Fix undef var
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@ -27,7 +27,7 @@ class BoundaryCorrection : protected Pointers {
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BoundaryCorrection(LAMMPS *);
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virtual void vector_corr(double *, int, int, bool){};
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virtual void matrix_corr(bigint *, double **){};
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virtual void compute_corr(double, int, int, double &, double *){};
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virtual void compute_corr(double, double, int, int, double &, double *){};
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void setup(double, double, double);
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void setup(double, double, double, double);
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@ -418,7 +418,7 @@ void EwaldElectrode::compute(int eflag, int vflag)
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for (int j = 0; j < 6; j++) vatom[i][j] *= q[i] * qscale;
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}
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boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom);
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boundcorr->compute_corr(qsum, slab_volfactor, eflag_atom, eflag_global, energy, eatom);
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}
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/* ---------------------------------------------------------------------- */
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@ -552,7 +552,7 @@ void PPPMElectrode::compute(int eflag, int vflag)
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}
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}
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boundcorr->compute_corr(qsum, eflag_atom, eflag_global, energy, eatom);
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boundcorr->compute_corr(qsum, slab_volfactor, eflag_atom, eflag_global, energy, eatom);
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compute_vector_called = false;
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}
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@ -32,8 +32,8 @@ using namespace MathConst;
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------------------------------------------------------------------------- */
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Slab2d::Slab2d(LAMMPS *lmp) : BoundaryCorrection(lmp){};
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void Slab2d::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy,
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double *eatom)
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void Slab2d::compute_corr(double /*qsum*/, double /*slab_volfactor*/, int eflag_atom,
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int eflag_global, double &energy, double *eatom)
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{
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double *q = atom->q;
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double **x = atom->x;
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@ -27,7 +27,7 @@ class Slab2d : public BoundaryCorrection {
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Slab2d(LAMMPS *);
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void vector_corr(double *, int, int, bool) override;
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void matrix_corr(bigint *, double **) override;
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void compute_corr(double, int, int, double &, double *) override;
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void compute_corr(double, double, int, int, double &, double *) override;
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void setup(double);
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};
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@ -37,8 +37,8 @@ using namespace MathConst;
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*/
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SlabDipole::SlabDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){};
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void SlabDipole::compute_corr(double qsum, int eflag_atom, int eflag_global, double &energy,
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double *eatom)
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void SlabDipole::compute_corr(double qsum, double slab_volfactor, int eflag_atom,
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int eflag_global, double &energy, double *eatom)
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{
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// compute local contribution to global dipole moment
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double *q = atom->q;
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@ -27,7 +27,7 @@ class SlabDipole : public BoundaryCorrection {
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SlabDipole(LAMMPS *);
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void vector_corr(double *, int, int, bool);
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void matrix_corr(bigint *, double **);
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void compute_corr(double, int, int, double &, double *);
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void compute_corr(double, double, int, int, double &, double *);
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void setup(double);
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};
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@ -34,8 +34,8 @@ using namespace MathConst;
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*/
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WireDipole::WireDipole(LAMMPS *lmp) : BoundaryCorrection(lmp){};
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void WireDipole::compute_corr(double /*qsum*/, int eflag_atom, int eflag_global, double &energy,
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double *eatom)
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void WireDipole::compute_corr(double /*qsum*/, double /*slab_volfactor*/, int eflag_atom,
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int eflag_global, double &energy, double *eatom)
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{
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double *q = atom->q;
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double **x = atom->x;
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@ -27,7 +27,7 @@ class WireDipole : public BoundaryCorrection {
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WireDipole(LAMMPS *);
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void vector_corr(double *, int, int, bool);
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void matrix_corr(bigint *, double **);
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void compute_corr(double, int, int, double &, double *);
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void compute_corr(double, double, int, int, double &, double *);
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void setup(double);
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};
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