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rename single2nd => single_hessian

This commit is contained in:
Andrew Schultz 2019-07-01 20:44:03 -04:00
parent 3cd1095dd8
commit ef1b62a422
5 changed files with 7 additions and 7 deletions
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2
src/USER-MISC/compute_hma.cpp
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@ -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;

2
src/pair.cpp
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@ -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;

4
src/pair.h
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@ -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;

4
src/pair_lj_smooth_linear.cpp
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@ -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])
{

2
src/pair_lj_smooth_linear.h
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@ -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;