diff --git a/src/REPLICA/fix_pimd_langevin.h b/src/REPLICA/fix_pimd_langevin.h index dc48832855..d3b9d5b77e 100644 --- a/src/REPLICA/fix_pimd_langevin.h +++ b/src/REPLICA/fix_pimd_langevin.h @@ -41,7 +41,7 @@ class FixPIMDLangevin : public Fix { double compute_vector(int) override; protected: - /* System setting variables */ + // System setting variables int method; // PIMD or NMPIMD or CMD int fmmode; // physical or normal int np; // number of beads @@ -51,7 +51,7 @@ class FixPIMDLangevin : public Fix { double lj_epsilon, lj_sigma, lj_mass; // LJ unit energy, length, and mass scales double other_planck; double other_mvv2e; - double kt; // k_B * temp + double kt; // k_B * temp double beta, beta_np; // beta = 1./kBT beta_np = 1./kBT/np int thermostat; // NHC or PILE_L int barostat; // BZP @@ -62,15 +62,16 @@ class FixPIMDLangevin : public Fix { double masstotal; double fixedpoint[3]; // location of dilation fixed-point - /* ring-polymer model */ + + // ring-polymer model double omega_np, fbond, spring_energy, sp; - /* fictitious mass */ + // fictitious mass double fmass, *mass; - /* inter-partition communication */ + // inter-partition communication MPI_Comm rootworld; int me, nprocs, ireplica, nreplica, nprocs_universe; @@ -117,7 +118,8 @@ class FixPIMDLangevin : public Fix { int tstat_flag; // tstat_flat = 1 if thermostat if used void langevin_init(); void b_step(); // integrate for dt/2 according to B part (v <- v + f * dt/2) - void a_step(); // integrate for dt/2 according to A part (non-centroid mode, harmonic force between replicas) + void + a_step(); // integrate for dt/2 according to A part (non-centroid mode, harmonic force between replicas) void qc_step(); // integrate for dt/2 for the centroid mode (x <- x + v * dt/2) void o_step(); // integrate for dt according to O part (O-U process, for thermostating)