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Fix the sign of vector weighted densities in cartesian and cylindrical geometry #120

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Merged
prehner merged 2 commits into from
Jan 23, 2023
Merged

Fix the sign of vector weighted densities in cartesian and cylindrical geometry #120

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a399311
Fix the sign of vector weighted densities in cartesian and cylindrica…
prehner Jan 22, 2023
9e60ee5
add changelog entry
prehner Jan 22, 2023
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3 changes: 3 additions & 0 deletions feos-dft/CHANGELOG.md
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Expand Up @@ -17,6 +17,9 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
- Renamed the parameter `beta` of the Picard iteration and Anderson mixing solvers to `damping_coefficient`. [#75](https://github.com/feos-org/feos/pull/75)
- Removed generics for units in all structs and traits in favor of static SI units. [#115](https://github.com/feos-org/feos/pull/115)

### Fixed
- Fixed the sign of vector weighted densities in Cartesian and cylindrical geometries. The wrong sign had no effects on the Helmholtz energy and thus on density profiles. [#120](https://github.com/feos-org/feos/pull/120)

## [0.3.2] - 2022-10-13
### Changed
- The 3D DFT functionalities (3D pores, solvation free energy, free-energy-averaged potentials) are hidden behind the new `3d_dft` feature. For the Python package, the feature is always enabled. [#51](https://github.com/feos-org/feos/pull/51)
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14 changes: 7 additions & 7 deletions feos-dft/src/convolver/transform.rs
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Expand Up @@ -5,7 +5,7 @@ use num_dual::*;
use rustdct::{DctNum, DctPlanner, TransformType2And3};
use rustfft::{num_complex::Complex, Fft, FftPlanner};
use std::f64::consts::PI;
use std::ops::{DivAssign, SubAssign};
use std::ops::DivAssign;
use std::sync::Arc;

#[derive(Clone, Copy)]
Expand Down Expand Up @@ -189,10 +189,10 @@ impl<T: DualNum<f64> + DctNum + ScalarOperand> FourierTransform<T> for Spherical
if scalar {
self.sine_transform(&f_r * &self.r_grid, f_k.view_mut(), false);
} else {
self.cosine_transform(&f_r * &self.r_grid, f_k.view_mut(), false);
let mut f_aux = Array::zeros(f_k.raw_dim());
self.sine_transform(f_r, f_aux.view_mut(), false);
f_k.sub_assign(&(&f_aux / &self.k_grid));
self.cosine_transform(&f_r * &self.r_grid, f_aux.view_mut(), false);
self.sine_transform(f_r, f_k.view_mut(), false);
f_k.assign(&(&f_k / &self.k_grid - &f_aux));
}
f_k.assign(&(&f_k / &self.k_grid));
f_k[0] = T::zero();
Expand All @@ -202,10 +202,10 @@ impl<T: DualNum<f64> + DctNum + ScalarOperand> FourierTransform<T> for Spherical
if scalar {
self.sine_transform(&f_k * &self.k_grid, f_r.view_mut(), true);
} else {
self.cosine_transform(&f_k * &self.k_grid, f_r.view_mut(), true);
let mut f_aux = Array::zeros(f_r.raw_dim());
self.sine_transform(f_k, f_aux.view_mut(), true);
f_r.sub_assign(&(&f_aux / &self.r_grid));
self.cosine_transform(&f_k * &self.k_grid, f_aux.view_mut(), true);
self.sine_transform(f_k, f_r.view_mut(), true);
f_r.assign(&(&f_r / &self.r_grid - &f_aux));
}
f_r.assign(&(&f_r / &self.r_grid));
}
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2 changes: 1 addition & 1 deletion feos-dft/src/weight_functions.rs
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Expand Up @@ -116,7 +116,7 @@ impl<T: DualNum<f64>> WeightFunction<T> {
w_i.assign(&match self.shape {
WeightFunctionShape::DeltaVec => {
&rik.mapv(|rik| {
(rik.sph_j0() + rik.sph_j2()) * (-radius.powi(3) * 4.0 * FRAC_PI_3 * p)
(rik.sph_j0() + rik.sph_j2()) * (radius.powi(3) * 4.0 * FRAC_PI_3 * p)
}) * &k_x
}
_ => unreachable!(),
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