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Saved some exp operations

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This commit is contained in:
Trung Nguyen
2023-12-11 21:26:12 -06:00
parent 93f8ada8dc
commit 669782cd5f
1 changed files with 6 additions and 4 deletions
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10
lib/gpu/lal_coul_slater_long.cu
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@ -103,7 +103,8 @@ __kernel void k_coul_slater_long(const __global numtyp4 *restrict x_,
_erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2; _erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
fetch(prefactor,j,q_tex); fetch(prefactor,j,q_tex);
numtyp rlamdainv = r * lamdainv; numtyp rlamdainv = r * lamdainv;
numtyp slater_term = ucl_exp(-(numtyp)2.0*rlamdainv)*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv);
numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv)));
force = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term); force = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term);
if (factor_coul > (numtyp)0) force -= factor_coul*prefactor*((numtyp)1.0-slater_term); if (factor_coul > (numtyp)0) force -= factor_coul*prefactor*((numtyp)1.0-slater_term);
force *= r2inv; force *= r2inv;
@ -113,7 +114,7 @@ __kernel void k_coul_slater_long(const __global numtyp4 *restrict x_,
f.z+=delz*force; f.z+=delz*force;
if (EVFLAG && eflag) { if (EVFLAG && eflag) {
numtyp e_slater = ((numtyp)1.0 + rlamdainv)*ucl_exp((numtyp)-2.0*rlamdainv); numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv;
numtyp e = prefactor*(_erfc-e_slater); numtyp e = prefactor*(_erfc-e_slater);
if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater);
e_coul += e; e_coul += e;
@ -213,7 +214,8 @@ __kernel void k_coul_slater_long_fast(const __global numtyp4 *restrict x_,
fetch(prefactor,j,q_tex); fetch(prefactor,j,q_tex);
prefactor *= qqrd2e * scale[mtype] * qtmp/r; prefactor *= qqrd2e * scale[mtype] * qtmp/r;
numtyp rlamdainv = r * lamdainv; numtyp rlamdainv = r * lamdainv;
numtyp slater_term = ucl_exp((numtyp)-2.0*rlamdainv)*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv))); numtyp exprlmdainv = ucl_exp((numtyp)-2.0*rlamdainv);
numtyp slater_term = exprlmdainv*((numtyp)1.0 + ((numtyp)2.0*rlamdainv*((numtyp)1.0+rlamdainv)));
force = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term); force = prefactor*(_erfc + EWALD_F*grij*expm2-slater_term);
if (factor_coul > (numtyp)0) force -= factor_coul*prefactor*((numtyp)1.0-slater_term); if (factor_coul > (numtyp)0) force -= factor_coul*prefactor*((numtyp)1.0-slater_term);
force *= r2inv; force *= r2inv;
@ -223,7 +225,7 @@ __kernel void k_coul_slater_long_fast(const __global numtyp4 *restrict x_,
f.z+=delz*force; f.z+=delz*force;
if (EVFLAG && eflag) { if (EVFLAG && eflag) {
numtyp e_slater = ((numtyp)1.0 + rlamdainv)*ucl_exp((numtyp)-2.0*rlamdainv); numtyp e_slater = ((numtyp)1.0 + rlamdainv)*exprlmdainv;
numtyp e = prefactor*(_erfc-e_slater); numtyp e = prefactor*(_erfc-e_slater);
if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater); if (factor_coul > (numtyp)0) e -= factor_coul*prefactor*((numtyp)1.0 - e_slater);
e_coul += e; e_coul += e;