Commit c7af948d authored by Sebastian Hütter's avatar Sebastian Hütter
Browse files

use ev_init for impropers

parent 17c81295

src/CLASS2/improper_class2.cpp

+1 −2
Original line number Diff line number Diff line
@@ -90,8 +90,7 @@ void ImproperClass2::compute(int eflag, int vflag) 
  double fabcd[4][3];



  eimproper = 0.0;

  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = 0;

  ev_init(eflag,vflag);



  for (i = 0; i < 3; i++)

    for (j = 0; j < 4; j++)

src/KOKKOS/improper_class2_kokkos.cpp

+1 −2
Original line number Diff line number Diff line
@@ -71,8 +71,7 @@ void ImproperClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  eflag = eflag_in;

  vflag = vflag_in;



  if (eflag || vflag) ev_setup(eflag,vflag,0);

  else evflag = 0;

  ev_init(eflag,vflag,0);



  // reallocate per-atom arrays if necessary

src/KOKKOS/improper_harmonic_kokkos.cpp

+1 −2
Original line number Diff line number Diff line
@@ -71,8 +71,7 @@ void ImproperHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  eflag = eflag_in;

  vflag = vflag_in;



  if (eflag || vflag) ev_setup(eflag,vflag,0);

  else evflag = 0;

  ev_init(eflag,vflag,0);



  // reallocate per-atom arrays if necessary

src/MOLECULE/improper_cvff.cpp

+1 −2
Original line number Diff line number Diff line
@@ -61,8 +61,7 @@ void ImproperCvff::compute(int eflag, int vflag) 
  double a33,a12,a13,a23,sx2,sy2,sz2;



  eimproper = 0.0;

  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = 0;

  ev_init(eflag,vflag);



  double **x = atom->x;

  double **f = atom->f;

src/MOLECULE/improper_harmonic.cpp

+1 −2
Original line number Diff line number Diff line
@@ -61,8 +61,7 @@ void ImproperHarmonic::compute(int eflag, int vflag) 
  double sx2,sy2,sz2;



  eimproper = 0.0;

  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = 0;

  ev_init(eflag,vflag);



  double **x = atom->x;

  double **f = atom->f;

CRA Git | Maintained and supported by SUSTech CRA and CCSE