reverting to 0943c34

.cargo/config.toml

@@ -1,5 +1,2 @@
 [target.x86_64-unknown-linux-gnu]
 rustflags = ["-Ctarget-cpu=native"]
-
-[stable-x86_64-apple-darwin]
-rustflags = ["-Ctarget-cpu=native"]

cSPCE_DRISM.toml

@@ -3,7 +3,7 @@ temp = 298
 kT = 1.0
 kU = 0.0019872158728366637
 charge_coeff = 167101.0
-npts = 16384
+npts = 1
 radius = 409.6 
 lam = 1
 

pyrism/IntegralEquations/DRISM.py

@@ -41,6 +41,7 @@ def compute_vv(self):
             self.data_vv.p,
             self.chi,
         )
+        print(self.data_vv.h)
         self.data_vv.t = (
             self.data_vv.grid.idht(self.data_vv.h - ck)
             - self.data_vv.B * self.data_vv.ur_lr

pyrism/Solvers/MDIIS.py

@@ -95,8 +95,8 @@ def solve(self, RISM, Closure, lam, verbose=False):
                 self.RMS_res.pop(0)
             self.converged(c_next, c_prev) 
             print(
-                    "Iteration: {i} Convergence RMS: {RMS}".format(
-                        i=i, RMS=self.rms
+                    "Iteration: {i} Convergence RMS: {RMS}\nDiff: {diff}".format(
+                        i=i, RMS=self.rms, diff=(c_next - c_prev).min()
                     )
                 )
 

src/closure.rs

@@ -70,9 +70,9 @@ pub fn kovalenko_hirata(problem: &DataRs) -> Array3<f64> {
     let mut out = Array::zeros(problem.correlations.tr.raw_dim());
     par_azip!((a in &mut out, &b in &(-problem.system.beta * &problem.interactions.u_sr + &problem.correlations.tr), &c in &problem.correlations.tr)    {
         if b < 0.0 {
-            *a = b.exp() - 1.0 - c
+            *a = b.exp()
         } else {
-            *a = b - c
+            *a = b + c
         }
     });
     out

src/integralequation.rs

@@ -146,6 +146,7 @@ fn rism_vv_equation_impl(
             let wcw = w_bar.dot(&ck_matrix.dot(&w_bar));
             hk_matrix.assign(&(inverted_iwcp.dot(&wcw) + chi_matrix));
         });
+    println!("{:#?}", hk);
 
     // Compute t(k) = h(k) - c(k)
     let tk = &hk - ck;

src/mdiis.rs

@@ -213,6 +213,6 @@ fn conv_rmse(
     curr: &Array3<f64>,
     prev: &Array3<f64>,
 ) -> f64 {
-    let denom = ns1 as f64 * ns2 as f64 * npts as f64;
-    (dr * (curr - prev).mapv(|x| x.powf(2.0)).sum() / denom).sqrt()
+    let denom = 1.0 / ns1 as f64 / ns2 as f64 / npts as f64;
+    (dr * (curr - prev).mapv(|x| x.powf(2.0)).sum() * denom).sqrt()
 }