Read reference charges to matrix before using them (#31)

Setting up the reference charges in a separate routine so that alternative reference charges can be used in weight_references. --------- Co-authored-by: Hagen Neugebauer <[email protected]>
dftd4 · Aug 1, 2024 · 052eebc · 052eebc
1 parent 4c8b61e
commit 052eebc
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Showing 4 changed files with 148 additions and 123 deletions.
diff --git a/include/dftd_model.h b/include/dftd_model.h
@@ -48,6 +48,7 @@ class TD4Model {
       const TMolecule &mol,
       const TVector<double> &cn,
       const TVector<double> &q,
+      const TMatrix<double> &refq,
       TMatrix<double> &gwvec,
       TMatrix<double> &dgwdcn,
       TMatrix<double> &dgwdq,
@@ -65,7 +66,9 @@ class TD4Model {
       bool lgrad = false
     ) const;
 
-    int set_refalpha_eeq(const TMolecule &mol, TMatrix<double> &alpha) const;
+    virtual int set_refq_eeq(const TMolecule &mol, TMatrix<double> &refq) const;
+
+    virtual int set_refalpha_eeq(const TMolecule &mol, TMatrix<double> &alpha) const;
 };
 
 extern inline double trapzd(const double a[23], const double b[23]);