rodr. rot. as in cg (0a0e85ac) · Commits · 郑智淋 / lammps

src/SPIN/min_spin_oso_lbfgs.cpp

+15 −13

Changes for src/SPIN/min_spin_oso_lbfgs.cpp: 15 added lines, 13 removed lines.
Original line number	Diff line number	Diff line
		@@ -513,6 +513,8 @@ double MinSpinOSO_LBFGS::fmnorm_sqr()

		void MinSpinOSO_LBFGS::rodrigues_rotation(const double upp_tr, double out)
		{
		double theta,A,B,D,x,y,z;
		double s1,s2,s3,a1,a2,a3;

		if (fabs(upp_tr[0]) < 1.0e-40 &&
		fabs(upp_tr[1]) < 1.0e-40 &&
		@@ -528,16 +530,16 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double upp_tr, double out)
		return;
		}

		double theta = sqrt(upp_tr[0] * upp_tr[0] +
		theta = sqrt(upp_tr[0] * upp_tr[0] +
		upp_tr[1] * upp_tr[1] +
		upp_tr[2] * upp_tr[2]);

		double A = cos(theta);
		double B = sin(theta);
		double D = 1 - A;
		double x = upp_tr[0]/theta;
		double y = upp_tr[1]/theta;
		double z = upp_tr[2]/theta;
		A = cos(theta);
		B = sin(theta);
		D = 1 - A;
		x = upp_tr[0]/theta;
		y = upp_tr[1]/theta;
		z = upp_tr[2]/theta;

		// diagonal elements of U

		@@ -547,13 +549,13 @@ void MinSpinOSO_LBFGS::rodrigues_rotation(const double upp_tr, double out)

		// off diagonal of U

		double s1 = -y * z *D;
		double s2 = x * z * D;
		double s3 = -x * y * D;
		s1 = -y * z *D;
		s2 = x * z * D;
		s3 = -x * y * D;

		double a1 = x * B;
		double a2 = y * B;
		double a3 = z * B;
		a1 = x * B;
		a2 = y * B;
		a3 = z * B;

		out[1] = s1 + a1;
		out[3] = s1 - a1;