   void triclinic_check();
   void modify_params(int, char **);
   void *extract(const char *);