Struct DFTD3OptimizedPowerDampingParam 

pub struct DFTD3OptimizedPowerDampingParam {
    pub s6: f64,
    pub s8: f64,
    pub s9: f64,
    pub a1: f64,
    pub a2: f64,
    pub alp: f64,
    pub bet: f64,
}

Optimized power version of the rational damping parameters.

The functional form of the damping function is modified by adding an additional zero-damping like power function ¹.

This constructor allows to automatically load the reparameterized damping function from the library rather than the original one. Providing the parameter bet=0 is equivalent to using rational the DFTD3RationalDampingParam constructor.

Common API documentation for custom damping parameter specification

If your task is to retrive damping parameters of some specific xc-functionals, you may wish to try dftd3_load_param function.

In this crate, you may have three ways to define customized parameters:

• By DFTD3***DampingParam struct. In this way, all parameters (include optional parameters with default value) must be provided. For example of B3-Zero:

  let param = DFTD3ZeroDampingParam {
      s6: 1.0,
      s8: 1.683,
      rs6: 1.139,
      rs8: 1.0,
      alp: 14.0,
      s9: if atm { 1.0 } else { 0.0 },
  };
  let param = param.new_param();
  // this will give param: DFTD3Param

• By DFTD3***DampingParamBuilder struct. In this way, optional parameters can be omitted. For example of B3-Zero:

  let param = DFTD3ZeroDampingParamBuilder::default()
      .s8(1.683)
      .rs6(1.139)
      .s9(if atm { 1.0 } else { 0.0 })
      .init();
  // this will give param: DFTD3Param

• By DFTD3Param utility. In this way, all parameters must be provided. For example of B3-Zero:

  let param = DFTD3Param::new_zero_damping(
      1.0,                         // s6
      1.683,                       // s8
      if atm { 1.0 } else { 0.0 }, // s9
      1.139,                       // rs6
      1.0,                         // rs8
      14.0,                        // alp
  );

Please note that different DFT-D3 versions may have different parameters, for example modified zero damping have another parameter bet for beta, and rational damping (D3-BJ) have parameter name a1, a2 instead of rs6, rs8.

---

1. Witte, J.; Mardirossian, N.; Neaton, J. B.; Head-Gordon, M. Assessing DFT-D3 damping functions across widely used density functionals: Can we do better? J. Chem. Theory Comput., 2017, 13(5), 2043–2052. doi: 10.1021/acs.jctc.7b00176. ↩

Fields

s6: f64

optional, default 1.0

s8: f64

s9: f64

optional, default 1.0

a1: f64

a2: f64

alp: f64

optional, default 14.0

bet: f64

Trait Implementations

impl Clone for DFTD3OptimizedPowerDampingParam

fn clone(&self) -> DFTD3OptimizedPowerDampingParam

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.

impl DFTD3LoadParamAPI for DFTD3OptimizedPowerDampingParam

fn load_param_f(method: &str, atm: bool) -> Result<DFTD3Param, DFTD3Error>

fn load_param(method: &str, atm: bool) -> DFTD3Param

impl DFTD3ParamAPI for DFTD3OptimizedPowerDampingParam

fn new_param_f(self) -> Result<DFTD3Param, DFTD3Error>

fn new_param(self) -> DFTD3Param

where Self: Sized,

impl Debug for DFTD3OptimizedPowerDampingParam

fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter.