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Merge pull request #2015 from jvita/fix-spline-meam-binning 

Fix spline meam binning
This commit is contained in:
Axel Kohlmeyer 2020-04-30 20:55:49 -04:00 committed by GitHub
parent 6913e3a6a4 ac45befbb6
commit d382db1c76
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GPG Key ID: 4AEE18F83AFDEB23
4 changed files with 10 additions and 4 deletions
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2
src/USER-MISC/pair_meam_spline.cpp
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@ -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];

5
src/USER-MISC/pair_meam_spline.h
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@ -142,7 +142,7 @@ protected:
((a*a*a - a) * Y2[klo] + (b*b*b - 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;
@ -186,7 +186,7 @@ protected:
(b*b*b - 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
src/USER-MISC/pair_meam_sw_spline.cpp
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@ -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];

5
src/USER-MISC/pair_meam_sw_spline.h
View File

@ -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] + ((a*a*a - a) * Y2[klo] + (b*b*b - 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.
};