Skip to content

GitLab

Commit 19c1797e authored by Matthieu Schaller's avatar Matthieu Schaller
Browse files

Added Ewald correction calculation for the potential.

parent daee03ca
Hide whitespace changes
Inline Side-by-side
src/gravity.c
View file @ 19c1797e
......@@ -54,6 +54,7 @@ struct exact_force_data {
static float fewald_x[Newald + 1][Newald + 1][Newald + 1];
static float fewald_y[Newald + 1][Newald + 1][Newald + 1];
static float fewald_z[Newald + 1][Newald + 1][Newald + 1];
static float potewald[Newald + 1][Newald + 1][Newald + 1];
/* Factor used to normalize the access to the Ewald table */
float ewald_fac;
......@@ -83,6 +84,8 @@ void gravity_exact_force_ewald_init(double boxSize) {
const float factor_exp1 = 2.f * alpha / sqrt(M_PI);
const float factor_exp2 = -M_PI * M_PI / alpha2;
const float factor_sin = 2.f * M_PI;
const float factor_cos = 2.f * M_PI;
const float factor_pot = M_PI / alpha2;
const float boxSize_inv2 = 1.f / (boxSize * boxSize);
/* Ewald factor to access the table */
......@@ -92,6 +95,9 @@ void gravity_exact_force_ewald_init(double boxSize) {
bzero(fewald_x, (Newald + 1) * (Newald + 1) * (Newald + 1) * sizeof(float));
bzero(fewald_y, (Newald + 1) * (Newald + 1) * (Newald + 1) * sizeof(float));
bzero(fewald_z, (Newald + 1) * (Newald + 1) * (Newald + 1) * sizeof(float));
bzero(potewald, (Newald + 1) * (Newald + 1) * (Newald + 1) * sizeof(float));
potewald[0][0][0] = 2.8372975f;
/* Compute the values in one of the octants */
for (int i = 0; i <= Newald; ++i) {
......@@ -114,6 +120,7 @@ void gravity_exact_force_ewald_init(double boxSize) {
float f_x = r_x * r_inv3;
float f_y = r_y * r_inv3;
float f_z = r_z * r_inv3;
float pot = r_inv + factor_pot;
for (int n_i = -4; n_i <= 4; ++n_i) {
for (int n_j = -4; n_j <= 4; ++n_j) {
......@@ -130,15 +137,17 @@ void gravity_exact_force_ewald_init(double boxSize) {
const float r_tilde_inv3 =
r_tilde_inv * r_tilde_inv * r_tilde_inv;
const float val =
erfcf(alpha * r_tilde) +
factor_exp1 * r_tilde * expf(-alpha2 * r_tilde2);
const float val_pot = erfcf(alpha * r_tilde);
const float val_f =
val_pot + factor_exp1 * r_tilde * expf(-alpha2 * r_tilde2);
/* First correction term */
const float f = val * r_tilde_inv3;
const float f = val_f * r_tilde_inv3;
f_x -= f * d_x;
f_y -= f * d_y;
f_z -= f * d_z;
pot -= val_pot * r_tilde_inv;
}
}
}
......@@ -149,16 +158,23 @@ void gravity_exact_force_ewald_init(double boxSize) {
const float h2 = h_i * h_i + h_j * h_j + h_k * h_k;
if (h2 == 0.f) continue;
const float h2_inv = 1.f / (h2 + FLT_MIN);
const float h_dot_x = h_i * r_x + h_j * r_y + h_k * r_z;
const float val = 2.f * h2_inv * expf(h2 * factor_exp2) *
sinf(factor_sin * h_dot_x);
const float common = h2_inv * expf(h2 * factor_exp2);
const float val_pot =
(float)M_1_PI * common * cosf(factor_cos * h_dot_x);
const float val_f = 2.f * common * sinf(factor_sin * h_dot_x);
/* Second correction term */
f_x -= val * h_i;
f_y -= val * h_j;
f_z -= val * h_k;
f_x -= val_f * h_i;
f_y -= val_f * h_j;
f_z -= val_f * h_k;
pot -= val_pot;
}
}
}
......@@ -167,6 +183,7 @@ void gravity_exact_force_ewald_init(double boxSize) {
fewald_x[i][j][k] = f_x;
fewald_y[i][j][k] = f_y;
fewald_z[i][j][k] = f_z;
potewald[i][j][k] = pot;
}
}
}
......@@ -196,6 +213,11 @@ void gravity_exact_force_ewald_init(double boxSize) {
H5Dwrite(h_data, H5T_NATIVE_FLOAT, h_space, H5S_ALL, H5P_DEFAULT,
&(fewald_z[0][0][0]));
H5Dclose(h_data);
h_data = H5Dcreate(h_file, "Ewald_pot", H5T_NATIVE_FLOAT, h_space,
H5P_DEFAULT, H5P_DEFAULT, H5P_DEFAULT);
H5Dwrite(h_data, H5T_NATIVE_FLOAT, h_space, H5S_ALL, H5P_DEFAULT,
&(potewald[0][0][0]));
H5Dclose(h_data);
H5Sclose(h_space);
H5Fclose(h_file);
#endif
......@@ -207,6 +229,7 @@ void gravity_exact_force_ewald_init(double boxSize) {
fewald_x[i][j][k] *= boxSize_inv2;
fewald_y[i][j][k] *= boxSize_inv2;
fewald_z[i][j][k] *= boxSize_inv2;
potewald[i][j][k] *= boxSize_inv2;
}
}
}
......@@ -229,11 +252,12 @@ void gravity_exact_force_ewald_init(double boxSize) {
* @param rx x-coordinate of distance vector.
