Struct DFTD4RationalDampingParam 

pub struct DFTD4RationalDampingParam {
    pub s6: f64,
    pub s8: f64,
    pub s9: f64,
    pub a1: f64,
    pub a2: f64,
    pub alp: f64,
}

DFTD4 rational damping parameters.

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 DFTD4Param::load_rational_damping function.

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

• By DFTD4RationalDampingParam struct. In this way, all parameters (include optional parameters with default value) must be provided. For example:

  let param = DFTD4RationalDampingParam {
      s6: 1.0,
      s8: 1.683,
      s9: 1.0,
      a1: 1.139,
      a2: 1.5,
      alp: 16.0,
  };
  let param = param.new_param();
  // this will give param: DFTD4Param

• By DFTD4RationalDampingParamBuilder struct. In this way, optional parameters can be omitted. For example:

  let param = DFTD4RationalDampingParamBuilder::default()
      .s8(1.683)
      .a1(1.139)
      .a2(1.5)
      .init();
  // this will give param: DFTD4Param

• By DFTD4Param utility. In this way, all parameters must be provided. For example of B3-Zero:

  let param = DFTD4Param::new_rational_damping(
      1.0,   // s6
      1.683, // s8
      1.0,   // s9
      1.139, // a1
      1.0,   // a2
      16.0,  // alp
  );

Fields

s6: f64

optional, default 1.0

s8: f64

s9: f64

optional, default 1.0

a1: f64

a2: f64

alp: f64

optional, default 16.0

Implementations

impl DFTD4RationalDampingParam

pub fn new_param(self) -> DFTD4Param

Examples found in repository

examples/test_interface.rs (line 295)

fn test_pair_resolved() {
    // Calculate pairwise resolved dispersion energy for a molecule
    let thr = 1.0e-8;

    let numbers = vec![16, 16, 16, 16, 16, 16, 16, 16];
    #[rustfmt::skip]
    let positions = vec![
        -4.15128787379191,  1.71951973863958, -0.93066267097296,
        -4.15128787379191, -1.71951973863958,  0.93066267097296,
        -1.71951973863958, -4.15128787379191, -0.93066267097296,
         1.71951973863958, -4.15128787379191,  0.93066267097296,
         4.15128787379191, -1.71951973863958, -0.93066267097296,
         4.15128787379191,  1.71951973863958,  0.93066267097296,
         1.71951973863958,  4.15128787379191, -0.93066267097296,
        -1.71951973863958,  4.15128787379191,  0.93066267097296,
    ];
    #[rustfmt::skip]
    let pair_disp2 = vec![
        -0.00000000e-0, -5.80599854e-4, -4.74689854e-4, -2.11149449e-4, -1.63163128e-4, -2.11149449e-4, -4.74689854e-4, -5.80599854e-4,
        -5.80599854e-4, -0.00000000e-0, -5.80599854e-4, -4.74689854e-4, -2.11149449e-4, -1.63163128e-4, -2.11149449e-4, -4.74689854e-4,
        -4.74689854e-4, -5.80599854e-4, -0.00000000e-0, -5.80599854e-4, -4.74689854e-4, -2.11149449e-4, -1.63163128e-4, -2.11149449e-4,
        -2.11149449e-4, -4.74689854e-4, -5.80599854e-4, -0.00000000e-0, -5.80599854e-4, -4.74689854e-4, -2.11149449e-4, -1.63163128e-4,
        -1.63163128e-4, -2.11149449e-4, -4.74689854e-4, -5.80599854e-4, -0.00000000e-0, -5.80599854e-4, -4.74689854e-4, -2.11149449e-4,
        -2.11149449e-4, -1.63163128e-4, -2.11149449e-4, -4.74689854e-4, -5.80599854e-4, -0.00000000e-0, -5.80599854e-4, -4.74689854e-4,
        -4.74689854e-4, -2.11149449e-4, -1.63163128e-4, -2.11149449e-4, -4.74689854e-4, -5.80599854e-4, -0.00000000e-0, -5.80599854e-4,
        -5.80599854e-4, -4.74689854e-4, -2.11149449e-4, -1.63163128e-4, -2.11149449e-4, -4.74689854e-4, -5.80599854e-4, -0.00000000e-0,
    ];
    #[rustfmt::skip]
    let pair_disp3 = vec![
        0.00000000e-0, 3.39353850e-7, 8.74462839e-7, 1.17634100e-6, 9.86937310e-7, 1.17634100e-6, 8.74462839e-7, 3.39353850e-7,
        3.39353850e-7, 0.00000000e-0, 3.39353850e-7, 8.74462839e-7, 1.17634100e-6, 9.86937310e-7, 1.17634100e-6, 8.74462839e-7,
        8.74462839e-7, 3.39353850e-7, 0.00000000e-0, 3.39353850e-7, 8.74462839e-7, 1.17634100e-6, 9.86937310e-7, 1.17634100e-6,
        1.17634100e-6, 8.74462839e-7, 3.39353850e-7, 0.00000000e-0, 3.39353850e-7, 8.74462839e-7, 1.17634100e-6, 9.86937310e-7,
        9.86937310e-7, 1.17634100e-6, 8.74462839e-7, 3.39353850e-7, 0.00000000e-0, 3.39353850e-7, 8.74462839e-7, 1.17634100e-6,
        1.17634100e-6, 9.86937310e-7, 1.17634100e-6, 8.74462839e-7, 3.39353850e-7, 0.00000000e-0, 3.39353850e-7, 8.74462839e-7,
        8.74462839e-7, 1.17634100e-6, 9.86937310e-7, 1.17634100e-6, 8.74462839e-7, 3.39353850e-7, 0.00000000e-0, 3.39353850e-7,
        3.39353850e-7, 8.74462839e-7, 1.17634100e-6, 9.86937310e-7, 1.17634100e-6, 8.74462839e-7, 3.39353850e-7, 0.00000000e-0,
    ];

    let model = DFTD4Model::new(&numbers, &positions, None, None, None);

    let param = DFTD4RationalDampingParamBuilder::default()
        .s8(1.20065498)
        .a1(0.40085597)
        .a2(5.02928789)
        .build()
        .unwrap()
        .new_param();
    let res = model.get_pairwise_dispersion(&param);

    for (a, b) in res.pair_energy2.iter().zip(pair_disp2.iter()) {
        assert_abs_diff_eq!(a, b, epsilon = thr);
    }

    for (a, b) in res.pair_energy3.iter().zip(pair_disp3.iter()) {
        assert_abs_diff_eq!(a, b, epsilon = thr);
    }
}

pub fn new_param_f(self) -> Result<DFTD4Param, DFTD4Error>

Trait Implementations

impl Clone for DFTD4RationalDampingParam

fn clone(&self) -> DFTD4RationalDampingParam

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for DFTD4RationalDampingParam

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

Formats the value using the given formatter.