use rstsr_core::prelude_dev::*;
pub fn lebedev_rule<B>(n: usize, device: &B) -> LebedevQuad<B>
where
B: DeviceAPI<f64> + LebedevRuleAPI,
{
device.lebedev_rule_f(n).rstsr_unwrap()
}
pub fn lebedev_rule_f<B>(n: usize, device: &B) -> Result<LebedevQuad<B>>
where
B: DeviceAPI<f64> + LebedevRuleAPI,
{
device.lebedev_rule_f(n)
}
pub fn lebedev_rule_from_degree<B>(degree: usize, device: &B) -> LebedevQuad<B>
where
B: DeviceAPI<f64> + LebedevRuleAPI,
{
lebedev_rule_from_degree_f(degree, device).rstsr_unwrap()
}
pub fn lebedev_rule_from_degree_f<B>(degree: usize, device: &B) -> Result<LebedevQuad<B>>
where
B: DeviceAPI<f64> + LebedevRuleAPI,
{
let order =
lebedev_degree_to_order(degree).map_err(|_| rstsr_error!(InvalidValue, "Invalid Lebedev degree {degree}"))?;
lebedev_rule_f(order, device)
}
pub trait LebedevRuleAPI
where
Self: DeviceAPI<f64>,
{
fn lebedev_rule_f(&self, n: usize) -> Result<LebedevQuad<Self>>;
fn lebedev_rule(&self, n: usize) -> LebedevQuad<Self> {
self.lebedev_rule_f(n).rstsr_unwrap()
}
}
pub struct LebedevQuad<B>
where
B: DeviceAPI<f64>,
{
pub quads: Tensor<f64, B, IxD>,
pub weights: Tensor<f64, B, IxD>,
}
impl<B> From<LebedevQuad<B>> for (Tensor<f64, B, IxD>, Tensor<f64, B, IxD>)
where
B: DeviceAPI<f64>,
{
fn from(value: LebedevQuad<B>) -> Self {
(value.quads, value.weights)
}
}
pub fn lebedev_order_to_degree(n: usize) -> Result<usize> {
let order = match n {
3 => 6,
5 => 14,
7 => 26,
9 => 38,
11 => 50,
13 => 74,
15 => 86,
17 => 110,
19 => 146,
21 => 170,
23 => 194,
25 => 230,
27 => 266,
29 => 302,
31 => 350,
35 => 434,
41 => 590,
47 => 770,
53 => 974,
59 => 1202,
65 => 1454,
71 => 1730,
77 => 2030,
83 => 2354,
89 => 2702,
95 => 3074,
101 => 3470,
107 => 3890,
113 => 4334,
119 => 4802,
125 => 5294,
131 => 5810,
_ => 0,
};
if order == 0 {
rstsr_raise!(InvalidValue)
} else {
Ok(order)
}
}
pub fn lebedev_degree_to_order(n: usize) -> Result<usize> {
let order = match n {
6 => 3,
14 => 5,
26 => 7,
38 => 9,
50 => 11,
74 => 13,
86 => 15,
110 => 17,
146 => 19,
170 => 21,
194 => 23,
230 => 25,
266 => 27,
302 => 29,
350 => 31,
434 => 35,
590 => 41,
770 => 47,
974 => 53,
1202 => 59,
1454 => 65,
1730 => 71,
2030 => 77,
2354 => 83,
2702 => 89,
3074 => 95,
3470 => 101,
3890 => 107,
4334 => 113,
4802 => 119,
5294 => 125,
5810 => 131,
_ => 0,
};
if order == 0 {
rstsr_raise!(InvalidValue)
} else {
Ok(order)
}
}
#[rustfmt::skip]
#[allow(non_upper_case_globals)]
#[allow(clippy::excessive_precision)]
#[inline]
pub fn lebedev_generate_sph_oh(code: u8, a: f64, b: f64, v: f64, quads: &mut [f64], weights: &mut [f64]) {
match code {
0 => {
const a: f64 = 1.0;
quads[..18].copy_from_slice(&[
a , 0., 0.,
-a , 0., 0.,
0., a , 0.,
0., -a , 0.,
0., 0., a ,
0., 0., -a ,
]);
weights[..6].fill(v);
},
1 => {
const a: f64 = core::f64::consts::FRAC_1_SQRT_2;
quads[..36].copy_from_slice(&[
0., a , a ,
0., -a , a ,
0., a , -a ,
0., -a , -a ,
a , 0., a ,
-a , 0., a ,
a , 0., -a ,
-a , 0., -a ,
a , a , 0.,
-a , a , 0.,
a , -a , 0.,
-a , -a , 0.,
]);
weights[..12].fill(v);
},
2 => {
const a: f64 = 0.577350269189625764509148780501957456_f64;
quads[..24].copy_from_slice(&[
a , a , a ,
-a , a , a ,
a , -a , a ,
-a , -a , a ,
a , a , -a ,
-a , a , -a ,
a , -a , -a ,
-a , -a , -a ,
]);
weights[..8].fill(v);
},
3 => {
let b = (1.0 - 2.0 * a * a).sqrt();
quads[..72].copy_from_slice(&[
a , a , b ,
-a , a , b ,
a , -a , b ,
-a , -a , b ,
a , a , -b ,
-a , a , -b ,
a , -a , -b ,
-a , -a , -b ,
a , b , a ,
-a , b , a ,
a , -b , a ,
-a , -b , a ,
a , b , -a ,
-a , b , -a ,
a , -b , -a ,
-a , -b , -a ,
b , a , a ,
-b , a , a ,
b , -a , a ,
-b , -a , a ,
b , a , -a ,
-b , a , -a ,
b , -a , -a ,
-b , -a , -a ,
]);
weights[..24].fill(v);
},
4 => {
let b = (1.0 - a * a).sqrt();
quads[..72].copy_from_slice(&[
a , b , 0.,
-a , b , 0.,
a , -b , 0.,
-a , -b , 0.,
b , a , 0.,
-b , a , 0.,
b , -a , 0.,
-b , -a , 0.,
a , 0., b ,
-a , 0., b ,
a , 0., -b ,
-a , 0., -b ,
b , 0., a ,
-b , 0., a ,
b , 0., -a ,
-b , 0., -a ,
0., a , b ,
0., -a , b ,
0., a , -b ,
0., -a , -b ,
0., b , a ,
0., -b , a ,
0., b , -a ,
0., -b , -a ,
]);
weights[..24].fill(v);
},
5 => {
let c = (1.0 - a * a - b * b).sqrt();
quads[..144].copy_from_slice(&[
a , b , c ,
-a , b , c ,
a , -b , c ,
-a , -b , c ,
a , b , -c ,
-a , b , -c ,
a , -b , -c ,
-a , -b , -c ,
a , c , b ,
-a , c , b ,
a , -c , b ,
-a , -c , b ,
a , c , -b ,
-a , c , -b ,
a , -c , -b ,
-a , -c , -b ,
b , a , c ,
-b , a , c ,
b , -a , c ,
-b , -a , c ,
b , a , -c ,
-b , a , -c ,
b , -a , -c ,
-b , -a , -c ,
b , c , a ,
-b , c , a ,
b , -c , a ,
-b , -c , a ,
b , c , -a ,
-b , c , -a ,
b , -c , -a ,
-b , -c , -a ,
c , a , b ,
-c , a , b ,
c , -a , b ,
-c , -a , b ,
c , a , -b ,
-c , a , -b ,
c , -a , -b ,
-c , -a , -b ,
c , b , a ,
-c , b , a ,
c , -b , a ,
-c , -b , a ,
c , b , -a ,
-c , b , -a ,
c , -b , -a ,
-c , -b , -a ,
]);
weights[..48].fill(v);
}
_ => unreachable!()
}
}
#[rustfmt::skip]
#[allow(clippy::excessive_precision)]
pub fn lebedev_make_angular_grid(degree: usize) -> Result<(Vec<f64>, Vec<f64>)> {
let grid_table: &[(u8, [f64; 3])] = match degree {
6 => &[
(0, [ 0.0 , 0.0 , 1.6666666666666671e-01]),
],
14 => &[
(0, [ 0.0 , 0.0 , 6.6666666666666666e-02]),
(2, [ 0.0 , 0.0 , 7.4999999999999997e-02]),
],
26 => &[
(0, [ 0.0 , 0.0 , 4.7619047619047623e-02]),
(1, [ 0.0 , 0.0 , 3.8095238095238099e-02]),
(2, [ 0.0 , 0.0 , 3.2142857142857140e-02]),
],
38 => &[
(0, [ 0.0 , 0.0 , 9.5238095238095247e-03]),
(2, [ 0.0 , 0.0 , 3.2142857142857140e-02]),
(4, [ 4.5970084338098310e-01, 0.0 , 2.8571428571428571e-02]),
],
50 => &[
(0, [ 0.0 , 0.0 , 1.2698412698412700e-02]),
(1, [ 0.0 , 0.0 , 2.2574955908289240e-02]),
(2, [ 0.0 , 0.0 , 2.1093750000000001e-02]),
(3, [ 3.0151134457776357e-01, 0.0 , 2.0173335537918870e-02]),
],
74 => &[
(0, [ 0.0 , 0.0 , 5.1306717973384638e-04]),
(1, [ 0.0 , 0.0 , 1.6604069565742039e-02]),
(2, [ 0.0 , 0.0 , -2.9586038961038959e-02]),
(3, [ 4.8038446141526142e-01, 0.0 , 2.6576207082159461e-02]),
(4, [ 3.2077264898077640e-01, 0.0 , 1.6522170993715710e-02]),
],
86 => &[
(0, [ 0.0 , 0.0 , 1.1544011544011541e-02]),
(2, [ 0.0 , 0.0 , 1.1943909085856280e-02]),
(3, [ 3.6960284645415020e-01, 0.0 , 1.1110555710603400e-02]),
(3, [ 6.9435400660266644e-01, 0.0 , 1.1876501294537141e-02]),
(4, [ 3.7424303909034118e-01, 0.0 , 1.1812303746904481e-02]),
],
110 => &[
(0, [ 0.0 , 0.0 , 3.8282704949371619e-03]),
(2, [ 0.0 , 0.0 , 9.7937375124875128e-03]),
(3, [ 1.8511563534473621e-01, 0.0 , 8.2117372831911114e-03]),
(3, [ 6.9042104838229224e-01, 0.0 , 9.9428148911781030e-03]),
(3, [ 3.9568947305594188e-01, 0.0 , 9.5954713360709622e-03]),
(4, [ 4.7836902881215021e-01, 0.0 , 9.6949963616630285e-03]),
],
146 => &[
(0, [ 0.0 , 0.0 , 5.9963136886213809e-04]),
(1, [ 0.0 , 0.0 , 7.3729997186207557e-03]),
(2, [ 0.0 , 0.0 , 7.2105153601444878e-03]),
(3, [ 6.7644104001142635e-01, 0.0 , 7.1163554931175550e-03]),
(3, [ 4.1749612279654530e-01, 0.0 , 6.7538294863144768e-03]),
(3, [ 1.5746766720390820e-01, 0.0 , 7.5743941590540338e-03]),
(5, [ 1.4035538117131829e-01, 4.4933283232695570e-01, 6.9910873533032616e-03]),
],
170 => &[
(0, [ 0.0 , 0.0 , 5.5448429020373653e-03]),
(1, [ 0.0 , 0.0 , 6.0713327706707516e-03]),
(2, [ 0.0 , 0.0 , 6.3836747735150929e-03]),
(3, [ 2.5512526211141340e-01, 0.0 , 5.1833875877477899e-03]),
(3, [ 6.7436014603627659e-01, 0.0 , 6.3179290098137253e-03]),
(3, [ 4.3189106967194102e-01, 0.0 , 6.2016700065890768e-03]),
(4, [ 2.6139313603359882e-01, 0.0 , 5.4771433851373477e-03]),
(5, [ 4.9904531617960368e-01, 1.4466307443251150e-01, 5.9683839876811563e-03]),
],
194 => &[
(0, [ 0.0 , 0.0 , 1.7823404472446110e-03]),
(1, [ 0.0 , 0.0 , 5.7169059499771017e-03]),
(2, [ 0.0 , 0.0 , 5.5733831788487382e-03]),
(3, [ 6.7129734426952259e-01, 0.0 , 5.6087040825879972e-03]),
(3, [ 2.8924656275754390e-01, 0.0 , 5.1582377118053833e-03]),
(3, [ 4.4469331787174371e-01, 0.0 , 5.5187714672736143e-03]),
(3, [ 1.2993354476500671e-01, 0.0 , 4.1067770281693937e-03]),
(4, [ 3.4577021976112832e-01, 0.0 , 5.0518460646148079e-03]),
(5, [ 1.5904171053835300e-01, 8.3603601548245887e-01, 5.5302489162330944e-03]),
],
230 => &[
(0, [ 0.0 , 0.0 , -5.5226399197273249e-02]),
(2, [ 0.0 , 0.0 , 4.4502746074452258e-03]),
(3, [ 4.4920446873976111e-01, 0.0 , 4.4968410679214043e-03]),
(3, [ 2.5204194902102012e-01, 0.0 , 5.0491534504787496e-03]),
(3, [ 6.9819066584472422e-01, 0.0 , 3.9764080180518828e-03]),
(3, [ 6.5874052434609598e-01, 0.0 , 4.4014006503810144e-03]),
(3, [ 4.0385440500976602e-02, 0.0 , 1.7245443505444009e-02]),
(4, [ 5.8238423097155845e-01, 0.0 , 4.2310830953573427e-03]),
(4, [ 3.5458773905186880e-01, 0.0 , 5.1980698640643986e-03]),
(5, [ 2.2721818089981871e-01, 4.8646615358866468e-01, 4.6957209725688826e-03]),
],
266 => &[
(0, [ 0.0 , 0.0 , -1.3137691273269519e-03]),
(1, [ 0.0 , 0.0 , -2.5227287048593360e-03]),
(2, [ 0.0 , 0.0 , 4.1868538817005831e-03]),
(3, [ 7.0393733915854750e-01, 0.0 , 5.3151679778108852e-03]),
(3, [ 1.0125262485724140e-01, 0.0 , 4.0471423770862191e-03]),
(3, [ 4.6474487264205389e-01, 0.0 , 4.1124823944069903e-03]),
(3, [ 3.2774206549716289e-01, 0.0 , 3.5955848997587820e-03]),
(3, [ 6.6203386636999739e-01, 0.0 , 4.2561313514281581e-03]),
(4, [ 8.5065080835203988e-01, 0.0 , 4.2295827006472398e-03]),
(5, [ 3.2334845426928988e-01, 1.1531120110097010e-01, 4.0809142257805051e-03]),
(5, [ 2.3147901587126010e-01, 5.2449392409223650e-01, 4.0714675938309641e-03]),
],
302 => &[
(0, [ 0.0 , 0.0 , 8.5459117251281483e-04]),
(2, [ 0.0 , 0.0 , 3.5991192850255709e-03]),
(3, [ 3.5156403455701052e-01, 0.0 , 3.4497884243058830e-03]),
(3, [ 6.5663294102196124e-01, 0.0 , 3.6048226014198819e-03]),
(3, [ 4.7290541325810048e-01, 0.0 , 3.5767296617433670e-03]),
(3, [ 9.6183085226147838e-02, 0.0 , 2.3521014136891642e-03]),
(3, [ 2.2196452362941779e-01, 0.0 , 3.1089531224136749e-03]),
(3, [ 7.0117664160895454e-01, 0.0 , 3.6500458076772551e-03]),
