Commit ef1b62a4 authored by Andrew Schultz's avatar Andrew Schultz
Browse files

rename single2nd => single_hessian

parent 3cd1095d

src/USER-MISC/compute_hma.cpp

+1 −1
Original line number Diff line number Diff line
@@ -360,7 +360,7 @@ void ComputeHMA::compute_vector() 
          if (rsq < cutsq[itype][jtype]) {

            double* jdr = deltaR[j];

            double fforce, d2u[6];

            force->pair->single2nd(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u);

            force->pair->single_hessian(i, j, itype, jtype, rsq, delr, factor_coul, factor_lj, fforce, d2u);

            int m = 0;

            for (int k=0; k<3; k++) {

              double a = fac;

src/pair.cpp

+1 −1
Original line number Diff line number Diff line
@@ -60,7 +60,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) 
  comm_forward = comm_reverse = comm_reverse_off = 0;



  single_enable = 1;

  single2nd_enable = 0;

  single_hessian_enable = 0;

  restartinfo = 1;

  respa_enable = 0;

  one_coeff = 0;

src/pair.h

+2 −2
Original line number Diff line number Diff line
@@ -46,7 +46,7 @@ class Pair : protected Pointers { 
  int comm_reverse_off;          // size of reverse comm even if newton off



  int single_enable;             // 1 if single() routine exists

  int single2nd_enable;          // 1 if single2nd() routine exists

  int single_hessian_enable;     // 1 if single_hessian() routine exists

  int restartinfo;               // 1 if pair style writes restart info

  int respa_enable;              // 1 if inner/middle/outer rRESPA routines

  int one_coeff;                 // 1 if allows only one coeff * * call
@@ -151,7 +151,7 @@ class Pair : protected Pointers { 


  void pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]);



  virtual double single2nd(int, int, int, int,

  virtual double single_hessian(int, int, int, int,

                        double, double[3], double, double,

                        double& fforce, double d2u[6]) {

    fforce = 0.0;

src/pair_lj_smooth_linear.cpp

+2 −2
Original line number Diff line number Diff line
@@ -31,7 +31,7 @@ using namespace LAMMPS_NS; 
/* ---------------------------------------------------------------------- */



PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) {

  single2nd_enable = 1;

  single_hessian_enable = 1;

}



/* ---------------------------------------------------------------------- */
@@ -349,7 +349,7 @@ double PairLJSmoothLinear::single(int /*i*/, int /*j*/, int itype, int jtype, 
  return factor_lj*philj;

}



double PairLJSmoothLinear::single2nd(int /*i*/, int /*j*/, int itype, int jtype, double rsq,

double PairLJSmoothLinear::single_hessian(int /*i*/, int /*j*/, int itype, int jtype, double rsq,

                         double delr[3], double factor_coul, double factor_lj,

                         double &fforce, double d2u[6])

{

src/pair_lj_smooth_linear.h

+1 −1
Original line number Diff line number Diff line
@@ -38,7 +38,7 @@ class PairLJSmoothLinear : public Pair { 
  void write_restart_settings(FILE *);

  void read_restart_settings(FILE *);

  double single(int, int, int, int, double, double, double, double &);

  double single2nd(int, int, int, int, double, double[3], double, double, double&, double[6]);

  double single_hessian(int, int, int, int, double, double[3], double, double, double&, double[6]);



 protected:

  double cut_global;

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