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split compute_cvir into 2 functions

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This commit is contained in:
Yifan Li
2024-03-21 10:55:48 -04:00
parent 2eb1ce98d9
commit a8d07744c0
2 changed files with 18 additions and 4 deletions
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21
src/REPLICA/fix_pimd_langevin.cpp
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@ -685,6 +685,7 @@ void FixPIMDLangevin::post_force(int /*flag*/)
}
compute_vir();
compute_xf_vir();
compute_cvir();
compute_t_vir();
}
@ -1384,19 +1385,31 @@ void FixPIMDLangevin::remove_com_motion()
/* ---------------------------------------------------------------------- */
void FixPIMDLangevin::compute_cvir()
void FixPIMDLangevin::compute_xf_vir()
{
int nlocal = atom->nlocal;
double xf = 0.0;
double xcf = 0.0;
vir_ = centroid_vir = 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];
xcf += (x_unwrap[i][j] - xc[i][j]) * atom->f[i][j];
}
}
MPI_Allreduce(&xf, &vir_, 1, MPI_DOUBLE, MPI_SUM, universe->uworld);
}
/* ---------------------------------------------------------------------- */
void FixPIMDLangevin::compute_cvir()
{
int nlocal = atom->nlocal;
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];
}
}
MPI_Allreduce(&xcf, &centroid_vir, 1, MPI_DOUBLE, MPI_SUM, universe->uworld);
if (pstyle == ANISO) {
for (int i = 0; i < 6; i++) c_vir_tensor[i] = 0.0;

1
src/REPLICA/fix_pimd_langevin.h
View File

@ -176,6 +176,7 @@ class FixPIMDLangevin : public Fix {
void compute_p_prim();
void compute_p_cv(); // centroid-virial pressure estimator
void compute_vir();
void compute_xf_vir();
void compute_cvir();
void compute_totenthalpy();