Merge pull request #2015 from jvita/fix-spline-meam-binning (d382db1c) · Commits · 郑智淋 / lammps

src/USER-MISC/pair_meam_spline.cpp

+2 −0

Original line number	Diff line number	Diff line
		@@ -717,6 +717,7 @@ void PairMEAMSpline::SplineFunction::prepareSpline(Error* error)
		Y2[i] /= h*6.0;
		#endif
		}
		inv_h = (1/h);
		xmax_shifted = xmax - xmin;
		}

		@@ -732,6 +733,7 @@ void PairMEAMSpline::SplineFunction::communicate(MPI_Comm& world, int me)
		MPI_Bcast(&isGridSpline, 1, MPI_INT, 0, world);
		MPI_Bcast(&h, 1, MPI_DOUBLE, 0, world);
		MPI_Bcast(&hsq, 1, MPI_DOUBLE, 0, world);
		MPI_Bcast(&inv_h, 1, MPI_DOUBLE, 0, world);
		if(me != 0) {
		X = new double[N];
		Xs = new double[N];

+3 −2

Original line number	Diff line number	Diff line
		@@ -142,7 +142,7 @@ protected:
		((aaa - a) * Y2[klo] + (bbb - b) * Y2[khi])(hh)/6.0;
		#else
		// For a spline with regular grid, we directly calculate the interval X is in.
		int klo = (int)(x / h);
		int klo = (int)(x*inv_h);
		int khi = klo + 1;
		double a = Xs[khi] - x;
		double b = h - a;
		@@ -186,7 +186,7 @@ protected:
		(bbb - b) * Y2[khi]) * (h*h) / 6.0;
		#else
		// For a spline with regular grid, we directly calculate the interval X is in.
		int klo = (int)(x / h);
		int klo = (int)(x*inv_h);
		int khi = klo + 1;
		double a = Xs[khi] - x;
		double b = h - a;
		@@ -224,6 +224,7 @@ protected:
		int isGridSpline;// Indicates that all spline knots are on a regular grid.
		double h; // The distance between knots if this is a grid spline with equidistant knots.
		double hsq; // The squared distance between knots if this is a grid spline with equidistant knots.
		double inv_h; // (1/h), used to avoid numerical errors in binnning for grid spline with equidistant knots.
		double xmax_shifted; // The end of the spline interval after it has been shifted to begin at X=0.
		};

+2 −0

Original line number	Diff line number	Diff line
		@@ -674,6 +674,7 @@ void PairMEAMSWSpline::SplineFunction::prepareSpline(Error* error)
		Y2[i] /= h*6.0;
		#endif
		}
		inv_h = 1/h;
		xmax_shifted = xmax - xmin;
		}

		@@ -689,6 +690,7 @@ void PairMEAMSWSpline::SplineFunction::communicate(MPI_Comm& world, int me)
		MPI_Bcast(&isGridSpline, 1, MPI_INT, 0, world);
		MPI_Bcast(&h, 1, MPI_DOUBLE, 0, world);
		MPI_Bcast(&hsq, 1, MPI_DOUBLE, 0, world);
		MPI_Bcast(&inv_h, 1, MPI_DOUBLE, 0, world);
		if(me != 0) {
		X = new double[N];
		Xs = new double[N];

+3 −2

Original line number	Diff line number	Diff line
		@@ -130,7 +130,7 @@ protected:
		#else
		// For a spline with grid points, we can directly calculate the interval X is in.
		//
		int klo = (int)(x / h);
		int klo = (int)(x*inv_h);
		if ( klo > N - 2 ) klo = N - 2;
		int khi = klo + 1;
		double a = Xs[khi] - x;
		@@ -170,7 +170,7 @@ protected:
		return a * Y[klo] + b * Y[khi] + ((aaa - a) * Y2[klo] + (bbb - b) * Y2[khi]) * (h*h) / 6.0;
		#else
		// For a spline with grid points, we can directly calculate the interval X is in.
		int klo = (int)(x / h);
		int klo = (int)(x*inv_h);
		if ( klo > N - 2 ) klo = N - 2;
		int khi = klo + 1;
		double a = Xs[khi] - x;
		@@ -207,6 +207,7 @@ protected:
		int isGridSpline; // Indicates that all spline knots are on a regular grid.
		double h; // The distance between knots if this is a grid spline with equidistant knots.
		double hsq; // The squared distance between knots if this is a grid spline with equidistant knots.
		double inv_h; // (1/h), used to avoid numerical errors in binnning for grid spline with equidistant knots.
		double xmax_shifted; // The end of the spline interval after it has been shifted to begin at X=0.
		};