Add single2 method to Pair that can compute and return the Hessian matrix (3367a408) · Commits · 郑智淋 / lammps

src/pair.cpp

+13 −1

Original line number	Diff line number	Diff line
		@@ -301,7 +301,7 @@ void Pair::init_style()
		specific pair style can override this function
		------------------------------------------------------------------------- */

		void Pair::init_list(int /which/, NeighList *ptr)
		void Pair::init_list(int which, NeighList *ptr)
		{
		list = ptr;
		}
		@@ -1740,6 +1740,18 @@ void Pair::init_bitmap(double inner, double outer, int ntablebits,

		/* ---------------------------------------------------------------------- */

		void Pair::pairTensor(double fforce, double dfac, double delr[3], double phiTensor[6]) {
		int m = 0;
		for (int k=0; k<3; k++) {
		phiTensor[m] = fforce;
		for (int l=k; l<3; l++) {
		if (l>k) phiTensor[m] = 0;
		phiTensor[m++] += delr[k]delr[l] dfac;
		}
		}
		}
		/* ---------------------------------------------------------------------- */

		double Pair::memory_usage()
		{
		double bytes = comm->nthreadsmaxeatom sizeof(double);

+10 −4

Original line number	Diff line number	Diff line
		@@ -145,6 +145,16 @@ class Pair : protected Pointers {
		return 0.0;
		}

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

		virtual double single2(int, int, int, int,
		double, double[3], double, double,
		double& fforce, double d2u[6]) {
		fforce = 0.0;
		for (int i=0; i<6; i++) d2u[i] = 0;
		return 0.0;
		}

		virtual void settings(int, char **) = 0;
		virtual void coeff(int, char **) = 0;

		@@ -207,10 +217,6 @@ class Pair : protected Pointers {

		typedef union {int i; float f;} union_int_float_t;

		// Accessor for the user-intel package to determine virial calc for hybrid

		inline int fdotr_is_set() const { return vflag_fdotr; }

		protected:
		int vflag_fdotr;
		int maxeatom,maxvatom;

+25 −2

Original line number	Diff line number	Diff line
		@@ -326,9 +326,9 @@ void PairLJSmoothLinear::read_restart_settings(FILE *fp)

		/* ---------------------------------------------------------------------- */

		double PairLJSmoothLinear::single(int /i/, int /j/, int itype, int jtype,
		double PairLJSmoothLinear::single(int i, int j, int itype, int jtype,
		double rsq,
		double /factor_coul/, double factor_lj,
		double factor_coul, double factor_lj,
		double &fforce)
		{
		double r2inv,r6inv,forcelj,philj,r,rinv;
		@@ -347,3 +347,26 @@ double PairLJSmoothLinear::single(int /i/, int /j/, int itype, int jtype,

		return factor_lj*philj;
		}

		double PairLJSmoothLinear::single2(int i, int j, int itype, int jtype, double rsq,
		double delr[3], double factor_coul, double factor_lj,
		double &fforce, double d2u[6])
		{
		double r2inv,r6inv,forcelj,philj,r,rinv;

		r2inv = 1.0/rsq;
		r6inv = r2invr2invr2inv;
		rinv = sqrt(r2inv);
		r = sqrt(rsq);
		forcelj = r6inv(lj1[itype][jtype]r6inv-lj2[itype][jtype]);
		forcelj = rinv*forcelj - dljcut[itype][jtype];
		fforce = factor_ljforceljrinv;

		philj = r6inv(lj3[itype][jtype]r6inv-lj4[itype][jtype]);
		philj = philj - ljcut[itype][jtype]
		+ (r-cut[itype][jtype])*dljcut[itype][jtype];

		double d2r = factor_lj * r6inv * (13.0lj1[itype][jtype]r6inv - 7.0*lj2[itype][jtype])/rsq;
		pairTensor(fforce, -(fforce + d2r) / rsq, delr, d2u);
		return factor_lj*philj;
		}

+1 −0

Original line number	Diff line number	Diff line
		@@ -38,6 +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 single2(int, int, int, int, double, double[3], double, double, double&, double[6]);

		protected:
		double cut_global;