Remove temporary ulist variable (a8d4ac74) · Commits · 郑智淋 / lammps

src/SNAP/sna.cpp

+8 −11

Original line number	Diff line number	Diff line
		@@ -341,7 +341,7 @@ void SNA::compute_ui(int jnum)
		// theta0 = (r - rmin0) * rscale0;
		z0 = r / tan(theta0);

		compute_uarray(x, y, z, z0, r);
		compute_uarray(x, y, z, z0, r, j);
		add_uarraytot(r, wj[j], rcutij[j], j);
		}

		@@ -895,8 +895,8 @@ void SNA::add_uarraytot(double r, double wj, double rcut, int jj)

		sfac *= wj;

		double* ulist_r_j = ulist_r_ij[jj];
		double* ulist_i_j = ulist_i_ij[jj];
		double* ulist_r = ulist_r_ij[jj];
		double* ulist_i = ulist_i_ij[jj];

		for (int j = 0; j <= twojmax; j++) {
		int jju = idxu_block[j];
		@@ -906,9 +906,6 @@ void SNA::add_uarraytot(double r, double wj, double rcut, int jj)
		sfac * ulist_r[jju];
		ulisttot_i[jju] +=
		sfac * ulist_i[jju];

		ulist_r_j[jju] = ulist_r[jju];
		ulist_i_j[jju] = ulist_i[jju];
		jju++;
		}
		}
		@@ -919,7 +916,7 @@ void SNA::add_uarraytot(double r, double wj, double rcut, int jj)
		------------------------------------------------------------------------- */

		void SNA::compute_uarray(double x, double y, double z,
		double z0, double r)
		double z0, double r, int jj)
		{
		double r0inv;
		double a_r, b_r, a_i, b_i;
		@@ -935,6 +932,10 @@ void SNA::compute_uarray(double x, double y, double z,

		// VMK Section 4.8.2


		double* ulist_r = ulist_r_ij[jj];
		double* ulist_i = ulist_i_ij[jj];

		ulist_r[0] = 1.0;
		ulist_i[0] = 0.0;

		@@ -1208,8 +1209,6 @@ void SNA::create_twojmax_arrays()
		memory->create(rootpqarray, jdimpq, jdimpq,
		"sna:rootpqarray");
		memory->create(cglist, idxcg_max, "sna:cglist");
		memory->create(ulist_r, idxu_max, "sna:ulist");
		memory->create(ulist_i, idxu_max, "sna:ulist");
		memory->create(ulisttot_r, idxu_max, "sna:ulisttot");
		memory->create(ulisttot_i, idxu_max, "sna:ulisttot");
		memory->create(dulist_r, idxu_max, 3, "sna:dulist");
		@@ -1234,8 +1233,6 @@ void SNA::destroy_twojmax_arrays()
		{
		memory->destroy(rootpqarray);
		memory->destroy(cglist);
		memory->destroy(ulist_r);
		memory->destroy(ulist_i);
		memory->destroy(ulisttot_r);
		memory->destroy(ulisttot_i);
		memory->destroy(dulist_r);

src/SNAP/sna.h

+1 −2

Original line number	Diff line number	Diff line
		@@ -85,7 +85,6 @@ private:
		int*** idxcg_block;

		double* ulisttot_r, * ulisttot_i;
		double* ulist_r, * ulist_i;
		double ulist_r_ij, ulist_i_ij;
		int* idxu_block;

		@@ -109,7 +108,7 @@ private:
		void addself_uarraytot(double);
		void add_uarraytot(double, double, double, int);
		void compute_uarray(double, double, double,
		double, double);
		double, double, int);
		double deltacg(int, int, int);
		int compute_ncoeff();
		void compute_duarray(double, double, double,

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