Final density information is propagated with preconv

Wasn't propagating the final density information all the way through to the TDDriver when using a preconverged solution. Fixed now
2AUK · Nov 7, 2023 · 21d1c29 · 21d1c29
1 parent 7a6f1cf
commit 21d1c29
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Showing 7 changed files with 23 additions and 1 deletion.
diff --git a/cSPCE_XRISM.td b/cSPCE_XRISM.td
@@ -0,0 +1,4 @@
+Thermodynamics:
+	Temperature:                  298 K
+	Total Density:                0.03334 (1/A^3)
+	Isothermal Compressibility:   2.0551008211240576
diff --git a/cSPCE_XRISM_Extended_RISM_Kovalenko-Hirata_298K.bin b/cSPCE_XRISM_Extended_RISM_Kovalenko-Hirata_298K.bin
diff --git a/cSPCE_XRISM_methane_Extended_RISM_Kovalenko-Hirata_298K.bin b/cSPCE_XRISM_methane_Extended_RISM_Kovalenko-Hirata_298K.bin
diff --git a/cSPCE_XRISM_methane_bin.td b/cSPCE_XRISM_methane_bin.td
@@ -0,0 +1,15 @@
+Thermodynamics:
+	Temperature:                  298 K
+	Total Density:                0.03334 (1/A^3)
+	Isothermal Compressibility:   2.0551008211240576
+	Pressure:                     0.1301482933204075
+	Molecular KB PMV:             36.26842490181737 A^3
+	                              21.84084547587442 cm^3/mol
+	RISM KB PMV:                  20.928795633108077 A^3
+	                              12.603320730257684 cm^3/mol
+Solvation Free Energies (kcal/mol):
+	HNC:                          5.305707342467774
+	KH:                           4.735545964473704
+	GF:                           1.8391241355373364
+	PW:                           1.899593828698622
+	PC+:                          2.723847032900614
diff --git a/cSPCE_XRISM_methane_bin.toml b/cSPCE_XRISM_methane_bin.toml
@@ -21,7 +21,7 @@ diel = 78.497
 adbcor = 1.5
 
 [solvent]
-preconverged = "cSPCE_XRISM_methane_Extended_RISM_Kovalenko-Hirata_298K.bin"
+preconverged = "cSPCE_XRISM_Extended_RISM_Kovalenko-Hirata_298K.bin"
 
 [solute]
 nsu = 5

diff --git a/src/drivers/rism.rs b/src/drivers/rism.rs
@@ -394,6 +394,8 @@ impl RISMDriver {
                 self.data.nspv = data.data_config.nspv;
                 self.solvent.borrow_mut().sites = data.data_config.solvent_atoms.clone();
                 self.solvent.borrow_mut().species = data.data_config.solvent_species.clone();
+                self.data.solvent_atoms = data.data_config.solvent_atoms.clone();
+                self.data.solvent_species = data.data_config.solvent_species.clone();
                 let new_shape = (
                     data.data_config.npts,
                     data.data_config.nsv,

diff --git a/src/thermodynamics/thermo.rs b/src/thermodynamics/thermo.rs
@@ -396,6 +396,7 @@ fn hnc_functional_impl(
     //let r = r.slice(s![.., NewAxis, NewAxis]).to_owned();
     let mut r = r.broadcast((1, 1, r.len())).unwrap();
     r.swap_axes(0, 2);
+    println!("density: {:?}", density);
     Zip::from(_out.outer_iter_mut())
         .and(tr.outer_iter())
         .and(cr.outer_iter())