* @param ry y-coordinate of distance vector.
* @param rz z-coordinate of distance vector.
* @param corr (return) The Ewald correction.
* @param corr_f (return) The Ewald correction for the force.
* @param corr_p (return) The Ewald correction for the potential.
*/
__attribute__((always_inline)) INLINE static void
gravity_exact_force_ewald_evaluate(double rx, double ry, double rz,
double corr[3]) {
double corr_f[3], double *corr_p) {
const double s_x = (rx < 0.) ? 1. : -1.;
const double s_y = (ry < 0.) ? 1. : -1.;
......@@ -258,40 +282,51 @@ gravity_exact_force_ewald_evaluate(double rx, double ry, double rz,
const double tz = 1. - dz;
/* Interpolation in X */
corr[0] = 0.;
corr[0] += fewald_x[i + 0][j + 0][k + 0] * tx * ty * tz;
corr[0] += fewald_x[i + 0][j + 0][k + 1] * tx * ty * dz;
corr[0] += fewald_x[i + 0][j + 1][k + 0] * tx * dy * tz;
corr[0] += fewald_x[i + 0][j + 1][k + 1] * tx * dy * dz;
corr[0] += fewald_x[i + 1][j + 0][k + 0] * dx * ty * tz;
corr[0] += fewald_x[i + 1][j + 0][k + 1] * dx * ty * dz;
corr[0] += fewald_x[i + 1][j + 1][k + 0] * dx * dy * tz;
corr[0] += fewald_x[i + 1][j + 1][k + 1] * dx * dy * dz;
corr[0] *= s_x;
corr_f[0] = 0.;
corr_f[0] += fewald_x[i + 0][j + 0][k + 0] * tx * ty * tz;
corr_f[0] += fewald_x[i + 0][j + 0][k + 1] * tx * ty * dz;
corr_f[0] += fewald_x[i + 0][j + 1][k + 0] * tx * dy * tz;
corr_f[0] += fewald_x[i + 0][j + 1][k + 1] * tx * dy * dz;
corr_f[0] += fewald_x[i + 1][j + 0][k + 0] * dx * ty * tz;
corr_f[0] += fewald_x[i + 1][j + 0][k + 1] * dx * ty * dz;
corr_f[0] += fewald_x[i + 1][j + 1][k + 0] * dx * dy * tz;
corr_f[0] += fewald_x[i + 1][j + 1][k + 1] * dx * dy * dz;
corr_f[0] *= s_x;
/* Interpolation in Y */
corr[1] = 0.;
corr[1] += fewald_y[i + 0][j + 0][k + 0] * tx * ty * tz;
corr[1] += fewald_y[i + 0][j + 0][k + 1] * tx * ty * dz;
corr[1] += fewald_y[i + 0][j + 1][k + 0] * tx * dy * tz;
corr[1] += fewald_y[i + 0][j + 1][k + 1] * tx * dy * dz;
corr[1] += fewald_y[i + 1][j + 0][k + 0] * dx * ty * tz;
corr[1] += fewald_y[i + 1][j + 0][k + 1] * dx * ty * dz;
corr[1] += fewald_y[i + 1][j + 1][k + 0] * dx * dy * tz;
corr[1] += fewald_y[i + 1][j + 1][k + 1] * dx * dy * dz;
corr[1] *= s_y;
corr_f[1] = 0.;
corr_f[1] += fewald_y[i + 0][j + 0][k + 0] * tx * ty * tz;
corr_f[1] += fewald_y[i + 0][j + 0][k + 1] * tx * ty * dz;
corr_f[1] += fewald_y[i + 0][j + 1][k + 0] * tx * dy * tz;
corr_f[1] += fewald_y[i + 0][j + 1][k + 1] * tx * dy * dz;
