restored regular langevin functionality (f2068ece) · Commits · 郑智淋 / lammps

src/fix_langevin.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -680,7 +680,7 @@ void FixLangevin::post_force_templated()
		if (Tp_TSTYLEATOM) tsqrt = sqrt(tforce[i]);
		if (Tp_RMASS) {
		gamma1 = -rmass[i] / t_period / ftm2v;
		if (gjfflag)
		if (Tp_GJF)
		gamma2 = sqrt(rmass[i]) * sqrt(2.0 * boltz / t_period / dt / mvv2e) / ftm2v;
		else
		gamma2 = sqrt(rmass[i]) * sqrt(24.0 * boltz / t_period / dt / mvv2e) / ftm2v;
		@@ -691,14 +691,14 @@ void FixLangevin::post_force_templated()
		gamma2 = gfactor2[type[i]] * tsqrt;
		}

		if (gjfflag) {
		if (Tp_GJF) {
		fran[0] = gamma2 * random->gaussian();
		fran[1] = gamma2 * random->gaussian();
		fran[2] = gamma2 * random->gaussian();
		} else {
		fran[0] = gamma2 * random->uniform();
		fran[1] = gamma2 * random->uniform();
		fran[2] = gamma2 * random->uniform();
		fran[0] = gamma2 * (random->uniform()-0.5);
		fran[1] = gamma2 * (random->uniform()-0.5);
		fran[2] = gamma2 * (random->uniform()-0.5);
		}

		if (Tp_BIAS) {
		@@ -766,7 +766,7 @@ void FixLangevin::post_force_templated()
		}

		if (Tp_ZERO) {
		if (!gjfflag){
		if (!Tp_GJF){
		fsum[0] += fran[0];
		fsum[1] += fran[1];
		fsum[2] += fran[2];