[σpVσp] completed W0 CR

evaleev · Nov 17, 2023 · ba3d612 · ba3d612
1 parent 12c304b
commit ba3d612
Showing 1 changed file with 15 additions and 4 deletions.
diff --git a/src/bin/libint/comp_1_σpVσp_1.h b/src/bin/libint/comp_1_σpVσp_1.h
@@ -65,12 +65,23 @@ CR_1_σpVσp_1<F>::CR_1_σpVσp_1(const SafePtr< TargetType >& Tint,
                GenIntegralSet_1_1<BasisFunctionType, ElecPotOper, mType>>
       factory(this);
 
-  F Dx_a{a}; Dx_a.deriv().inc(1);
-  F Dx_b{b}; Dx_b.deriv().inc(1);
+  constexpr auto x = 0;
+  constexpr auto y = 1;
+  constexpr auto z = 2;
+
+  // (a|W0|b) = (d a/dAx | V | d b/dBx) + (d a/dAy | V | d b/dBy) + (d a/dAz | V | d b/dBz)
+  F Dx_a{a}; Dx_a.deriv().inc(x);
+  F Dx_b{b}; Dx_b.deriv().inc(x);
   auto Dx_a_V_Dx_b = factory.make_child(Dx_a, Dx_b, zero_m);
+  F Dy_a{a}; Dy_a.deriv().inc(y);
+  F Dy_b{b}; Dy_b.deriv().inc(y);
+  auto Dy_a_V_Dy_b = factory.make_child(Dy_a, Dy_b, zero_m);
+  F Dz_a{a}; Dz_a.deriv().inc(z);
+  F Dz_b{b}; Dz_b.deriv().inc(z);
+  auto Dz_a_V_Dz_b = factory.make_child(Dz_a, Dz_b, zero_m);
   if (is_simple()) {
-    expr_ = Dx_a_V_Dx_b;  // smth like this
-    nflops_ += 0;
+    expr_ = Scalar(-1)*(Dx_a_V_Dx_b + Dy_a_V_Dy_b + Dz_a_V_Dz_b);  // smth like this
+    nflops_ += 3;
   }
 } // CR_1_σpVσp_1<F>::CR_1_σpVσp_1