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rename Langevin init

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This commit is contained in:
Yifan Li李一帆
2023-06-06 18:11:01 -04:00
committed by GitHub
parent ee6b12ee30
commit a415d732fc
2 changed files with 3 additions and 3 deletions
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4
src/REPLICA/fix_pimd_langevin.cpp
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@ -451,7 +451,7 @@ void FixPIMDLangevin::init()
nmpimd_init();
Langevin_init();
langevin_init();
c_pe = modify->get_compute_by_id(id_pe);
c_press = modify->get_compute_by_id(id_press);
@ -888,7 +888,7 @@ void FixPIMDLangevin::press_o_step()
/* ---------------------------------------------------------------------- */
void FixPIMDLangevin::Langevin_init()
void FixPIMDLangevin::langevin_init()
{
double beta = 1.0 / kBT;
_omega_np = np / beta / hbar;

2
src/REPLICA/fix_pimd_langevin.h
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@ -115,7 +115,7 @@ class FixPIMDLangevin : public Fix {
class RanMars *random;
int tstat_flag; // tstat_flat = 1 if thermostat if used
void Langevin_init();
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 qc_step(); // integrate for dt/2 for the centroid mode (x <- x + v * dt/2)