From c689cea7d8122673fe3fd0734772ef59a93ec754 Mon Sep 17 00:00:00 2001 From: Yifan Li Date: Sat, 20 Jul 2024 23:48:39 -0400 Subject: [PATCH] initialize in constructor rather than header --- src/REPLICA/fix_pimd_langevin.cpp | 5 +++++ src/REPLICA/fix_pimd_langevin.h | 6 +++--- 2 files changed, 8 insertions(+), 3 deletions(-) diff --git a/src/REPLICA/fix_pimd_langevin.cpp b/src/REPLICA/fix_pimd_langevin.cpp index c24984f152..04dbcb8a90 100644 --- a/src/REPLICA/fix_pimd_langevin.cpp +++ b/src/REPLICA/fix_pimd_langevin.cpp @@ -90,6 +90,11 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) : integrator = OBABO; thermostat = PILE_L; barostat = BZP; + lj_epsilon = 1; + lj_sigma = 1; + lj_mass = 1; + other_planck = 1; + other_mvv2e = 1; fmass = 1.0; np = universe->nworlds; inverse_np = 1.0 / np; diff --git a/src/REPLICA/fix_pimd_langevin.h b/src/REPLICA/fix_pimd_langevin.h index f23c0d4b1e..869281243f 100644 --- a/src/REPLICA/fix_pimd_langevin.h +++ b/src/REPLICA/fix_pimd_langevin.h @@ -48,9 +48,9 @@ class FixPIMDLangevin : public Fix { double inverse_np; // 1.0/np double temp; // temperature double hbar; // Planck's constant - double lj_epsilon = 1, lj_sigma = 1, lj_mass = 1; // LJ unit energy, length, and mass scales - double other_planck = 1; - double other_mvv2e = 1; + 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 beta, beta_np; // beta = 1./kBT beta_np = 1./kBT/np int thermostat; // NHC or PILE_L