fixing PW; setting up PC+

I've put things together to run so I can calculate setschenow constants.
Fixed PW, forgot to use the inverse intramolecular correlations and setting the prefactor to negative.
Next is just doing the pressure calculations and then computing PC+.
Will compute it for HNC, GF, KH and PW.

src/drivers/rism.rs

@@ -16,7 +16,7 @@ use crate::structure::system::Species;
 use flate2::{read, write, Compression};
 use log::{debug, info, trace, warn};
 use ndarray::{Array, Array1, Array2, Array3, Axis, Zip};
-
+use pyo3::prelude::*;
 use std::cell::RefCell;
 use std::f64::consts::PI;
 use std::fs;
@@ -33,7 +33,7 @@ pub enum Verbosity {
     VeryVerbose,
 }
 
-// #[pyclass]
+#[pyclass(unsendable)]
 #[derive(Clone, Debug)]
 pub struct RISMDriver {
     pub name: String,

src/lib.rs

@@ -38,6 +38,6 @@ impl Calculator {
 /// import the module.
 #[pymodule]
 fn librism(_py: Python<'_>, m: &PyModule) -> PyResult<()> {
-    m.add_class::<PyCalculator>()?;
+    m.add_class::<RISMDriver>()?;
     Ok(())
 }

src/thermodynamics/thermo.rs

@@ -301,7 +301,7 @@ fn pw_functional_impl(
         .par_for_each(|mut h_out, h, wu, wv| {
             let wv_inv = wv.inv().expect("inverted solvent intramolecular matrix");
             let wu_inv = wu.inv().expect("inverted solute intramolecular matrix");
-            h_out.assign(&wu.dot(&h).dot(&wv).dot(density));
+            h_out.assign(&wu_inv.dot(&h).dot(&wv_inv).dot(density));
         });
 
     Zip::from(h_bar_uv_k.lanes(Axis(0)))
@@ -326,7 +326,7 @@ fn pw_functional_impl(
         .for_each(|mut o, h_bar, c, h, ri| {
             let r2 = &ri * &ri;
             let integrand = &c + (0.5 * &c * &h) - (0.5 * &h_bar * &h);
-            o.assign(&(4.0 * PI * &(r2 * integrand).dot(density)));
+            o.assign(&(-4.0 * PI * &(r2 * integrand).dot(density)));
         });
     _out.sum_axis(Axis(2)).sum_axis(Axis(1))
 }