ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Minor cleaning of bosonic_exchange.cpp

Browse Source
This commit is contained in:
Ofir Blumer
2025-01-30 11:32:11 +02:00
parent 7fe3da56a0
commit 5882ec9370
1 changed files with 9 additions and 9 deletions
Download Patch File Download Diff File Expand all files Collapse all files

18
src/REPLICA/bosonic_exchange.cpp
View File

@ -220,7 +220,6 @@ double BosonicExchange::get_potential() const {
/* ---------------------------------------------------------------------- */
double BosonicExchange::get_interior_bead_spring_energy() const {
assert(bead_num != 0 && "Error: get_interior_bead_spring_energy() called from the first bead!");
double spring_energy_for_bead = 0.;
for (int i = 0; i < nbosons; i++) {
spring_energy_for_bead += 0.5 * spring_constant * distance_squared_two_beads(x, i, x_prev, i);
@ -365,10 +364,14 @@ void BosonicExchange::spring_force_interior_bead(double **f) const {
double BosonicExchange::prim_estimator()
{
double convention_correction = (physical_beta_convention ? 1 : 1.0 / np);
if (bead_num == 0) {
temp_nbosons_array[0] = 0.0;
for (int m = 1; m < nbosons + 1; ++m) {
if (bead_num != 0) {
return -convention_correction * get_bead_spring_energy();
}
temp_nbosons_array[0] = 0.0;
for (int m = 1; m < nbosons + 1; ++m) {
double sig = 0.0;
temp_nbosons_array[m] = 0.0;
@ -388,12 +391,9 @@ double BosonicExchange::prim_estimator()
double sig_denom_m = m * exp(-beta * (V[m] - Elongest));
temp_nbosons_array[m] = sig / sig_denom_m;
}
return convention_correction * (0.5 * domain->dimension * nbosons * np / beta + temp_nbosons_array[nbosons]);
}
else {
return -convention_correction * get_bead_spring_energy();
}
return convention_correction * (0.5 * domain->dimension * nbosons * np / beta + temp_nbosons_array[nbosons]);
}
/* ---------------------------------------------------------------------- */