Added custom tally functions (46ee159f) · Commits · 郑智淋 / lammps

src/MLIAP/mliap_descriptor_snap.cpp

+3 −2

Original line number	Diff line number	Diff line
		@@ -241,10 +241,11 @@ void MLIAPDescriptorSNAP::backward(NeighList* list, double **beta, int vflag)
		f[j][1] -= fij[1];
		f[j][2] -= fij[2];

		// tally per-atom virial contribution
		// add in gloabl and per-atom virial contributions
		// this is optional and has no effect on force calculation

		if (vflag)
		pairmliap->ev_tally_xyz(i,j,nlocal,newton_pair,0.0,0.0,
		pairmliap->v_tally(i,j,
		fij[0],fij[1],fij[2],
		-snaptr->rij[jj][0],-snaptr->rij[jj][1],
		-snaptr->rij[jj][2]);

src/MLIAP/mliap_model_linear.cpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -57,6 +57,9 @@ void MLIAPModelLinear::gradient(NeighList* list, double descriptors, double
		for (int icoeff = 0; icoeff < ndescriptors; icoeff++)
		beta[ii][icoeff] = coeffi[icoeff+1];

		// add in contributions to global and per-atom energy
		// this is optional and has no effect on force calculation

		if (eflag) {

		// energy of atom I
		@@ -69,7 +72,7 @@ void MLIAPModelLinear::gradient(NeighList* list, double descriptors, double
		for (int icoeff = 0; icoeff < ndescriptors; icoeff++)
		etmp += coeffi[icoeff+1]*descriptors[ii][icoeff];

		pairmliap->ev_tally_full(i,2.0*etmp,0.0,0.0,0.0,0.0,0.0);
		pairmliap->e_tally(i,etmp);
		}
		}
		}

src/MLIAP/mliap_model_quadratic.cpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -70,6 +70,9 @@ void MLIAPModelQuadratic::gradient(NeighList* list, double **descriptors, double
		}
		}

		// add in contributions to global and per-atom energy
		// this is optional and has no effect on force calculation

		if (eflag) {

		// energy of atom I
		@@ -93,7 +96,7 @@ void MLIAPModelQuadratic::gradient(NeighList* list, double **descriptors, double
		etmp += coeffi[k++]bvecibvecj;
		}
		}
		pairmliap->ev_tally_full(i,2.0*etmp,0.0,0.0,0.0,0.0,0.0);
		pairmliap->e_tally(i,etmp);
		}
		}
		}

src/MLIAP/pair_mliap.cpp

+57 −0

Original line number	Diff line number	Diff line
		@@ -216,6 +216,63 @@ void PairMLIAP::coeff(int narg, char **arg)
		error->all(FLERR,"Incompatible model and descriptor definitions");
		}

		/* ----------------------------------------------------------------------
		add energy of atom i to global and per-atom energy
		this is called by MLIAPModel::gradient()
		------------------------------------------------------------------------- */

		void PairMLIAP::e_tally(int i, double evdwl)
		{
		if (eflag_global) eng_vdwl += evdwl;
		if (eflag_atom) eatom[i] += evdwl;
		}

		/* ----------------------------------------------------------------------
		add virial contribution into global and per-atom accumulators
		this is called by MLIAPDescriptor::backward()
		------------------------------------------------------------------------- */

		void PairMLIAP::v_tally(int i, int j,
		double fx, double fy, double fz,
		double delx, double dely, double delz)
		{
		double v[6];

		if (vflag_either) {
		v[0] = delx*fx;
		v[1] = dely*fy;
		v[2] = delz*fz;
		v[3] = delx*fy;
		v[4] = delx*fz;
		v[5] = dely*fz;

		if (vflag_global) {
		virial[0] += v[0];
		virial[1] += v[1];
		virial[2] += v[2];
		virial[3] += v[3];
		virial[4] += v[4];
		virial[5] += v[5];
		}

		if (vflag_atom) {
		vatom[i][0] += 0.5*v[0];
		vatom[i][1] += 0.5*v[1];
		vatom[i][2] += 0.5*v[2];
		vatom[i][3] += 0.5*v[3];
		vatom[i][4] += 0.5*v[4];
		vatom[i][5] += 0.5*v[5];

		vatom[j][0] += 0.5*v[0];
		vatom[j][1] += 0.5*v[1];
		vatom[j][2] += 0.5*v[2];
		vatom[j][3] += 0.5*v[3];
		vatom[j][4] += 0.5*v[4];
		vatom[j][5] += 0.5*v[5];
		}
		}
		}

		/* ----------------------------------------------------------------------
		init specific to this pair style
		------------------------------------------------------------------------- */

src/MLIAP/pair_mliap.h

+4 −0

Original line number	Diff line number	Diff line
		@@ -31,6 +31,10 @@ public:
		virtual void compute(int, int);
		void settings(int, char **);
		virtual void coeff(int, char **);
		void e_tally(int, double);
		void v_tally(int, int,
		double, double, double,
		double, double, double);
		virtual void init_style();
		virtual double init_one(int, int);
		virtual double memory_usage();

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