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6 changes: 4 additions & 2 deletions source/lib/src/cuda/prod_env_mat.cu
Original file line number Diff line number Diff line change
Expand Up @@ -7,6 +7,8 @@

__device__ inline double _sqrt(double x) {return sqrt(x);}
__device__ inline float _sqrt(float x) {return sqrtf(x);}
__device__ inline double _rsqrt(double x) {return rsqrt(x);}
__device__ inline float _rsqrt(float x) {return rsqrtf(x);}

// common part of prod_env_mat
template <
Expand Down Expand Up @@ -408,7 +410,7 @@ __global__ void compute_env_mat_a(
}
// const FPTYPE * rr = &row_rij[ii * 3];
FPTYPE nr2 = dev_dot(rr, rr);
FPTYPE inr = (FPTYPE)1./_sqrt(nr2);
FPTYPE inr = _rsqrt(nr2);
FPTYPE nr = nr2 * inr;
FPTYPE inr2 = inr * inr;
FPTYPE inr4 = inr2 * inr2;
Expand Down Expand Up @@ -494,7 +496,7 @@ __global__ void compute_env_mat_r(
}
// const FPTYPE * rr = &row_rij[ii * 3];
FPTYPE nr2 = dev_dot(rr, rr);
FPTYPE inr = (FPTYPE)1./_sqrt(nr2);
FPTYPE inr = _rsqrt(nr2);
FPTYPE nr = nr2 * inr;
FPTYPE inr2 = inr * inr;
FPTYPE inr4 = inr2 * inr2;
Expand Down
6 changes: 4 additions & 2 deletions source/lib/src/rocm/prod_env_mat.hip.cu
Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,8 @@

__device__ inline double _sqrt(double x) {return sqrt(x);}
__device__ inline float _sqrt(float x) {return sqrtf(x);}
__device__ inline double _rsqrt(double x) {return rsqrt(x);}
__device__ inline float _rsqrt(float x) {return rsqrtf(x);}

// common part of prod_env_mat
template <
Expand Down Expand Up @@ -406,7 +408,7 @@ __global__ void compute_env_mat_a(
}
// const FPTYPE * rr = &row_rij[ii * 3];
FPTYPE nr2 = dev_dot(rr, rr);
FPTYPE inr = (FPTYPE)1./_sqrt(nr2);
FPTYPE inr = _rsqrt(nr2);
FPTYPE nr = nr2 * inr;
FPTYPE inr2 = inr * inr;
FPTYPE inr4 = inr2 * inr2;
Expand Down Expand Up @@ -492,7 +494,7 @@ __global__ void compute_env_mat_r(
}
// const FPTYPE * rr = &row_rij[ii * 3];
FPTYPE nr2 = dev_dot(rr, rr);
FPTYPE inr = (FPTYPE)1./_sqrt(nr2);
FPTYPE inr = _rsqrt(nr2);
FPTYPE nr = nr2 * inr;
FPTYPE inr2 = inr * inr;
FPTYPE inr4 = inr2 * inr2;
Expand Down