get_optimizedpower_damping Subroutine

subroutine get_optimizedpower_damping(param, method, error, s9, citation)

   !> Loaded parameter record
   type(d3_param), intent(out) :: param

   !> Name of the method to look up
   character(len=*), intent(in) :: method

   !> Overwrite s9
   real(wp), intent(in), optional :: s9

   !> Citation information
   type(citation_type), intent(out), optional :: citation

   !> Error handling
   type(error_type), allocatable, intent(out) :: error

   select case(get_method_id(method))
   case default
      call fatal_error(error, "No entry for '"//method//"' present")
      return
   case(p_pbe_df)
      param = d3_param(s6=0.91826_wp, s8=0.0_wp, a1=0.200_wp, a2=4.750_wp, bet=6.0_wp)
   case(p_pbe0_df)
      param = d3_param(s6=0.88290_wp, s8=0.0_wp, a1=0.150_wp, a2=4.750_wp, bet=6.0_wp)
   case(p_revtpss_df)
      param = d3_param(s6=1.0_wp, s8=0.27632_wp, a1=0.700_wp, a2=2.500_wp, bet=8.0_wp)
   case(p_revtpssh_df)
      param = d3_param(s6=1.0_wp, s8=0.12467_wp, a1=0.575_wp, a2=3.000_wp, bet=10.0_wp)
   case(p_blyp_df)
      param = d3_param(s6=1.0_wp, s8=1.31867_wp, a1=0.425_wp, a2=3.50_wp, bet=2.0_wp)
   case(p_b3lyp_df, p_b3lyp_g_df, p_dm21_df, p_dm21m_df, p_dm21mc_df, p_dm21mu_df)
      param = d3_param(s6=1.0_wp, s8=0.78311_wp, a1=0.300_wp, a2=4.25_wp, bet=4.0_wp)
   case(p_b97d_df)
      param = d3_param(s6=1.0_wp, s8=1.46861_wp, a1=0.600_wp, a2=2.50_wp, bet=0.0_wp)
   case(p_b97_1_df, p_b97_2_df)
      param = d3_param(s6=0.97388_wp, s8=0.0_wp, a1=0.150_wp, a2=4.25_wp, bet=6.0_wp)
   case(p_revpbe_df)
      param = d3_param(s6=1.0_wp, s8=1.44765_wp, a1=0.600_wp, a2=2.50_wp, bet=0.0_wp)
   case(p_revpbe0_df)
      param = d3_param(s6=1.0_wp, s8=1.25684_wp, a1=0.725_wp, a2=2.25_wp, bet=0.0_wp)
   case(p_tpss_df)
      param = d3_param(s6=1.0_wp, s8=0.51581_wp, a1=0.575_wp, a2=3.00_wp, bet=8.0_wp)
   case(p_tpssh_df)
      param = d3_param(s6=1.0_wp, s8=0.43185_wp, a1=0.575_wp, a2=3.00_wp, bet=8.0_wp)
   case(p_ms2_df)
      param = d3_param(s6=1.0_wp, s8=0.90743_wp, a1=0.700_wp, a2=4.00_wp, bet=2.0_wp)
   case(p_ms2h_df)
      param = d3_param(s6=1.0_wp, s8=1.69464_wp, a1=0.650_wp, a2=4.75_wp, bet=0.0_wp)
   end select

   if (present(citation)) citation = get_citation(doi_dftd3_op)

   if (present(s9)) then
      param%s9 = s9
   end if

end subroutine get_optimizedpower_damping