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apply powint() in a few more cases

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This commit is contained in:
Axel Kohlmeyer
2022-07-31 18:35:04 -04:00
parent 00cd92954c
commit acadc299a7
1 changed files with 8 additions and 10 deletions
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18
src/MANYBODY/pair_airebo.cpp
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@ -318,10 +318,10 @@ double PairAIREBO::init_one(int i, int j)
} else {
lj1[ii][jj] = 48.0 * epsilon[ii][jj] * pow(sigma[ii][jj],12.0);
lj2[ii][jj] = 24.0 * epsilon[ii][jj] * pow(sigma[ii][jj],6.0);
lj3[ii][jj] = 4.0 * epsilon[ii][jj] * pow(sigma[ii][jj],12.0);
lj4[ii][jj] = 4.0 * epsilon[ii][jj] * pow(sigma[ii][jj],6.0);
lj1[ii][jj] = 48.0 * epsilon[ii][jj] * powint(sigma[ii][jj],12);
lj2[ii][jj] = 24.0 * epsilon[ii][jj] * powint(sigma[ii][jj],6);
lj3[ii][jj] = 4.0 * epsilon[ii][jj] * powint(sigma[ii][jj],12);
lj4[ii][jj] = 4.0 * epsilon[ii][jj] * powint(sigma[ii][jj],6);
}
cutghost[j][i] = cutghost[i][j];
@ -4038,8 +4038,7 @@ def output_matrix(n, k, A):
tricubic spline coefficient calculation
------------------------------------------------------------------------- */
void PairAIREBO::Sptricubic_patch_adjust(double * dl, double wid, double lo,
char dir) {
void PairAIREBO::Sptricubic_patch_adjust(double *dl, double wid, double lo, char dir) {
int rowOuterL = 16, rowInnerL = 1, colL = 4;
if (dir == 'R') {
rowOuterL = 4;
@ -4057,7 +4056,7 @@ void PairAIREBO::Sptricubic_patch_adjust(double * dl, double wid, double lo,
double acc = 0;
for (int k = col; k < 4; k++) {
acc += dl[rowOuterL * rowOuter + rowInnerL * rowInner + colL * k]
* pow(wid, -k) * pow(-lo, k - col) * binomial[k] / binomial[col]
* powint(wid, -k) * powint(-lo, k - col) * binomial[k] / binomial[col]
/ binomial[k - col];
}
dl[rowOuterL * rowOuter + rowInnerL * rowInner + colL * col] = acc;
@ -4162,8 +4161,7 @@ void PairAIREBO::Sptricubic_patch_coeffs(
bicubic spline coefficient calculation
------------------------------------------------------------------------- */
void PairAIREBO::Spbicubic_patch_adjust(double * dl, double wid, double lo,
char dir) {
void PairAIREBO::Spbicubic_patch_adjust(double *dl, double wid, double lo, char dir) {
int rowL = dir == 'R' ? 1 : 4;
int colL = dir == 'L' ? 1 : 4;
double binomial[5] = {1, 1, 2, 6};
@ -4171,7 +4169,7 @@ void PairAIREBO::Spbicubic_patch_adjust(double * dl, double wid, double lo,
for (int col = 0; col < 4; col++) {
double acc = 0;
for (int k = col; k < 4; k++) {
acc += dl[rowL * row + colL * k] * pow(wid, -k) * pow(-lo, k - col)
acc += dl[rowL * row + colL * k] * powint(wid, -k) * powint(-lo, k - col)
* binomial[k] / binomial[col] / binomial[k - col];
}
dl[rowL * row + colL * col] = acc;