Ejemplos de mdlc_tune en C++ (Cpp)

Ejemplo n.º 1

Archivo: mdlc_correction.c Proyecto: shera/espresso

int mdlc_set_params(double maxPWerror, double gap_size, double far_cut)
{
  MDLC_TRACE(fprintf(stderr, "%d: mdlc_set_params().\n", this_node));
  
  dlc_params.maxPWerror = maxPWerror;
  dlc_params.gap_size = gap_size;
  dlc_params.h = box_l[2] - gap_size;

  
  switch (coulomb.Dmethod) {
#ifdef DP3M
  case  DIPOLAR_MDLC_P3M:
  case  DIPOLAR_P3M:
    coulomb.Dmethod =DIPOLAR_MDLC_P3M;
    break;
#endif  
  case  DIPOLAR_MDLC_DS:
  case  DIPOLAR_DS: 
    coulomb.Dmethod =DIPOLAR_MDLC_DS; 
    break;
  default:
    return ES_ERROR;
  }

  dlc_params.far_cut = far_cut;
  if (far_cut != -1) {
    dlc_params.far_calculated = 0;
  }
  else {
    dlc_params.far_calculated = 1;
    if (mdlc_tune(dlc_params.maxPWerror) == ES_ERROR) {
      char *errtxt = runtime_error(128);
      ERROR_SPRINTF(errtxt, "{009 mdlc tuning failed, gap size too small} ");
    }
  }
  mpi_bcast_coulomb_params();

  return ES_OK;
}

Ejemplo n.º 2

Archivo: mdlc_correction.cpp Proyecto: Haider-BA/espresso

int mdlc_set_params(double maxPWerror, double gap_size, double far_cut)
{
  MDLC_TRACE(fprintf(stderr, "%d: mdlc_set_params().\n", this_node));
  
  dlc_params.maxPWerror = maxPWerror;
  dlc_params.gap_size = gap_size;
  dlc_params.h = box_l[2] - gap_size;
  
  switch (coulomb.Dmethod) {
#ifdef DP3M
  case  DIPOLAR_MDLC_P3M:
  case  DIPOLAR_P3M:
    set_dipolar_method_local(DIPOLAR_MDLC_P3M);
    break;
#endif  
  case  DIPOLAR_MDLC_DS:
  case  DIPOLAR_DS: 
    set_dipolar_method_local(DIPOLAR_MDLC_DS); 
    break;
  default:
    return ES_ERROR;
  }

  dlc_params.far_cut = far_cut;
  if (far_cut != -1) {
    dlc_params.far_calculated = 0;
  }
  else {
    dlc_params.far_calculated = 1;
    if (mdlc_tune(dlc_params.maxPWerror) == ES_ERROR) {
        ostringstream msg;
        msg <<"mdlc tuning failed, gap size too small";
        runtimeError(msg);
    }
  }
  mpi_bcast_coulomb_params();

  return ES_OK;
}