pub struct Grids {
pub ao: Option<MatrixFull<f64>>,
pub aop: Option<RIFull<f64>>,
pub weights: Vec<f64>,
pub coordinates: Vec<[f64; 3]>,
pub parallel_balancing: Vec<Range<usize>>,
}Fields
ao: Option<MatrixFull<f64>>aop: Option<RIFull<f64>>weights: Vec<f64>coordinates: Vec<[f64; 3]>parallel_balancing: Vec<Range<usize>>Implementations
sourceimpl Grids
impl Grids
pub fn build(mol: &Molecule) -> Grids
pub fn build_nonstd(
center_coordinates_bohr: Vec<(f64, f64, f64)>,
proton_charges: Vec<i32>,
alpha_min: Vec<HashMap<usize, f64>>,
alpha_max: Vec<f64>
) -> Grids
pub fn formated_output(&self)
pub fn prepare_tabulated_ao(&mut self, mol: &Molecule)
pub fn prepare_tabulated_ao_rayon_v02(&mut self, mol: &Molecule)
pub fn prepare_tabulated_ao_rayon(&mut self, mol: &Molecule)
pub fn prepare_tabulated_ao_old(&mut self, mol: &Molecule)
pub fn prepare_tabulated_density_prev(
&self,
dm: &mut Vec<MatrixFull<f64>>,
spin_channel: usize
) -> MatrixFull<f64>
pub fn prepare_tabulated_density(
&mut self,
dm: &mut Vec<MatrixFull<f64>>,
spin_channel: usize
) -> MatrixFull<f64>
pub fn prepare_tabulated_density_2(
&self,
mo: &[MatrixFull<f64>; 2],
occ: &[Vec<f64>; 2],
spin_channel: usize
) -> (MatrixFull<f64>, RIFull<f64>)
pub fn prepare_tabulated_density_slots(
&self,
mo: &[MatrixFull<f64>; 2],
occ: &[Vec<f64>; 2],
spin_channel: usize,
range_grids: Range<usize>
) -> (MatrixFull<f64>, RIFull<f64>)
pub fn prepare_tabulated_rhop(
&self,
dm: &mut Vec<MatrixFull<f64>>,
spin_channel: usize
) -> RIFull<f64>
pub fn evaluate_density(&self, dm: &mut Vec<MatrixFull<f64>>) -> [f64; 2]
Auto Trait Implementations
impl RefUnwindSafe for Grids
impl Send for Grids
impl Sync for Grids
impl Unpin for Grids
impl UnwindSafe for Grids
Blanket Implementations
sourceimpl<T> BorrowMut<T> for Twhere
T: ?Sized,
impl<T> BorrowMut<T> for Twhere
T: ?Sized,
const: unstable · sourcefn borrow_mut(&mut self) -> &mut T
fn borrow_mut(&mut self) -> &mut T
Mutably borrows from an owned value. Read more
sourceimpl<T> Instrument for T
impl<T> Instrument for T
sourcefn instrument(self, span: Span) -> Instrumented<Self>
fn instrument(self, span: Span) -> Instrumented<Self>
sourcefn in_current_span(self) -> Instrumented<Self>
fn in_current_span(self) -> Instrumented<Self>
sourceimpl<T> Instrument for T
impl<T> Instrument for T
sourcefn instrument(self, span: Span) -> Instrumented<Self>
fn instrument(self, span: Span) -> Instrumented<Self>
sourcefn in_current_span(self) -> Instrumented<Self>
fn in_current_span(self) -> Instrumented<Self>
impl<T> Pointable for T
impl<T> Pointable for T
impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
fn to_subset(&self) -> Option<SS>
fn to_subset(&self) -> Option<SS>
The inverse inclusion map: attempts to construct
self from the equivalent element of its
superset. Read morefn is_in_subset(&self) -> bool
fn is_in_subset(&self) -> bool
Checks if
self is actually part of its subset T (and can be converted to it).fn to_subset_unchecked(&self) -> SS
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
fn from_subset(element: &SS) -> SP
The inclusion map: converts
self to the equivalent element of its superset.impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
fn to_subset(&self) -> Option<SS>
fn to_subset(&self) -> Option<SS>
The inverse inclusion map: attempts to construct
self from the equivalent element of its
superset. Read morefn is_in_subset(&self) -> bool
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
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
fn from_subset(element: &SS) -> SP
The inclusion map: converts
self to the equivalent element of its superset.