(4, [ 2.6441528870606629e-01, 0.0 , 2.9823449631718041e-03]),
(4, [ 5.7189558918789607e-01, 0.0 , 3.6008209322164601e-03]),
(5, [ 2.5100347517704652e-01, 8.0007274940739515e-01, 3.5715405542733870e-03]),
(5, [ 1.2335485325833270e-01, 4.1277240831685308e-01, 3.3923122050061698e-03]),
],
350 => &[
(0, [ 0.0 , 0.0 , 3.0067967494539359e-03]),
(2, [ 0.0 , 0.0 , 3.0506277456507709e-03]),
(3, [ 7.0689654639123156e-01, 0.0 , 1.6211046002889910e-03]),
(3, [ 4.7946826257120251e-01, 0.0 , 3.0057014849017519e-03]),
(3, [ 1.9275331548780189e-01, 0.0 , 2.9909925296537740e-03]),
(3, [ 6.9303579613271227e-01, 0.0 , 2.9821706441075951e-03]),
(3, [ 3.6083021155200912e-01, 0.0 , 2.7215642373109921e-03]),
(3, [ 6.4984861614961686e-01, 0.0 , 3.0335137958111412e-03]),
(4, [ 1.9329450132303391e-01, 0.0 , 3.0079495552185328e-03]),
(4, [ 3.8004949198993032e-01, 0.0 , 2.8819646030553070e-03]),
(5, [ 2.8995588254995741e-01, 7.9345378565823155e-01, 2.9583576265356962e-03]),
(5, [ 9.6841214551039570e-02, 8.2808015066868623e-01, 3.0360200264070878e-03]),
(5, [ 1.8334346470416590e-01, 9.0746582653051266e-01, 2.8321874039263029e-03]),
],
434 => &[
(0, [ 0.0 , 0.0 , 5.2658979682244358e-04]),
(1, [ 0.0 , 0.0 , 2.5482199720026069e-03]),
(2, [ 0.0 , 0.0 , 2.5123174189273069e-03]),
(3, [ 6.9093463075091111e-01, 0.0 , 2.5304038011863552e-03]),
(3, [ 1.7748360546091579e-01, 0.0 , 2.0142790209185281e-03]),
(3, [ 4.9143426377847460e-01, 0.0 , 2.5017251684029359e-03]),
(3, [ 6.4566647074242556e-01, 0.0 , 2.5132671745975639e-03]),
(3, [ 2.8612890103076383e-01, 0.0 , 2.3026947822274162e-03]),
(3, [ 7.5680843671780185e-02, 0.0 , 1.4624956215946140e-03]),
(3, [ 3.9272597633680018e-01, 0.0 , 2.4453734373129799e-03]),
(4, [ 8.8181328777942880e-01, 0.0 , 2.4174423756389810e-03]),
(4, [ 9.7764281111826490e-01, 0.0 , 1.9109512821795321e-03]),
(5, [ 2.0548236964030439e-01, 8.6894603228724121e-01, 2.4169300443247750e-03]),
(5, [ 5.9051570489252714e-01, 7.9992785438572855e-01, 2.5122368545634952e-03]),
(5, [ 5.5501523610768067e-01, 7.7174626269159008e-01, 2.4966440545530861e-03]),
(5, [ 9.3718098585537224e-01, 3.3443631453434552e-01, 2.2366077604378488e-03]),
],
590 => &[
(0, [ 0.0 , 0.0 , 3.0951212953061872e-04]),
(2, [ 0.0 , 0.0 , 1.8523796985974890e-03]),
(3, [ 7.0409549382274694e-01, 0.0 , 1.8717906392777439e-03]),
(3, [ 6.8077440664552435e-01, 0.0 , 1.8588125854383170e-03]),
(3, [ 6.3725469392587519e-01, 0.0 , 1.8520288282962130e-03]),
(3, [ 5.0444197078003583e-01, 0.0 , 1.8467159561512420e-03]),
(3, [ 4.2157617840109668e-01, 0.0 , 1.8184717781627689e-03]),
(3, [ 3.3179207364721230e-01, 0.0 , 1.7495646572811541e-03]),
(3, [ 2.3847367014218870e-01, 0.0 , 1.6172106472544111e-03]),
(3, [ 1.4590364491577629e-01, 0.0 , 1.3847372348516919e-03]),
(3, [ 6.0950341155071960e-02, 0.0 , 9.7643311650510501e-04]),
(4, [ 6.1168434420098761e-01, 0.0 , 1.8571611967740779e-03]),
(4, [ 3.9647553481998582e-01, 0.0 , 1.7051539963958641e-03]),
(4, [ 1.7247820099077241e-01, 0.0 , 1.3003216858860479e-03]),
(5, [ 5.6102638086220602e-01, 3.5182809277335192e-01, 1.8428664729052860e-03]),
(5, [ 4.7423928425519801e-01, 2.6347166559379498e-01, 1.8026589343774510e-03]),
(5, [ 5.9841264978853803e-01, 1.8166408403602091e-01, 1.8498305604436600e-03]),
(5, [ 3.7910354076955632e-01, 1.7207952256568779e-01, 1.7139045071067091e-03]),
(5, [ 2.7786731905862438e-01, 8.2130215819325114e-02, 1.5552136033968079e-03]),
(5, [ 5.0335642710751172e-01, 8.9992058420748755e-02, 1.8022391280085250e-03]),
],
770 => &[
(0, [ 0.0 , 0.0 , 2.1929420881811840e-04]),
(1, [ 0.0 , 0.0 , 1.4364336173190799e-03]),
(2, [ 0.0 , 0.0 , 1.4219403443358771e-03]),
(3, [ 5.0872044105023599e-02, 0.0 , 6.7981235110505021e-04]),
(3, [ 1.2281987901788310e-01, 0.0 , 9.9131842352949114e-04]),
(3, [ 2.0268908144087860e-01, 0.0 , 1.1802078332389489e-03]),
(3, [ 2.8477451564642942e-01, 0.0 , 1.2965996020809210e-03]),
(3, [ 3.6567190789780257e-01, 0.0 , 1.3658714274283161e-03]),
(3, [ 4.4282648867134689e-01, 0.0 , 1.4029886047753251e-03]),
(3, [ 5.1406196272497351e-01, 0.0 , 1.4186455635956090e-03]),
(3, [ 6.3064012191668029e-01, 0.0 , 1.4213767418516619e-03]),
(3, [ 6.7168833320226118e-01, 0.0 , 1.4239964754909620e-03]),
(3, [ 6.9797926853368808e-01, 0.0 , 1.4315540421785671e-03]),
(4, [ 1.4468656741953090e-01, 0.0 , 9.2544014998653678e-04]),
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(5, [ 5.7572760409722534e-01, 3.0269917525754399e-02, 2.0555493876446679e-04]),
(5, [ 6.0902658231397555e-01, 6.0784022978707698e-02, 2.0718718502676540e-04]),
(5, [ 6.4067353443876607e-01, 9.1354599841766360e-02, 2.0828566004319651e-04]),
(5, [ 6.7063979277937091e-01, 1.2180241559665900e-01, 2.0887058588193579e-04]),
(5, [ 6.4350196744266652e-01, 3.0526083576606390e-02, 2.0839958675363221e-04]),
(5, [ 6.7472186763756814e-01, 6.1121857739830893e-02, 2.0905097128896371e-04]),
],
5810 => &[
(0, [ 0.0 , 0.0 , 9.7353479461754856e-06]),
(1, [ 0.0 , 0.0 , 1.9075812418031671e-04]),
(2, [ 0.0 , 0.0 , 1.9010595467375781e-04]),
(3, [ 1.1823616624002770e-02, 0.0 , 3.9264245389192123e-05]),
(3, [ 3.0621450091389581e-02, 0.0 , 6.6679054672943815e-05]),
(3, [ 5.3297940368342428e-02, 0.0 , 8.8688913150191355e-05]),
(3, [ 7.8481655328622196e-02, 0.0 , 1.0663060009588719e-04]),
(3, [ 1.0540381576362010e-01, 0.0 , 1.2145067433361280e-04]),
(3, [ 1.3355777977662109e-01, 0.0 , 1.3380546816408711e-04]),
(3, [ 1.6257699555022520e-01, 0.0 , 1.4416770236285039e-04]),
(3, [ 1.9217871934127920e-01, 0.0 , 1.5288802008265570e-04]),
(3, [ 2.2213405346905479e-01, 0.0 , 1.6023306237736089e-04]),
(3, [ 2.5225049127911320e-01, 0.0 , 1.6641026534452440e-04]),
(3, [ 2.8236108606796972e-01, 0.0 , 1.7158458540113229e-04]),
(3, [ 3.1231739662675601e-01, 0.0 , 1.7589010001330691e-04]),
(3, [ 3.4198470369537892e-01, 0.0 , 1.7943824852567359e-04]),
(3, [ 3.7123864569997578e-01, 0.0 , 1.8232381067574070e-04]),
(3, [ 3.9996276498768280e-01, 0.0 , 1.8462932529599759e-04]),
(3, [ 4.2804664586480928e-01, 0.0 , 1.8642840793230980e-04]),
(3, [ 4.5538443601857109e-01, 0.0 , 1.8778826946269140e-04]),
(3, [ 4.8187360944378338e-01, 0.0 , 1.8877163218520250e-04]),
(3, [ 5.0741387092606294e-01, 0.0 , 1.8943816381756731e-04]),
(3, [ 5.3190613045707069e-01, 0.0 , 1.8984548995336291e-04]),
(3, [ 5.5525149786772865e-01, 0.0 , 1.9004979295778149e-04]),
(3, [ 5.9810090252461834e-01, 0.0 , 1.9006715019240919e-04]),
(3, [ 6.1739901922281160e-01, 0.0 , 1.8998375555335099e-04]),
(3, [ 6.3513652394111308e-01, 0.0 , 1.8990141131562289e-04]),
(3, [ 6.5120102282271997e-01, 0.0 , 1.8985812577051059e-04]),
(3, [ 6.6547583639481200e-01, 0.0 , 1.8988047560957529e-04]),
(3, [ 6.7784104148533697e-01, 0.0 , 1.8997936104264021e-04]),
(3, [ 6.8817608874841096e-01, 0.0 , 1.9014645548441169e-04]),
(3, [ 6.9636452670945981e-01, 0.0 , 1.9035332462595420e-04]),
(3, [ 7.0230106171535789e-01, 0.0 , 1.9055561584632280e-04]),
(3, [ 7.0590046366287529e-01, 0.0 , 1.9070371556635280e-04]),
(4, [ 3.5524703124725748e-02, 0.0 , 5.9929978442499672e-05]),
(4, [ 9.1511766208412837e-02, 0.0 , 9.7490593824569775e-05]),
(4, [ 1.5661979300689799e-01, 0.0 , 1.2416808045991580e-04]),
(4, [ 2.2654675992719070e-01, 0.0 , 1.4376261542993601e-04]),
(4, [ 2.9882423185813611e-01, 0.0 , 1.5842000547939021e-04]),
(4, [ 3.7174824197038858e-01, 0.0 , 1.6944365509827440e-04]),
(4, [ 4.4400944917588892e-01, 0.0 , 1.7766170140181081e-04]),
(4, [ 5.1453370967566425e-01, 0.0 , 1.8361324344400769e-04]),
(4, [ 5.8240536728602299e-01, 0.0 , 1.8764947270759829e-04]),
(4, [ 6.4682839610433696e-01, 0.0 , 1.8999065353364819e-04]),
(5, [ 6.0959642591043729e-02, 1.7878282753429311e-02, 8.1432528207673498e-05]),
(5, [ 8.8119622709593878e-02, 3.9538887407920963e-02, 9.9988598908877277e-05]),
(5, [ 1.1659367224288310e-01, 6.3781217977229895e-02, 1.1561994030683590e-04]),
(5, [ 1.4602328570317849e-01, 8.9858908137450372e-02, 1.2876320926355131e-04]),
(5, [ 1.7611971101817550e-01, 1.1726065105761620e-01, 1.3983786433651390e-04]),
(5, [ 2.0664711904637181e-01, 1.4561028769709949e-01, 1.4918764684173909e-04]),
(5, [ 2.3740760263281521e-01, 1.7461538230117751e-01, 1.5708556791754560e-04]),
(5, [ 2.6823054743370511e-01, 2.0403830702955841e-01, 1.6374839481037750e-04]),
(5, [ 2.9896533121423691e-01, 2.3367886340036981e-01, 1.6935005666328430e-04]),
(5, [ 3.2947627527722090e-01, 2.6336327526542191e-01, 1.7403227693936330e-04]),
(5, [ 3.5963908872760858e-01, 2.9293690980516007e-01, 1.7791266372782960e-04]),
(5, [ 3.8933830463988123e-01, 3.2225927852755121e-01, 1.8109081088354121e-04]),
(5, [ 4.1846537893583469e-01, 3.5120047911957430e-01, 1.8365291326001901e-04]),
(5, [ 4.4691723190761662e-01, 3.7963856776845373e-01, 1.8567528417773790e-04]),
(5, [ 4.7459508132769762e-01, 4.0745753782638788e-01, 1.8722705666068321e-04]),
(5, [ 5.0140346014102621e-01, 4.3454569060278281e-01, 1.8837226455913070e-04]),
(5, [ 5.2724934045512395e-01, 4.6079425152051340e-01, 1.8917143245252970e-04]),
(5, [ 5.5204130518463657e-01, 4.8609612841817201e-01, 1.8968274804501459e-04]),
(5, [ 5.7568872375030766e-01, 5.1034473953427895e-01, 1.8996284170595280e-04]),
(5, [ 1.2250394305883520e-01, 2.1364559226557930e-02, 1.1233018290016690e-04]),
(5, [ 1.5391132173213720e-01, 4.5209261661371881e-02, 1.2536988267112769e-04]),
(5, [ 1.8562130986377121e-01, 7.0864681778648186e-02, 1.3662661176785311e-04]),
(5, [ 2.1749987280351310e-01, 9.7852394887729177e-02, 1.4627368561069180e-04]),
(5, [ 2.4941283369383299e-01, 1.2581063962672101e-01, 1.5450764666854119e-04]),
(5, [ 2.8123215621434799e-01, 1.5445291250470011e-01, 1.6150962808140069e-04]),
(5, [ 3.1283722764561112e-01, 1.8354335122027529e-01, 1.6743666397417591e-04]),
(5, [ 3.4411451601779730e-01, 2.1288132586195849e-01, 1.7242250024379001e-04]),
(5, [ 3.7495677148535100e-01, 2.4229137348808291e-01, 1.7658108229872879e-04]),
(5, [ 4.0526217320156099e-01, 2.7161637483914530e-01, 1.8001041260107511e-04]),
