Struct rest::dft::DFA4REST

source · [−]

pub struct DFA4REST {
    pub spin_channel: usize,
    pub dfa_compnt_scf: Vec<usize>,
    pub dfa_paramr_scf: Vec<f64>,
    pub dfa_hybrid_scf: f64,
    pub dfa_family_pos: Option<DFAFamily>,
    pub dfa_compnt_pos: Option<Vec<usize>>,
    pub dfa_paramr_pos: Option<Vec<f64>>,
    pub dfa_hybrid_pos: Option<f64>,
    pub dfa_paramr_adv: Option<Vec<f64>>,
}

Fields

spin_channel: usizedfa_compnt_scf: Vec<usize>dfa_paramr_scf: Vec<f64>dfa_hybrid_scf: f64dfa_family_pos: Option<DFAFamily>dfa_compnt_pos: Option<Vec<usize>>dfa_paramr_pos: Option<Vec<f64>>dfa_hybrid_pos: Option<f64>dfa_paramr_adv: Option<Vec<f64>>

Implementations

impl DFA4REST

pub fn xc_version(&self)

pub fn new(name: &str, spin_channel: usize) -> DFA4REST

pub fn libxc_code_fdqc(name: &str) -> [usize; 3]

pub fn xc_func_init_fdqc(name: &str, spin_channel: usize) -> Vec<usize>ⓘNotable traits for Vec<u8, A>`impl<A> Write for Vec<u8, A>where A: Allocator,`

pub fn init_libxc(&self, xc_code: &usize) -> XcFuncType

pub fn get_hybrid_libxc(dfa_compnt_scf: &Vec<usize>, spin_channel: usize) -> f64

pub fn parse_scf(name: &str, spin_channel: usize) -> DFA4REST

pub fn parse_scf_nonstd(
    codelist: Vec<usize>,
    paramlist: Vec<f64>,
    spin_channel: usize
) -> DFA4REST

pub fn parse_postscf(name: &str, spin_channel: usize) -> Option<DFA4REST>

pub fn is_dfa_scf(&self) -> bool

pub fn use_density_gradient(&self) -> bool

pub fn use_kinetic_density(&self) -> bool

pub fn xc_exc_vxc(
    &self,
    grids: &Grids,
    spin_channel: usize,
    dm: &Vec<MatrixFull<f64>>,
    mo: &[MatrixFull<f64>; 2],
    occ: &[Vec<f64>; 2]
) -> (Vec<f64>, Vec<MatrixFull<f64>>)

pub fn xc_exc_vxc_slots(
    &self,
    range_grids: Range<usize>,
    grids: &Grids,
    spin_channel: usize,
    dm: &Vec<MatrixFull<f64>>,
    mo: &[MatrixFull<f64>; 2],
    occ: &[Vec<f64>; 2]
) -> (Vec<f64>, Vec<MatrixFull<f64>>, [f64; 2])

pub fn xc_exc(
    &self,
    grids: &mut Grids,
    spin_channel: usize,
    dm: &mut Vec<MatrixFull<f64>>,
    mo: &mut [MatrixFull<f64>; 2],
    occ: &mut [Vec<f64>; 2],
    iop: usize
) -> Vec<f64>ⓘNotable traits for Vec<u8, A>`impl<A> Write for Vec<u8, A>where     A: Allocator,`

Trait Implementations

impl Clone for DFA4REST

fn clone(&self) -> DFA4REST

Returns a copy of the value. Read more

1.0.0 · source

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

Performs copy-assignment from source. Read more

Auto Trait Implementations

impl RefUnwindSafe for DFA4REST

impl Send for DFA4REST

impl Sync for DFA4REST

impl Unpin for DFA4REST

impl UnwindSafe for DFA4REST

Blanket Implementations

impl<T> Any for Twhere
T: 'static + ?Sized,

fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

impl<T> Borrow<T> for Twhere
T: ?Sized,

const: unstable · source

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Immutably borrows from an owned value. Read more

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T: ?Sized,

const: unstable · source

fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more

impl<T> From<T> for T

const: unstable · source

fn from(t: T) -> T

Returns the argument unchanged.

impl<T> Instrument for T

fn instrument(self, span: Span) -> Instrumented<Self>

Instruments this type with the provided Span, returning an Instrumented wrapper. Read more

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U: From<T>,

const: unstable · source

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unsafe fn init(init: <T as Pointable>::Init) -> usize

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Mutably dereferences the given pointer. Read more

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Drops the object pointed to by the given pointer. Read more

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type Output = T

Should always be Self

impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,

fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct self from the equivalent element of its superset. Read more

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Checks if self is actually part of its subset T (and can be converted to it).

fn to_subset_unchecked(&self) -> SS

Use with care! Same as self.to_subset but without any property checks. Always succeeds.

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The inclusion map: converts self to the equivalent element of its superset.

impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,

fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct self from the equivalent element of its superset. Read more

fn is_in_subset(&self) -> bool

Checks if self is actually part of its subset T (and can be converted to it).

unsafe fn to_subset_unchecked(&self) -> SS

Use with care! Same as self.to_subset but without any property checks. Always succeeds.

fn from_subset(element: &SS) -> SP

The inclusion map: converts self to the equivalent element of its superset.

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T: Clone,

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U: Into<T>,

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const: unstable · source

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U: TryFrom<T>,

type Error = <U as TryFrom<T>>::Error

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const: unstable · source

fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

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V: MultiLane<T>,

fn vzip(self) -> V

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S: Into<Dispatch>,

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