ICODE-ADC/lammps
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initialize in constructor rather than header

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This commit is contained in:
Yifan Li
2024-07-20 23:48:39 -04:00
parent 49ead6be10
commit c689cea7d8
2 changed files with 8 additions and 3 deletions
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5
src/REPLICA/fix_pimd_langevin.cpp
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@ -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;

6
src/REPLICA/fix_pimd_langevin.h
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@ -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