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Improve style, replace pow(x) with faster square() and cube()

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This commit is contained in:
Sebastian Hütter
2018-03-16 16:23:16 +01:00
parent d9c6278844
commit ac97c2156f
3 changed files with 39 additions and 37 deletions
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12
src/USER-MEAMC/meam_force.cpp
View File

@ -351,12 +351,12 @@ MEAM::meam_force(int i, int eflag_either, int eflag_global, int eflag_atom, int
if (!iszero(tsq_ave[j][2]))
a3j = rhoa0i / tsq_ave[j][2];
dt1ds1 = a1i * (t1mj - t1i * pow(t1mj, 2));
dt1ds2 = a1j * (t1mi - t1j * pow(t1mi, 2));
dt2ds1 = a2i * (t2mj - t2i * pow(t2mj, 2));
dt2ds2 = a2j * (t2mi - t2j * pow(t2mi, 2));
dt3ds1 = a3i * (t3mj - t3i * pow(t3mj, 2));
dt3ds2 = a3j * (t3mi - t3j * pow(t3mi, 2));
dt1ds1 = a1i * (t1mj - t1i * MathSpecial::square(t1mj));
dt1ds2 = a1j * (t1mi - t1j * MathSpecial::square(t1mi));
dt2ds1 = a2i * (t2mj - t2i * MathSpecial::square(t2mj));
dt2ds2 = a2j * (t2mi - t2j * MathSpecial::square(t2mi));
dt3ds1 = a3i * (t3mj - t3i * MathSpecial::square(t3mj));
dt3ds2 = a3j * (t3mi - t3j * MathSpecial::square(t3mi));
} else if (this->ialloy == 2) {

6
src/USER-MEAMC/meam_funcs.cpp
View File

@ -162,11 +162,11 @@ MEAM::erose(const double r, const double re, const double alpha, const double Ec
a3 = repuls;
if (form == 1)
result = -Ec * (1 + astar + (-attrac + repuls / r) * pow(astar, 3)) * MathSpecial::fm_exp(-astar);
result = -Ec * (1 + astar + (-attrac + repuls / r) * MathSpecial::cube(astar)) * MathSpecial::fm_exp(-astar);
else if (form == 2)
result = -Ec * (1 + astar + a3 * pow(astar, 3)) * MathSpecial::fm_exp(-astar);
result = -Ec * (1 + astar + a3 * MathSpecial::cube(astar)) * MathSpecial::fm_exp(-astar);
else
result = -Ec * (1 + astar + a3 * pow(astar, 3) / (r / re)) * MathSpecial::fm_exp(-astar);
result = -Ec * (1 + astar + a3 * MathSpecial::cube(astar) / (r / re)) * MathSpecial::fm_exp(-astar);
}
return result;
}

