Merge pull request #1714 from athomps/clebsch-gordan-check (cd0e408d) · Commits · 郑智淋 / lammps

src/SNAP/sna.cpp

+36 −0

Original line number	Diff line number	Diff line
		@@ -20,6 +20,7 @@
		#include "math_const.h"
		#include "memory.h"
		#include "error.h"
		#include "comm.h"

		using namespace std;
		using namespace LAMMPS_NS;
		@@ -283,6 +284,7 @@ void SNA::build_indexlist()
		void SNA::init()
		{
		init_clebsch_gordan();
		// print_clebsch_gordan();
		init_rootpqarray();
		}

		@@ -1515,6 +1517,40 @@ void SNA::init_clebsch_gordan()
		}
		}

		/* ----------------------------------------------------------------------
		print out values of Clebsch-Gordan coefficients
		format and notation follows VMK Table 8.11
		------------------------------------------------------------------------- */

		void SNA::print_clebsch_gordan()
		{
		if (comm->me) return;

		int aa2, bb2, cc2;
		for (int j = 0; j <= twojmax; j += 1) {
		printf("c = %g\n",j/2.0);
		printf("a alpha b beta C_{a alpha b beta}^{c alpha+beta}\n");
		for (int j1 = 0; j1 <= twojmax; j1++)
		for (int j2 = 0; j2 <= j1; j2++)
		if (j1-j2 <= j && j1+j2 >= j && (j1+j2+j)%2 == 0) {
		int idxcg_count = idxcg_block[j1][j2][j];
		for (int m1 = 0; m1 <= j1; m1++) {
		aa2 = 2*m1-j1;
		for (int m2 = 0; m2 <= j2; m2++) {
		bb2 = 2*m2-j2;
		double cgtmp = cglist[idxcg_count];
		cc2 = aa2+bb2;
		if (cc2 >= -j && cc2 <= j)
		if (j1 != j2 \|\| (aa2 > bb2 && aa2 >= -bb2) \|\| (aa2 == bb2 && aa2 >= 0))
		printf("%4g %4g %4g %4g %10.6g\n",
		j1/2.0,aa2/2.0,j2/2.0,bb2/2.0,cgtmp);
		idxcg_count++;
		}
		}
		}
		}
		}

		/* ----------------------------------------------------------------------
		pre-compute table of sqrt[p/m2], p, q = 1,twojmax
		the p = 0, q = 0 entries are allocated and skipped for convenience.

+1 −0

Original line number	Diff line number	Diff line
		@@ -103,6 +103,7 @@ private:
		void create_twojmax_arrays();
		void destroy_twojmax_arrays();
		void init_clebsch_gordan();
		void print_clebsch_gordan();
		void init_rootpqarray();
		void zero_uarraytot();
		void addself_uarraytot(double);