C++ (Cpp) MMM2D_far_energy Beispiele

Beispiel #1

Datei: energy.c Projekt: andmi/espresso

void calc_long_range_energies()
{
#ifdef ELECTROSTATICS  
  /* calculate k-space part of electrostatic interaction. */
  switch (coulomb.method) {
#ifdef P3M
  case COULOMB_P3M:
    p3m_charge_assign(); 
    energy.coulomb[1] = p3m_calc_kspace_forces(0,1);
    break;
  case COULOMB_ELC_P3M:
    // assign the original charges first
    // they may not have been assigned yet
    p3m_charge_assign(); 
    if(!elc_params.dielectric_contrast_on)
      energy.coulomb[1] = p3m_calc_kspace_forces(0,1);
    else {
      energy.coulomb[1] = 0.5*p3m_calc_kspace_forces(0,1); 
      energy.coulomb[1]+= 0.5*ELC_P3M_dielectric_layers_energy_self(); 

      //  assign both original and image charges now
      ELC_p3m_charge_assign_both();
      ELC_P3M_modify_p3m_sums_both();

      energy.coulomb[1] += 0.5*p3m_calc_kspace_forces(0,1); 

      //assign only the image charges now
      ELC_p3m_charge_assign_image();
      ELC_P3M_modify_p3m_sums_image();

      energy.coulomb[1]-= 0.5*p3m_calc_kspace_forces(0,1); 
    }
    energy.coulomb[2] = ELC_energy();
    break;
#endif
  case COULOMB_MMM2D:
    *energy.coulomb += MMM2D_far_energy();
    *energy.coulomb += MMM2D_dielectric_layers_energy_contribution();
    break;
    /* calculate electric part of energy (only for MAGGS) */
  case COULOMB_MAGGS:
    *energy.coulomb += maggs_electric_energy();
    break;
  }
#endif  /* ifdef ELECTROSTATICS */

#ifdef DIPOLES
  switch (coulomb.Dmethod) {
#ifdef DP3M
  case DIPOLAR_P3M:
    dp3m_dipole_assign(); 
    energy.dipolar[1] = dp3m_calc_kspace_forces(0,1);
    break;
  case DIPOLAR_MDLC_P3M:
    dp3m_dipole_assign(); 
    energy.dipolar[1] = dp3m_calc_kspace_forces(0,1);
    energy.dipolar[2] = add_mdlc_energy_corrections();
    break;
#endif
  case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA:
    energy.dipolar[1] = dawaanr_calculations(0,1);
    break;
  case DIPOLAR_MDLC_DS:
    energy.dipolar[1] = magnetic_dipolar_direct_sum_calculations(0,1);
    energy.dipolar[2] = add_mdlc_energy_corrections();
    break;
  case DIPOLAR_DS:
    energy.dipolar[1] = magnetic_dipolar_direct_sum_calculations(0,1);
    break;
  
  } 
#endif /* ifdef DIPOLES */

}

Beispiel #2

Datei: energy.cpp Projekt: KonradBreitsprecher/espresso

void calc_long_range_energies()
{
#ifdef ELECTROSTATICS  
  /* calculate k-space part of electrostatic interaction. */
	switch (coulomb.method) {
#ifdef P3M
	case COULOMB_P3M_GPU:
        //printf("long range energy calculation not implemented for GPU P3M\n"); //TODO make right
		break;
	case COULOMB_P3M:
		p3m_charge_assign();
		energy.coulomb[1] = p3m_calc_kspace_forces(0,1);
		break;
	case COULOMB_ELC_P3M:
		// assign the original charges first
		// they may not have been assigned yet
		p3m_charge_assign();
		if(!elc_params.dielectric_contrast_on)
			energy.coulomb[1] = p3m_calc_kspace_forces(0,1);
		else {
			energy.coulomb[1] = 0.5*p3m_calc_kspace_forces(0,1);
			energy.coulomb[1]+= 0.5*ELC_P3M_dielectric_layers_energy_self();

			//  assign both original and image charges now
			ELC_p3m_charge_assign_both();
			ELC_P3M_modify_p3m_sums_both();

			energy.coulomb[1] += 0.5*p3m_calc_kspace_forces(0,1);

			//assign only the image charges now
			ELC_p3m_charge_assign_image();
			ELC_P3M_modify_p3m_sums_image();

			energy.coulomb[1]-= 0.5*p3m_calc_kspace_forces(0,1);
		}
		energy.coulomb[2] = ELC_energy();
		break;
#endif
#ifdef SCAFACOS
        case COULOMB_SCAFACOS:
          assert(! Scafacos::dipolar());
	  *energy.coulomb += Scafacos::long_range_energy(); break;
#endif	  
	case COULOMB_MMM2D:
		*energy.coulomb += MMM2D_far_energy();
		*energy.coulomb += MMM2D_dielectric_layers_energy_contribution();
		break;
		/* calculate electric part of energy (only for MAGGS) */
	case COULOMB_MAGGS:
		*energy.coulomb += maggs_electric_energy();
		break;
	default: break;
  }
#endif  /* ifdef ELECTROSTATICS */

#ifdef DIPOLES
  switch (coulomb.Dmethod) {
#ifdef DP3M
  case DIPOLAR_P3M:
    dp3m_dipole_assign(); 
    energy.dipolar[1] = dp3m_calc_kspace_forces(0,1);
    break;
  case DIPOLAR_MDLC_P3M:
    dp3m_dipole_assign(); 
    energy.dipolar[1] = dp3m_calc_kspace_forces(0,1);
    energy.dipolar[2] = add_mdlc_energy_corrections();
    break;
#endif
  case DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA:
    energy.dipolar[1] = dawaanr_calculations(0,1);
    break;
  case DIPOLAR_MDLC_DS:
    energy.dipolar[1] = magnetic_dipolar_direct_sum_calculations(0,1);
    energy.dipolar[2] = add_mdlc_energy_corrections();
    break;
  case DIPOLAR_DS:
    energy.dipolar[1] = magnetic_dipolar_direct_sum_calculations(0,1);
    break;
  case DIPOLAR_DS_GPU:
    // Do nothing, it's an actor.
    break;
#ifdef SCAFACOS_DIPOLES
  case DIPOLAR_SCAFACOS:
    assert(Scafacos::dipolar());
    energy.dipolar[1] = Scafacos::long_range_energy();
#endif
  case DIPOLAR_NONE:
      break;
  default:
    runtimeErrorMsg() <<"unknown dipolar method";
    break;
  } 
#endif /* ifdef DIPOLES */

}