corr_f[1] += fewald_y[i + 1][j + 0][k + 0] * dx * ty * tz;
corr_f[1] += fewald_y[i + 1][j + 0][k + 1] * dx * ty * dz;
corr_f[1] += fewald_y[i + 1][j + 1][k + 0] * dx * dy * tz;
corr_f[1] += fewald_y[i + 1][j + 1][k + 1] * dx * dy * dz;
corr_f[1] *= s_y;
/* Interpolation in Z */
corr[2] = 0.;
corr[2] += fewald_z[i + 0][j + 0][k + 0] * tx * ty * tz;
corr[2] += fewald_z[i + 0][j + 0][k + 1] * tx * ty * dz;
corr[2] += fewald_z[i + 0][j + 1][k + 0] * tx * dy * tz;
corr[2] += fewald_z[i + 0][j + 1][k + 1] * tx * dy * dz;
corr[2] += fewald_z[i + 1][j + 0][k + 0] * dx * ty * tz;
corr[2] += fewald_z[i + 1][j + 0][k + 1] * dx * ty * dz;
corr[2] += fewald_z[i + 1][j + 1][k + 0] * dx * dy * tz;
corr[2] += fewald_z[i + 1][j + 1][k + 1] * dx * dy * dz;
corr[2] *= s_z;
corr_f[2] = 0.;
corr_f[2] += fewald_z[i + 0][j + 0][k + 0] * tx * ty * tz;
corr_f[2] += fewald_z[i + 0][j + 0][k + 1] * tx * ty * dz;
corr_f[2] += fewald_z[i + 0][j + 1][k + 0] * tx * dy * tz;
corr_f[2] += fewald_z[i + 0][j + 1][k + 1] * tx * dy * dz;
corr_f[2] += fewald_z[i + 1][j + 0][k + 0] * dx * ty * tz;
corr_f[2] += fewald_z[i + 1][j + 0][k + 1] * dx * ty * dz;
corr_f[2] += fewald_z[i + 1][j + 1][k + 0] * dx * dy * tz;
corr_f[2] += fewald_z[i + 1][j + 1][k + 1] * dx * dy * dz;
corr_f[2] *= s_z;
/* Interpolation for potential */
*corr_p = 0.;
*corr_p += potewald[i + 0][j + 0][k + 0] * tx * ty * tz;
*corr_p += potewald[i + 0][j + 0][k + 1] * tx * ty * dz;
*corr_p += potewald[i + 0][j + 1][k + 0] * tx * dy * tz;
*corr_p += potewald[i + 0][j + 1][k + 1] * tx * dy * dz;
*corr_p += potewald[i + 1][j + 0][k + 0] * dx * ty * tz;
*corr_p += potewald[i + 1][j + 0][k + 1] * dx * ty * dz;
*corr_p += potewald[i + 1][j + 1][k + 0] * dx * dy * tz;
*corr_p += potewald[i + 1][j + 1][k + 1] * dx * dy * dz;
}
#endif
......@@ -438,12 +473,13 @@ void gravity_exact_force_compute_mapper(void *map_data, int nr_gparts,
/* Apply Ewald correction for periodic BC */
if (periodic && r > 1e-5 * hi) {
double corr[3];
gravity_exact_force_ewald_evaluate(dx, dy, dz, corr);
double corr_f[3], corr_pot;
gravity_exact_force_ewald_evaluate(dx, dy, dz, corr_f, &corr_pot);
a_grav[0] += mj * corr[0];
a_grav[1] += mj * corr[1];
a_grav[2] += mj * corr[2];
a_grav[0] += mj * corr_f[0];
a_grav[1] += mj * corr_f[1];
a_grav[2] += mj * corr_f[2];
pot += mj * corr_pot;
}
}
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment