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Better validation of cutoff & atomic_gaussian_width #228

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Sep 6, 2023
Merged

Better validation of cutoff & atomic_gaussian_width #228

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4 changes: 2 additions & 2 deletions rascaline/src/calculators/lode/radial_integral/gto.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -31,13 +31,13 @@ impl LodeRadialIntegralGtoParameters {
));
}

if self.cutoff < 0.0 || !self.cutoff.is_finite() {
if self.cutoff <= 1e-16 || !self.cutoff.is_finite() {
return Err(Error::InvalidParameter(
"cutoff must be a positive number for GTO radial integral".into()
));
}

if self.atomic_gaussian_width < 0.0 || !self.atomic_gaussian_width.is_finite() {
if self.atomic_gaussian_width <= 1e-16 || !self.atomic_gaussian_width.is_finite() {
return Err(Error::InvalidParameter(
"atomic_gaussian_width must be a positive number for GTO radial integral".into()
));
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4 changes: 2 additions & 2 deletions rascaline/src/calculators/soap/radial_integral/gto.rs
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Original file line number Diff line number Diff line change
Expand Up @@ -29,13 +29,13 @@ impl SoapRadialIntegralGtoParameters {
));
}

if self.cutoff < 0.0 || !self.cutoff.is_finite() {
if self.cutoff <= 1e-16 || !self.cutoff.is_finite() {
return Err(Error::InvalidParameter(
"cutoff must be a positive number for GTO radial integral".into()
));
}

if self.atomic_gaussian_width < 0.0 || !self.atomic_gaussian_width.is_finite() {
if self.atomic_gaussian_width <= 1e-16 || !self.atomic_gaussian_width.is_finite() {
return Err(Error::InvalidParameter(
"atomic_gaussian_width must be a positive number for GTO radial integral".into()
));
Expand Down