Optimized some bnorm_flags (a2132f85) · Commits · 郑智淋 / lammps

src/SNAP/sna.cpp

+15 −15

Original line number	Diff line number	Diff line
		@@ -416,18 +416,17 @@ void SNA::compute_zi()
		icga += j2;
		} // end loop over ia

		if (bnorm_flag){
		zptr_r[jjz] += cgblock[icgb] * suma1_r/(j+1);
		zptr_i[jjz] += cgblock[icgb] * suma1_i/(j+1);
		}
		else {
		zptr_r[jjz] += cgblock[icgb] * suma1_r;
		zptr_i[jjz] += cgblock[icgb] * suma1_i;
		}

		jju1 += j1 + 1;
		jju2 -= j2 + 1;
		icgb += j2;
		} // end loop over ib
		if (bnorm_flag) {
		zptr_r[jjz] /= (j+1);
		zptr_i[jjz] /= (j+1);
		}
		} // end loop over jjz
		idouble++;
		}
		@@ -497,13 +496,9 @@ void SNA::compute_yi(const double* beta)
		icga += j2;
		} // end loop over ia

		if (bnorm_flag) {
		ztmp_r += cgblock[icgb] * suma1_r / (j+1);
		ztmp_i += cgblock[icgb] * suma1_i / (j+1);
		} else {

		ztmp_r += cgblock[icgb] * suma1_r;
		ztmp_i += cgblock[icgb] * suma1_i;
		}

		jju1 += j1 + 1;
		jju2 -= j2 + 1;
		@@ -515,6 +510,11 @@ void SNA::compute_yi(const double* beta)
		// multiply and divide by j+1 factors
		// account for multiplicity of 1, 2, or 3

		if (bnorm_flag) {
		ztmp_i /= j+1;
		ztmp_r /= j+1;
		}

		jju = idxz[jjz].jju;
		for(int elem3 = 0; elem3 < nelements; elem3++) {
		// pick out right beta value