58
src/USER-MEAMC/meam_setup_done.cpp
View File

@ -375,16 +375,20 @@ MEAM::phi_meam(double r, int a, int b)
if (this->lattce_meam[a][b] == C11) {
latta = this->lattce_meam[a][a];
if (latta == DIA) {
rhobar1 = pow(((Z12 / 2) * (rho02 + rho01)), 2) + t11av * pow((rho12 - rho11), 2) +
t21av / 6.0 * pow(rho22 + rho21, 2) + 121.0 / 40.0 * t31av * pow((rho32 - rho31), 2);
rhobar1 = MathSpecial::square((Z12 / 2) * (rho02 + rho01))
+ t11av * MathSpecial::square(rho12 - rho11)
+ t21av / 6.0 * MathSpecial::square(rho22 + rho21)
+ 121.0 / 40.0 * t31av * MathSpecial::square(rho32 - rho31);
rhobar1 = sqrt(rhobar1);
rhobar2 = pow(Z12 * rho01, 2) + 2.0 / 3.0 * t21av * pow(rho21, 2);
rhobar2 = MathSpecial::square(Z12 * rho01) + 2.0 / 3.0 * t21av * MathSpecial::square(rho21);
rhobar2 = sqrt(rhobar2);
} else {
rhobar2 = pow(((Z12 / 2) * (rho01 + rho02)), 2) + t12av * pow((rho11 - rho12), 2) +
t22av / 6.0 * pow(rho21 + rho22, 2) + 121.0 / 40.0 * t32av * pow((rho31 - rho32), 2);
rhobar2 = MathSpecial::square((Z12 / 2) * (rho01 + rho02))
+ t12av * MathSpecial::square(rho11 - rho12)
+ t22av / 6.0 * MathSpecial::square(rho21 + rho22)
+ 121.0 / 40.0 * t32av * MathSpecial::square(rho31 - rho32);
rhobar2 = sqrt(rhobar2);
rhobar1 = pow(Z12 * rho02, 2) + 2.0 / 3.0 * t22av * pow(rho22, 2);
rhobar1 = MathSpecial::square(Z12 * rho02) + 2.0 / 3.0 * t22av * MathSpecial::square(rho22);
rhobar1 = sqrt(rhobar1);
}
} else {
@ -560,31 +564,29 @@ MEAM::get_tavref(double* t11av, double* t21av, double* t31av, double* t12av, dou
*t12av = t12;
*t22av = t22;
*t32av = t32;
} else if (latt == FCC || latt == BCC || latt == DIA || latt == HCP || latt == B1 || latt == DIM || latt == B2) {
// all neighbors are of the opposite type
*t11av = t12;
*t21av = t22;
*t31av = t32;
*t12av = t11;
*t22av = t21;
*t32av = t31;
} else {
if (latt == FCC || latt == BCC || latt == DIA || latt == HCP || latt == B1 || latt == DIM || latt == B2) {
// all neighbors are of the opposite type
*t11av = t12;
*t21av = t22;
*t31av = t32;
a1 = r / this->re_meam[a][a] - 1.0;
a2 = r / this->re_meam[b][b] - 1.0;
rhoa01 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * a1);
rhoa02 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta0_meam[b] * a2);
if (latt == L12) {
rho01 = 8 * rhoa01 + 4 * rhoa02;
*t11av = (8 * t11 * rhoa01 + 4 * t12 * rhoa02) / rho01;
*t12av = t11;
*t21av = (8 * t21 * rhoa01 + 4 * t22 * rhoa02) / rho01;
*t22av = t21;
*t31av = (8 * t31 * rhoa01 + 4 * t32 * rhoa02) / rho01;
*t32av = t31;
} else {
a1 = r / this->re_meam[a][a] - 1.0;
a2 = r / this->re_meam[b][b] - 1.0;
rhoa01 = this->rho0_meam[a] * MathSpecial::fm_exp(-this->beta0_meam[a] * a1);
rhoa02 = this->rho0_meam[b] * MathSpecial::fm_exp(-this->beta0_meam[b] * a2);
if (latt == L12) {
rho01 = 8 * rhoa01 + 4 * rhoa02;
*t11av = (8 * t11 * rhoa01 + 4 * t12 * rhoa02) / rho01;
*t12av = t11;
*t21av = (8 * t21 * rhoa01 + 4 * t22 * rhoa02) / rho01;
*t22av = t21;
*t31av = (8 * t31 * rhoa01 + 4 * t32 * rhoa02) / rho01;
*t32av = t31;
} else {
// call error('Lattice not defined in get_tavref.')
}
// call error('Lattice not defined in get_tavref.')
}
}
}
@ -677,8 +679,8 @@ MEAM::get_densref(double r, int a, int b, double* rho01, double* rho11, double*
*rho01 = 8 * rhoa01 + 4 * rhoa02;
*rho02 = 12 * rhoa01;
if (this->ialloy == 1) {
*rho21 = 8. / 3. * pow(rhoa21 * this->t2_meam[a] - rhoa22 * this->t2_meam[b], 2);
denom = 8 * rhoa01 * pow(this->t2_meam[a], 2) + 4 * rhoa02 * pow(this->t2_meam[b], 2);
*rho21 = 8. / 3. * MathSpecial::square(rhoa21 * this->t2_meam[a] - rhoa22 * this->t2_meam[b]);
denom = 8 * rhoa01 * MathSpecial::square(this->t2_meam[a]) + 4 * rhoa02 * MathSpecial::square(this->t2_meam[b]);
if (denom > 0.)
*rho21 = *rho21 / denom * *rho01;
} else