(5, [ 4.3493354535223849e-01, 3.0071276712402800e-01, 1.8279604373312841e-04]),
(5, [ 4.6387766415249648e-01, 3.2944706772164789e-01, 1.8501403007163079e-04]),
(5, [ 4.9200464104626868e-01, 3.5769325436991550e-01, 1.8673335073949381e-04]),
(5, [ 5.1922735548617038e-01, 3.8533070597577640e-01, 1.8801786886382891e-04]),
(5, [ 5.4546090811365222e-01, 4.1224250444526939e-01, 1.8892789256547580e-04]),
(5, [ 5.7062206614241395e-01, 4.3831395877810270e-01, 1.8952138325073459e-04]),
(5, [ 5.9462867551815179e-01, 4.6343125363005527e-01, 1.8985482773974200e-04]),
(5, [ 1.9053707909242951e-01, 2.3713115377819789e-02, 1.3491059359373411e-04]),
(5, [ 2.2425187177480091e-01, 4.9178780592548058e-02, 1.4440600683693260e-04]),
(5, [ 2.5771908080259359e-01, 7.5954989604951423e-02, 1.5267973909300080e-04]),
(5, [ 2.9087245349271867e-01, 1.0369910831911000e-01, 1.5982087714064741e-04]),
(5, [ 3.2363540200562191e-01, 1.3213485844502340e-01, 1.6593543686153309e-04]),
(5, [ 3.5592673593045432e-01, 1.6103165713147891e-01, 1.7112799109464399e-04]),
(5, [ 3.8766371236769559e-01, 1.9019120803957071e-01, 1.7549527256014401e-04]),
(5, [ 4.1876367052188418e-01, 2.1943849501379500e-01, 1.7912478508025291e-04]),
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(5, [ 4.7872709324254448e-01, 2.7757689318123352e-01, 1.8447885245484490e-04]),
(5, [ 5.0743151530555741e-01, 3.0618637865911202e-01, 1.8634094817062200e-04]),
(5, [ 5.3518105077383360e-01, 3.3431447181525559e-01, 1.8774330087950681e-04]),
(5, [ 5.6190010259753809e-01, 3.6183627290284270e-01, 1.8874445437052319e-04]),
(5, [ 5.8751440352680462e-01, 3.8862975836204078e-01, 1.8940098293750059e-04]),
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(5, [ 2.9681497432379489e-01, 5.2081070185439893e-02, 1.5877405574835429e-04]),
(5, [ 3.3104515048604882e-01, 7.9718284708855988e-02, 1.6490933822740971e-04]),
(5, [ 3.6462155673766761e-01, 1.0804659991779270e-01, 1.7019152161932649e-04]),
(5, [ 3.9749167852793599e-01, 1.3684138493666290e-01, 1.7468477531440649e-04]),
(5, [ 4.2959674037720291e-01, 1.6590731847635590e-01, 1.7845555120075699e-04]),
(5, [ 4.6087428544734471e-01, 1.9507037304546140e-01, 1.8156875621121740e-04]),
(5, [ 4.9125988589499031e-01, 2.2417211443767240e-01, 1.8408643706633020e-04]),
(5, [ 5.2068827589455580e-01, 2.5306552554064887e-01, 1.8606767853900059e-04]),
(5, [ 5.4909409140198195e-01, 2.8161184097310660e-01, 1.8756905837437031e-04]),
(5, [ 5.7641233020255422e-01, 3.0967805045932378e-01, 1.8864532363472249e-04]),
(5, [ 6.0257860042135059e-01, 3.3713483663949873e-01, 1.8935011233296451e-04]),
(5, [ 6.2752919647949557e-01, 3.6385478276943961e-01, 1.8973661845198681e-04]),
(5, [ 3.3481894798617712e-01, 2.6648419355374431e-02, 1.6439088151527361e-04]),
(5, [ 3.6995155458552947e-01, 5.4240000668434950e-02, 1.6963003509077679e-04]),
(5, [ 4.0420030714746691e-01, 8.2519927154308545e-02, 1.7415531038444829e-04]),
(5, [ 4.3753201001826242e-01, 1.1126951824837100e-01, 1.7800152823860919e-04]),
(5, [ 4.6990544903359471e-01, 1.4029641164678161e-01, 1.8121167870771251e-04]),
(5, [ 5.0127398794319522e-01, 1.6942751175842910e-01, 1.8383231580854209e-04]),
(5, [ 5.3158748837549663e-01, 1.9850382353126891e-01, 1.8591131198377370e-04]),
