Merge pull request #1372 from julient31/minprec_spin (b055837f) · Commits · 郑智淋 / lammps

src/SPIN/fix_precession_spin.cpp

+13 −4

Original line number	Diff line number	Diff line
		@@ -115,6 +115,7 @@ int FixPrecessionSpin::setmask()
		{
		int mask = 0;
		mask \|= POST_FORCE;
		mask \|= MIN_POST_FORCE;
		mask \|= THERMO_ENERGY;
		mask \|= POST_FORCE_RESPA;
		return mask;
		@@ -171,6 +172,7 @@ void FixPrecessionSpin::setup(int vflag)

		void FixPrecessionSpin::post_force(int /vflag/)
		{

		// update mag field with time (potential improvement)

		if (varflag != CONSTANT) {
		@@ -200,7 +202,7 @@ void FixPrecessionSpin::post_force(int /vflag/)

		if (aniso_flag) { // compute magnetic anisotropy
		compute_anisotropy(spi,fmi);
		emag -= (spi[0]fmi[0] + spi[1]fmi[1] + spi[2]*fmi[2]);
		emag -= 0.5(spi[0]fmi[0] + spi[1]fmi[1] + spi[2]fmi[2]);
		}

		fm[i][0] += fmi[0];
		@@ -228,9 +230,9 @@ void FixPrecessionSpin::compute_single_precession(int i, double spi[3], double f
		void FixPrecessionSpin::compute_zeeman(int i, double fmi[3])
		{
		double **sp = atom->sp;
		fmi[0] -= sp[i][3]*hx;
		fmi[1] -= sp[i][3]*hy;
		fmi[2] -= sp[i][3]*hz;
		fmi[0] += sp[i][3]*hx;
		fmi[1] += sp[i][3]*hy;
		fmi[2] += sp[i][3]*hz;
		}

		/* ---------------------------------------------------------------------- */
		@@ -280,3 +282,10 @@ double FixPrecessionSpin::compute_scalar()
		}
		return emag_all;
		}

		/* ---------------------------------------------------------------------- */

		void FixPrecessionSpin::min_post_force(int vflag)
		{
		post_force(vflag);
		}

+3 −2

Original line number	Diff line number	Diff line
		@@ -33,8 +33,9 @@ class FixPrecessionSpin : public Fix {
		int setmask();
		void init();
		void setup(int);
		virtual void post_force(int);
		virtual void post_force_respa(int, int, int);
		void post_force(int);
		void post_force_respa(int, int, int);
		void min_post_force(int);
		double compute_scalar();

		int zeeman_flag, aniso_flag;