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core: Remove unused code
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jngrad committed Apr 25, 2024
1 parent bd08dbb commit 7cced5b
Showing 1 changed file with 0 additions and 176 deletions.
176 changes: 0 additions & 176 deletions src/core/electrostatics/p3m_gpu_error_cuda.cu
Original file line number Diff line number Diff line change
Expand Up @@ -120,182 +120,6 @@ __global__ void p3m_k_space_error_gpu_kernel_ik(int3 mesh, double3 meshi,
}
}

__global__ void p3m_k_space_error_gpu_kernel_ad(const int3 mesh,
const double3 meshi, int cao,
double alpha_L, double *he_q) {
auto const nx =
-mesh.x / 2 + static_cast<int>(blockDim.x * blockIdx.x + threadIdx.x);
auto const ny =
-mesh.y / 2 + static_cast<int>(blockDim.y * blockIdx.y + threadIdx.y);
auto const nz =
-mesh.z / 2 + static_cast<int>(blockDim.z * blockIdx.z + threadIdx.z);

if ((nx >= mesh.x / 2) || (ny >= mesh.y / 2) || (nz >= mesh.z / 2))
return;

int lind = ((nx + mesh.x / 2) * mesh.y * mesh.z + (ny + mesh.y / 2) * mesh.z +
(nz + mesh.z / 2));

auto const alpha_L_i = 1. / alpha_L;
double alias1, alias2, alias3, alias4;
alias1 = alias2 = alias3 = alias4 = 0;

if ((nx != 0) || (ny != 0) || (nz != 0)) {
for (int mx = -1; mx <= 1; mx++) {
auto const nmx = static_cast<double>(nx + mx * mesh.x);
for (int my = -1; my <= 1; my++) {
auto const nmy = static_cast<double>(ny + my * mesh.y);
for (int mz = -1; mz <= 1; mz++) {
auto const nmz = static_cast<double>(nz + mz * mesh.z);

auto const n2 = static_cast<double>(sqr(nmx) + sqr(nmy) + sqr(nmz));
auto const ex = exp(-sqr(Utils::pi() * alpha_L_i) * n2);
auto const ex2 = sqr(ex);
auto const U2 =
pow(Utils::sinc(meshi.x * nmx) * Utils::sinc(meshi.y * nmy) *
Utils::sinc(meshi.z * nmz),
2.0 * cao);

alias1 += ex2 / n2;
alias2 += U2 * ex;
alias3 += U2 * n2;
alias4 += U2;
}
}
}

if ((alias3 == 0.0) || (alias4 == 0.0))
he_q[lind] = 0;
else
he_q[lind] = alias1 - (alias2 * alias2) / (alias3 * alias4);

} else {
he_q[lind] = 0;
}
}

__global__ void p3m_k_space_error_gpu_kernel_ik_i(const int3 mesh,
const double3 meshi, int cao,
double alpha_L,
double *he_q) {

auto const nx =
-mesh.x / 2 + static_cast<int>(blockDim.x * blockIdx.x + threadIdx.x);
auto const ny =
-mesh.y / 2 + static_cast<int>(blockDim.y * blockIdx.y + threadIdx.y);
auto const nz =
-mesh.z / 2 + static_cast<int>(blockDim.z * blockIdx.z + threadIdx.z);

if ((nx >= mesh.x / 2) || (ny >= mesh.y / 2) || (nz >= mesh.z / 2))
return;

int lind = ((nx + mesh.x / 2) * mesh.y * mesh.z + (ny + mesh.y / 2) * mesh.z +
(nz + mesh.z / 2));

auto const alpha_L_i = 1. / alpha_L;
double alias1, alias2, alias3, alias4;
alias1 = alias2 = alias3 = alias4 = 0;

if ((nx != 0) || (ny != 0) || (nz != 0)) {
for (int mx = -1; mx <= 1; mx++) {
auto const nmx = static_cast<double>(nx + mx * mesh.x);
for (int my = -1; my <= 1; my++) {
auto const nmy = static_cast<double>(ny + my * mesh.y);
for (int mz = -1; mz <= 1; mz++) {
auto const nmz = static_cast<double>(nz + mz * mesh.z);

auto const n2 = static_cast<double>(sqr(nmx) + sqr(nmy) + sqr(nmz));
auto const ex = exp(-sqr(Utils::pi() * alpha_L_i) * n2);
auto const ex2 = sqr(ex);
auto const U2 =
pow(Utils::sinc(meshi.x * nmx) * Utils::sinc(meshi.y * nmy) *
Utils::sinc(meshi.z * nmz),
2.0 * cao);

alias1 += ex2 / n2;
alias2 += U2 * ex * (nx * nmx + ny * nmy + nz * nmz) / n2;
alias3 += U2;

if (((mx + my + mz) % 2) == 0) { // consider only even terms!
alias4 += U2;
} else {
alias4 -= U2;
}
}
}
}

he_q[lind] =
alias1 - (alias2 * alias2) / (0.5 * (nx * nx + ny * ny + nz * nz) *
(alias3 * alias3 + alias4 * alias4));

} else {
he_q[lind] = 0;
}
}

__global__ void p3m_k_space_error_gpu_kernel_ad_i(const int3 mesh,
const double3 meshi, int cao,
double alpha_L,
double *he_q) {

auto const nx =
-mesh.x / 2 + static_cast<int>(blockDim.x * blockIdx.x + threadIdx.x);
auto const ny =
-mesh.y / 2 + static_cast<int>(blockDim.y * blockIdx.y + threadIdx.y);
auto const nz =
-mesh.z / 2 + static_cast<int>(blockDim.z * blockIdx.z + threadIdx.z);

if ((nx >= mesh.x / 2) || (ny >= mesh.y / 2) || (nz >= mesh.z / 2))
return;

int lind = ((nx + mesh.x / 2) * mesh.y * mesh.z + (ny + mesh.y / 2) * mesh.z +
(nz + mesh.z / 2));

auto const alpha_L_i = 1. / alpha_L;
double alias1, alias2, alias3, alias4, alias5, alias6;
alias1 = alias2 = alias3 = alias4 = alias5 = alias6 = 0;

if ((nx != 0) && (ny != 0) && (nz != 0)) {
for (int mx = -1; mx <= 1; mx++) {
auto const nmx = static_cast<double>(nx + mx * mesh.x);
for (int my = -1; my <= 1; my++) {
auto const nmy = static_cast<double>(ny + my * mesh.y);
for (int mz = -1; mz <= 1; mz++) {
auto const nmz = static_cast<double>(nz + mz * mesh.z);

auto const n2 = sqr(nmx) + sqr(nmy) + sqr(nmz);
auto const ex = exp(-sqr(Utils::pi() * alpha_L_i) * n2);
auto const ex2 = sqr(ex);
auto const U2 =
pow(Utils::sinc(meshi.x * nmx) * Utils::sinc(meshi.y * nmy) *
Utils::sinc(meshi.z * nmz),
2.0 * cao);

alias1 += ex2 / n2;
alias2 += U2 * ex;
alias3 += U2 * n2;
alias4 += U2;

if (((mx + my + mz) % 2) == 0) { // even term
alias5 += U2 * n2;
alias6 += U2;
} else { // odd term: minus sign!
alias5 -= U2 * n2;
alias6 -= U2;
}
}
}
}

he_q[lind] =
(alias1 - sqr(alias2) / (0.5 * (alias3 * alias4 + alias5 * alias6)));

} else {
he_q[lind] = 0;
}
}

double p3m_k_space_error_gpu(double prefactor, const int *mesh, int cao,
int npart, double sum_q2, double alpha_L,
const double *box) {
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