(5, [ 5.6079371096221164e-01, 2.2737656600208930e-01, 1.8749692202216979e-04]),
(5, [ 5.8883932234955205e-01, 2.5590414928497640e-01, 1.8863756126810761e-04]),
(5, [ 6.1567059791601630e-01, 2.8394972519768991e-01, 1.8938195758092761e-04]),
(5, [ 6.4123388090781230e-01, 3.1137910605006902e-01, 1.8977947482567669e-04]),
(5, [ 4.0760512592571668e-01, 2.7577922908584629e-02, 1.7389639265848460e-04]),
(5, [ 4.4237881257915201e-01, 5.5841368349842928e-02, 1.7774423598734661e-04]),
(5, [ 4.7604809173282581e-01, 8.4577720877271431e-02, 1.8100108150687189e-04]),
(5, [ 5.0858387259462967e-01, 1.1359758463592480e-01, 1.8369203182481289e-04]),
(5, [ 5.3995136373912178e-01, 1.4272869047650530e-01, 1.8584894732143279e-04]),
(5, [ 5.7011184336363796e-01, 1.7181127400576349e-01, 1.8750793424965919e-04]),
(5, [ 5.9902405306060214e-01, 2.0069448559853509e-01, 1.8870802391023100e-04]),
(5, [ 6.2664526851396951e-01, 2.2923350905989071e-01, 1.8949057521768219e-04]),
(5, [ 6.5293209714159417e-01, 2.5728715123537138e-01, 1.8989910612006951e-04]),
(5, [ 4.7915838346101258e-01, 2.8260941977359320e-02, 1.8090650164587910e-04]),
(5, [ 5.1303739527969405e-01, 5.6998713596836489e-02, 1.8362971215967990e-04]),
(5, [ 5.4562524296284765e-01, 8.6027125285543946e-02, 1.8584269162418690e-04]),
(5, [ 5.7689563296823854e-01, 1.1517481372212809e-01, 1.8756541011346410e-04]),
(5, [ 6.0681869446990455e-01, 1.4428116541363620e-01, 1.8882407518335030e-04]),
(5, [ 6.3536222480249072e-01, 1.7319303216576801e-01, 1.8964973838669791e-04]),
(5, [ 6.6249270357317969e-01, 2.0176199587560609e-01, 1.9007755302191209e-04]),
(5, [ 5.4849335080284878e-01, 2.8742197559073909e-02, 1.8585250414788140e-04]),
(5, [ 5.8102076821421056e-01, 5.7783121237136949e-02, 1.8762486900779471e-04]),
(5, [ 6.1209551971813525e-01, 8.6952623714395258e-02, 1.8894044390646071e-04]),
(5, [ 6.4169442842943192e-01, 1.1608937670571660e-01, 1.8981685392652900e-04]),
(5, [ 6.6979263917312604e-01, 1.4503788267432510e-01, 1.9027799406617720e-04]),
(5, [ 6.1475943905854880e-01, 2.9049576223414562e-02, 1.8901256417318149e-04]),
(5, [ 6.4553900263567832e-01, 5.8238091526171973e-02, 1.8994346377957511e-04]),
(5, [ 6.7472585883654768e-01, 8.7403848998847150e-02, 1.9045208568317510e-04]),
(5, [ 6.7721357503953472e-01, 2.9199461358081050e-02, 1.9055344987345629e-04]),
],
_ => unreachable!(),
};
const fn code_length(code: u8) -> usize {
match code {
0 => 6,
1 => 12,
2 => 8,
3 => 24,
4 => 24,
5 => 48,
_ => unreachable!(),
}
}
let mut quads = unsafe { uninitialized_vec::<f64>(degree * 3)? };
let mut weights = unsafe { uninitialized_vec::<f64>(degree)? };
let mut index = 0;
for &(code, [a, b, v]) in grid_table.iter() {
let code_len = code_length(code);
let quads_slice = &mut quads[index * 3..index * 3 + code_len * 3];
let weights_slice = &mut weights[index..index + code_len];
lebedev_generate_sph_oh(code, a, b, v, quads_slice, weights_slice);
index += code_len;
}
Ok((quads, weights))
}
#[cfg(test)]
mod test {
use super::*;
#[test]
fn playground() {
let device = DeviceCpuSerial::default();
let time = std::time::Instant::now();
let res = lebedev_rule_from_degree(5810, &device);
let (quads, weights) = res.into();
println!("quads: {quads:?}");
println!("weights: {weights:?}");
println!("Time taken: {:?}", time.elapsed());
}
}