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more consistent conversions

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This commit is contained in:
Axel Kohlmeyer
2024-09-09 21:47:30 -04:00
parent 29bd3fc11b
commit 50d0eace23
1 changed files with 4 additions and 4 deletions
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8
src/EXTRA-PAIR/pair_coul_ctip.cpp
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@ -116,17 +116,17 @@ void PairCoulCTIP::compute(int eflag, int vflag)
for (elt2 = 0; elt2 < nelements; elt2++) {
shield[elt1][elt2] = sqrt(params[elt1].gamma * params[elt2].gamma);
shieldcu[elt1][elt2] = shield[elt1][elt2] * shield[elt1][elt2] * shield[elt1][elt2];
reffc[elt1][elt2] = cbrt(cut_coulcu + 1 / shieldcu[elt1][elt2]);
reffc[elt1][elt2] = std::cbrt(cut_coulcu + 1.0 / shieldcu[elt1][elt2]);
reffcsq[elt1][elt2] = reffc[elt1][elt2] * reffc[elt1][elt2];
reffc4[elt1][elt2] = reffcsq[elt1][elt2] * reffcsq[elt1][elt2];
reffc7[elt1][elt2] = reffc4[elt1][elt2] * reffcsq[elt1][elt2] * reffc[elt1][elt2];
s2d_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coulcu +
4.0 * alpha / MY_PIS * erfcd_cut / cut_coulsq + 4.0 * alphacu / MY_PIS * erfcd_cut -
2 / cut_coulcu + 4 * cut_coul4 / reffc7[elt1][elt2] - 2 * cut_coul / reffc4[elt1][elt2];
2.0 / cut_coulcu + 4.0 * cut_coul4 / reffc7[elt1][elt2] - 2.0 * cut_coul / reffc4[elt1][elt2];
f_shift[elt1][elt2] = erfcc_cut / cut_coulsq + 2.0 * alpha / MY_PIS * erfcd_cut / cut_coul -
1 / cut_coulsq + cut_coulsq / reffc4[elt1][elt2];
1.0 / cut_coulsq + cut_coulsq / reffc4[elt1][elt2];
e_shift[elt1][elt2] = 2.0 * erfcc_cut / cut_coul + 2.0 * alpha / MY_PIS * erfcd_cut -
2 / cut_coul + 1 / reffc[elt1][elt2] + cut_coulcu / reffc4[elt1][elt2] +
2.0 / cut_coul + 1.0 / reffc[elt1][elt2] + cut_coulcu / reffc4[elt1][elt2] +
s2d_shift[elt1][elt2] * cut_coulsq * 0.5;
self_factor[elt1][elt2] = -(e_shift[elt1][elt2] * 0.5 + alpha / MY_PIS) * qqrd2e;
}