(bf790365) · Commits · 郑智淋 / lammps

src/compute_pressure.cpp

+6 −6

Original line number	Diff line number	Diff line
		@@ -134,12 +134,12 @@ double ComputePressure::compute_scalar()
		{
		if (dimension == 3) {
		inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
		virial_compute(3);
		virial_compute(3,3);
		scalar = (temperature->dof * boltz * temperature->scalar +
		virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p;
		} else {
		inv_volume = 1.0 / (domain->xprd * domain->yprd);
		virial_compute(2);
		virial_compute(2,2);
		scalar = (temperature->dof * boltz * temperature->scalar +
		virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p;
		}
		@@ -156,13 +156,13 @@ void ComputePressure::compute_vector()
		{
		if (dimension == 3) {
		inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
		virial_compute(6);
		virial_compute(6,3);
		double *ke_tensor = temperature->vector;
		for (int i = 0; i < 6; i++)
		vector[i] = (ke_tensor[i] + virial[i]) * inv_volume * nktv2p;
		} else {
		inv_volume = 1.0 / (domain->xprd * domain->yprd);
		virial_compute(4);
		virial_compute(4,2);
		double *ke_tensor = temperature->vector;
		vector[0] = (ke_tensor[0] + virial[0]) * inv_volume * nktv2p;
		vector[1] = (ke_tensor[1] + virial[1]) * inv_volume * nktv2p;
		@@ -172,7 +172,7 @@ void ComputePressure::compute_vector()

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

		void ComputePressure::virial_compute(int n)
		void ComputePressure::virial_compute(int n, int ndiag)
		{
		int i,j;
		double v[6],*vcomponent;
		@@ -199,5 +199,5 @@ void ComputePressure::virial_compute(int n)
		// LJ long-range tail correction

		if (force->pair && force->pair->tail_flag)
		for (i = 0; i < n; i++) virial[i] += force->pair->ptail * inv_volume;
		for (i = 0; i < ndiag; i++) virial[i] += force->pair->ptail * inv_volume;
		}

src/compute_pressure.h

+1 −1

Original line number	Diff line number	Diff line
		@@ -35,7 +35,7 @@ class ComputePressure : public Compute {
		Compute *temperature;
		double virial[6];

		void virial_compute(int);
		void virial_compute(int, int);
		};

		}

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