Added screening of amos at each iteration

m-a-d-n-e-s-s · Aug 7, 2024 · 9334e01 · 9334e01
1 parent 48e8ab0
commit 9334e01
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diff --git a/src/madness/chem/SCF.cc b/src/madness/chem/SCF.cc
@@ -2136,6 +2136,13 @@ void SCF::solve(World& world) {
             vnuc = potentialmanager->vnuclear();
             vnuc = vnuc + gthpseudopotential->vlocalpot();
         }
+
+        // screen functions (amo) here
+        for (int i = 0; i < amo.size(); ++i) {
+            screen(amo[i], vtol, false);
+        }
+        world.gop.fence();
+
         double enuclear = inner(rho, vnuc);
         END_TIMER(world, "Nuclear energy");
 

diff --git a/src/madness/mra/mra.h b/src/madness/mra/mra.h
@@ -2724,6 +2724,18 @@ namespace madness {
         return unary_op(z, detail::absop<NDIM>(), fence);
     }
 
+    // screen nodes with small coeffs to zero
+    template <typename T, size_t NDIM>
+    void screen(Function<T, NDIM>& f, const double eps, bool fence=true) {
+        double eps1=eps;
+        auto op = [&eps1](const Key<NDIM>& key, Tensor<T>& coeff) {
+            if (coeff.normf() < eps1) {
+                coeff = T(0);
+            }
+        };
+        f.get_impl()->unary_op_coeff_inplace(op, fence);
+    }
+
 }
 
 #include <madness/mra/funcplot.h>