Added compute_beta() (6d84bd61) · Commits · 郑智淋 / lammps

src/SNAP/pair_snap.cpp

+22 −21

Original line number	Diff line number	Diff line
		@@ -116,6 +116,7 @@ PairSNAP::~PairSNAP()
		memory->destroy(radelem);
		memory->destroy(wjelem);
		memory->destroy(coeffelem);
		memory->destroy(beta);
		}

		// Need to set this because restart not handled by PairHybrid
		@@ -246,14 +247,15 @@ void PairSNAP::compute_regular(int eflag, int vflag)
		}

		// for neighbors of I within cutoff:
		// compute dUi/drj and dBi/drj
		// Fij = dEi/dRj = -dEi/dRi => add to Fi, subtract from Fj
		// compute Fij = dEi/dRj = -dEi/dRi
		// add to Fi, subtract from Fj

		double* coeffi = coeffelem[ielem];
		// compute dE_i/dB_i = beta_i

		// omit beta0 from beta vector
		compute_betai(ielem);

		// compute beta_i*Z_i = Y_i

		double* beta = coeffi+1;
		snaptr->compute_yi(beta);

		for (int jj = 0; jj < ninside; jj++) {
		@@ -261,22 +263,6 @@ void PairSNAP::compute_regular(int eflag, int vflag)
		snaptr->compute_duidrj(snaptr->rij[jj],
		snaptr->wj[jj],snaptr->rcutij[jj]);

		// snaptr->compute_dbidrj();
		// snaptr->copy_dbi2dbvec();

		// fij[0] = 0.0;
		// fij[1] = 0.0;
		// fij[2] = 0.0;

		// // linear contributions

		// for (int k = 1; k <= ncoeff; k++) {
		// double bgb = coeffi[k];
		// fij[0] += bgb*snaptr->dbvec[k-1][0];
		// fij[1] += bgb*snaptr->dbvec[k-1][1];
		// fij[2] += bgb*snaptr->dbvec[k-1][2];
		// }

		// // quadratic contributions

		// if (quadraticflag) {
		@@ -326,6 +312,7 @@ void PairSNAP::compute_regular(int eflag, int vflag)

		// evdwl = energy of atom I, sum over coeffs_k * Bi_k

		double* coeffi = coeffelem[ielem];
		evdwl = coeffi[0];
		if (!quadraticflag) {
		snaptr->compute_bi();
		@@ -1306,6 +1293,18 @@ void PairSNAP::build_per_atom_arrays()
		#endif
		}

		/* ----------------------------------------------------------------------
		compute beta_i
		------------------------------------------------------------------------- */

		void PairSNAP::compute_betai(int ielem)
		{
		double* coeffi = coeffelem[ielem];

		for (int k = 1; k <= ncoeff; k++)
		beta[k-1] = coeffi[k];
		}

		/* ----------------------------------------------------------------------
		allocate all arrays
		------------------------------------------------------------------------- */
		@@ -1434,6 +1433,7 @@ void PairSNAP::coeff(int narg, char **arg)
		memory->destroy(radelem);
		memory->destroy(wjelem);
		memory->destroy(coeffelem);
		memory->destroy(beta);
		}

		char* type1 = arg[0];
		@@ -1631,6 +1631,7 @@ void PairSNAP::read_files(char coefffilename, char paramfilename)
		memory->create(radelem,nelements,"pair:radelem");
		memory->create(wjelem,nelements,"pair:wjelem");
		memory->create(coeffelem,nelements,ncoeffall,"pair:coeffelem");
		memory->create(beta,ncoeffall,"pair:beta");

		// Loop over nelements blocks in the SNAP coefficient file

src/SNAP/pair_snap.h

+3 −0

Original line number	Diff line number	Diff line
		@@ -55,6 +55,8 @@ protected:
		void set_sna_to_shared(int snaid,int i);
		void build_per_atom_arrays();

		void compute_betai(int);

		int schedule_user;
		double schedule_time_guided;
		double schedule_time_dynamic;
		@@ -99,6 +101,7 @@ protected:
		double *radelem; // element radii
		double *wjelem; // elements weights
		double **coeffelem; // element bispectrum coefficients
		double* beta; // beta for current atom
		int *map; // mapping from atom types to elements
		int twojmax, diagonalstyle, switchflag, bzeroflag;
		double rfac0, rmin0, wj1, wj2;

src/SNAP/sna.cpp

+4 −4

File changed.

Contains only whitespace changes.

Admin message