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apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2024-03-21 12:17:06 -04:00
parent b7def392fb
commit 73eb12a204
1 changed files with 16 additions and 22 deletions
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38
src/REPLICA/fix_pimd_langevin.cpp
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@ -47,10 +47,10 @@
using namespace LAMMPS_NS;
using namespace FixConst;
using MathConst::MY_PI;
using MathConst::MY_2PI;
using MathConst::THIRD;
using MathConst::MY_PI;
using MathConst::MY_SQRT2;
using MathConst::THIRD;
using MathSpecial::powint;
enum { PIMD, NMPIMD };
@ -475,11 +475,13 @@ void FixPIMDLangevin::init()
c_pe = modify->get_compute_by_id(id_pe);
if (!c_pe)
error->universe_all(FLERR, fmt::format("Could not find fix {} potential energy compute ID {}", style, id_pe));
error->universe_all(
FLERR, fmt::format("Could not find fix {} potential energy compute ID {}", style, id_pe));
c_press = modify->get_compute_by_id(id_press);
if (!c_press)
error->universe_all(FLERR, fmt::format("Could not find fix {} pressure compute ID {}", style, id_press));
error->universe_all(
FLERR, fmt::format("Could not find fix {} pressure compute ID {}", style, id_press));
t_prim = t_vir = t_cv = p_prim = p_vir = p_cv = p_md = 0.0;
}
@ -741,7 +743,7 @@ void FixPIMDLangevin::collect_xc()
}
}
const double sqrtnp = sqrt((double)np);
const double sqrtnp = sqrt((double) np);
for (int i = 0; i < nlocal; i++) {
xcall[3 * (tag[i] - 1) + 0] = x[i][0] / sqrtnp;
xcall[3 * (tag[i] - 1) + 1] = x[i][1] / sqrtnp;
@ -1048,8 +1050,8 @@ void FixPIMDLangevin::langevin_init()
c2_k[i] = sqrt(1.0 - c1_k[i] * c1_k[i]);
}
for (int i = 0; i < np; i++) {
out += fmt::format(" {:d} {:.8e} {:.8e} {:.8e} {:.8e}\n", i,
_omega_k[i], tau_k[i], c1_k[i], c2_k[i]);
out += fmt::format(" {:d} {:.8e} {:.8e} {:.8e} {:.8e}\n", i, _omega_k[i], tau_k[i],
c1_k[i], c2_k[i]);
}
} else if (method == PIMD) {
for (int i = 0; i < np; i++) {
@ -1111,7 +1113,7 @@ void FixPIMDLangevin::nmpimd_init()
}
// Set up eigenvectors for degenerated modes
const double sqrtnp = sqrt((double)np);
const double sqrtnp = sqrt((double) np);
for (int j = 0; j < np; j++) {
for (int i = 1; i < int(np / 2) + 1; i++) {
M_x2xp[i][j] = MY_SQRT2 * cos(MY_2PI * double(i) * double(j) / double(np)) / sqrtnp;
@ -1380,8 +1382,7 @@ void FixPIMDLangevin::remove_com_motion()
}
}
}
}
else if (method == PIMD) {
} else if (method == PIMD) {
double **v = atom->v;
int *mask = atom->mask;
int nlocal = atom->nlocal;
@ -1395,8 +1396,7 @@ void FixPIMDLangevin::remove_com_motion()
v[i][2] -= vcm[2];
}
}
}
else {
} else {
error->all(FLERR, "Unknown method for fix pimd/langevin. Only nmpimd and pimd are supported!");
}
}
@ -1409,9 +1409,7 @@ void FixPIMDLangevin::compute_xf_vir()
double xf = 0.0;
vir_ = 0.0;
for (int i = 0; i < nlocal; i++) {
for (int j = 0; j < 3; j++) {
xf += x_unwrap[i][j] * atom->f[i][j];
}
for (int j = 0; j < 3; j++) { xf += x_unwrap[i][j] * atom->f[i][j]; }
}
MPI_Allreduce(&xf, &vir_, 1, MPI_DOUBLE, MPI_SUM, universe->uworld);
}
@ -1424,9 +1422,7 @@ void FixPIMDLangevin::compute_cvir()
double xcf = 0.0;
centroid_vir = 0.0;
for (int i = 0; i < nlocal; i++) {
for (int j = 0; j < 3; j++) {
xcf += (x_unwrap[i][j] - xc[i][j]) * atom->f[i][j];
}
for (int j = 0; j < 3; j++) { xcf += (x_unwrap[i][j] - xc[i][j]) * atom->f[i][j]; }
}
MPI_Allreduce(&xcf, &centroid_vir, 1, MPI_DOUBLE, MPI_SUM, universe->uworld);
if (pstyle == ANISO) {
@ -1591,11 +1587,9 @@ void FixPIMDLangevin::compute_p_cv()
p_cv = THIRD * inv_volume * ((2.0 * ke_bead - centroid_vir) * force->nktv2p + vir) / np;
}
MPI_Bcast(&p_cv, 1, MPI_DOUBLE, 0, universe->uworld);
}
else if (method == PIMD) {
} else if (method == PIMD) {
p_cv = THIRD * inv_volume * ((2.0 * totke / np - centroid_vir) * force->nktv2p + vir) / np;
}
else {
} else {
error->universe_all(
FLERR,
"Unknown method parameter for fix pimd/langevin. Only nmpimd and pimd are supported!");