C++ (Cpp) set_dipolar_method_local示例

示例#1

文件： interaction_data.cpp 项目： AlexanderWeyman/espresso

int dipolar_set_Dbjerrum(double bjerrum)
{
  if (bjerrum < 0.0)
    return ES_ERROR;
  
  coulomb.Dbjerrum = bjerrum;

  if (coulomb.Dbjerrum == 0.0) {
    switch (coulomb.Dmethod) {
#ifdef DP3M
    case DIPOLAR_MDLC_P3M:
      // fall through
    case DIPOLAR_P3M:
      coulomb.Dbjerrum = bjerrum;
      dp3m_set_bjerrum();
      break;
#endif
    case DIPOLAR_SCAFACOS: ;
      // Fall through 
    default:
        break;
    }
 
    mpi_bcast_coulomb_params();
    set_dipolar_method_local(DIPOLAR_NONE);
    mpi_bcast_coulomb_params();

  }

  return ES_OK;
}

示例#2

文件： mdlc_correction.cpp 项目： 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;
}

示例#3

文件： interaction_data_tcl.cpp 项目： Clemson-MSE/espresso

int tclcommand_inter_parse_magnetic(Tcl_Interp * interp, int argc, char ** argv)
{
  double d1;

  Tcl_ResetResult(interp);

  if(argc == 0) {
    tclprint_to_result_DipolarIA(interp);
    return TCL_OK;
  }
  
  if (! ARG0_IS_D(d1)) {
    Tcl_ResetResult(interp);
    
    if (ARG0_IS_S("mdlc") && ((coulomb.Dmethod == DIPOLAR_DS) || (coulomb.Dmethod == DIPOLAR_MDLC_DS)))
      return tclcommand_inter_magnetic_parse_mdlc_params(interp, argc - 1, argv + 1);

#ifdef DP3M
    if (ARG0_IS_S("mdlc") && ((coulomb.Dmethod == DIPOLAR_P3M) || (coulomb.Dmethod == DIPOLAR_MDLC_P3M)))
      return tclcommand_inter_magnetic_parse_mdlc_params(interp, argc - 1, argv + 1);
    
    if (coulomb.Dmethod == DIPOLAR_P3M)
      return tclcommand_inter_magnetic_parse_dp3m_opt_params(interp, argc, argv);
    else {
      Tcl_AppendResult(interp, "expect: inter magnetic <Dbjerrum>",
		       (char *) NULL);
      return TCL_ERROR;
    }
#else
    return TCL_ERROR;
#endif
  }


  if (dipolar_set_Dbjerrum(d1) == TCL_ERROR) {
    Tcl_AppendResult(interp, argv[0], "Dbjerrum length must be positive",
		     (char *) NULL);
    return TCL_ERROR;
  }
    
  argc -= 1;
  argv += 1;

  if (d1 == 0.0 && argc == 0) {
    mpi_bcast_coulomb_params();
    return TCL_OK;
  }

  if(argc < 1) {
    Tcl_AppendResult(interp, "wrong # args for inter magnetic.",
		     (char *) NULL);
    mpi_bcast_coulomb_params();
    return TCL_ERROR;
  }

  /* check method */

#define REGISTER_DIPOLAR(name, parser)			\
  if(ARG0_IS_S(name))					\
    return parser(interp, argc-1, argv+1);

#ifdef DP3M
  REGISTER_DIPOLAR("p3m", tclcommand_inter_magnetic_parse_dp3m);
#endif

  REGISTER_DIPOLAR("dawaanr", tclcommand_inter_magnetic_parse_dawaanr);

  REGISTER_DIPOLAR("mdds", tclcommand_inter_magnetic_parse_mdds);
  
#ifdef DIPOLAR_DIRECT_SUM
  REGISTER_DIPOLAR("dds-gpu", tclcommand_inter_magnetic_parse_dds_gpu);
#endif

#ifdef SCAFACOS_DIPOLES
  REGISTER_DIPOLAR("scafacos", tclcommand_inter_parse_scafacos<true>);
#endif

  /* fallback */
  set_dipolar_method_local(DIPOLAR_NONE);
  coulomb.Dbjerrum = 0.0;

  mpi_bcast_coulomb_params();

  Tcl_AppendResult(interp, "do not know magnetic method \"",argv[0],
		   "\": magnetic switched off", (char *) NULL);
  
  return TCL_ERROR;
}