Struct rest::dft::libxc::XcFuncType

pub struct XcFuncType {
    xc_func_type: *mut xc_func_type,
    pub xc_func_info_type: *const xc_func_info_type,
    pub xc_func_family: LibXCFamily,
    spin_channel: usize,
}

Fields

xc_func_type: *mut xc_func_type

xc_func_info_type: *const xc_func_info_type

xc_func_family: LibXCFamily

spin_channel: usize

Implementations

impl XcFuncType

pub fn xc_version(&self)

pub fn xc_func_init(func_id: usize, spin_channel: usize) -> XcFuncType

pub fn xc_code_fdqc(name: &str) -> (usize, usize, usize)

pub fn xc_func_end(&mut self)

pub fn get_family_name(&self) -> String

pub fn use_density_gradient(&self) -> bool

pub fn use_kinetic_density(&self) -> bool

pub fn use_exact_exchange(&self) -> bool

pub fn is_lda(&self) -> bool

pub fn is_gga(&self) -> bool

pub fn is_mgga(&self) -> bool

pub fn is_hybrid_gga(&self) -> bool

pub fn is_hybrid_mgga(&self) -> bool

pub fn xc_hyb_exx_coeff(&self) -> f64

pub fn lda_exc(&self, rho: &[f64]) -> Vec<f64>

pub fn gga_exc(&self, rho: &[f64], sigma: &[f64]) -> Vec<f64>

pub fn lda_exc_vxc(&self, rho: &[f64]) -> (Vec<f64>, Vec<f64>)

pub fn gga_exc_vxc(
    &self,
    rho: &[f64],
    sigma: &[f64]
) -> (Vec<f64>, Vec<f64>, Vec<f64>)

pub fn get_family_name_std(family_id: u32) -> String

pub fn get_family_id(xc_info: *const xc_func_info_type) -> u32

pub fn get_family_enum(xc_info: *const xc_func_info_type) -> LibXCFamily

pub fn printout_family_name_ref(xc_info: *const xc_func_info_type, x_or_c: &str)

pub fn xc_func_info_printout(&self)

Trait Implementations

impl Clone for XcFuncType

fn clone(&self) -> XcFuncType

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Debug for XcFuncType

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

Formats the value using the given formatter.