make sure hyperpolarizability runs new exchange

m-a-d-n-e-s-s · Jul 16, 2024 · f290a93 · f290a93
1 parent bc3855c
commit f290a93
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Showing 3 changed files with 35 additions and 16 deletions.
diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp
@@ -182,11 +182,6 @@ void FrequencyResponse::iterate(World &world)
                         molresponse::end_timer(world, "Save:");
                 }
 
-
-
-
-
-
                 break;
             }
         }
@@ -622,7 +617,6 @@ std::pair<Tensor<double>, std::vector<std::string>> QuadraticResponse::compute_b
     beta *= -2.0;
     world.gop.fence();
 
-
     return {beta, beta_indices};
 }
 
@@ -1215,19 +1209,38 @@ X_space QuadraticResponse::compute_coulomb_term(World &world, const X_space &B,
     return J;
 }
 
-auto Koperator(const vecfuncT &ket, const vecfuncT &bra)
-{
-    const double lo = 1.e-10;
-    auto &world = ket[0].world();
-    Exchange<double, 3> k{world, lo};
-    k.set_bra_and_ket(bra, ket);
-    k.set_algorithm(k.multiworld_efficient);
-    return k;
-};
-
 X_space QuadraticResponse::compute_exchange_term(World &world, const X_space &A, const X_space &B, const X_space &x_apply) const
 {
 
+    auto Koperator = [&](const vecfuncT &ket, const vecfuncT &bra)
+    {
+        const double lo = 1.e-10;
+        auto &world = ket[0].world();
+        Exchange<double, 3> k{world, lo};
+        k.set_bra_and_ket(bra, ket);
+
+        std::string algorithm_ = r_params.hfexalg();
+
+        if (algorithm_ == "multiworld")
+        {
+            k.set_algorithm(Exchange<double, 3>::Algorithm::multiworld_efficient);
+        }
+        else if (algorithm_ == "multiworld_row")
+        {
+            k.set_algorithm(Exchange<double, 3>::Algorithm::multiworld_efficient_row);
+        }
+        else if (algorithm_ == "largemem")
+        {
+            k.set_algorithm(Exchange<double, 3>::Algorithm::large_memory);
+        }
+        else if (algorithm_ == "smallmem")
+        {
+            k.set_algorithm(Exchange<double, 3>::Algorithm::small_memory);
+        }
+
+        return k;
+    };
+
     // if the frequecy of A is 0 we run the static case
     // else we run the dynamic case
     auto K = X_space::zero_functions(world, A.num_states(), A.num_orbitals());

diff --git a/src/apps/molresponse/ResponseBase.cpp b/src/apps/molresponse/ResponseBase.cpp
@@ -308,6 +308,11 @@ auto ResponseBase::ComputeHamiltonianPair(World &world) const -> std::pair<Tenso
             // if (world.rank() == 0) print("selecting exchange multi world");
             k.set_algorithm(Exchange<double, 3>::Algorithm::multiworld_efficient);
         }
+        else if(r_params.hfexalg() =="multiworld_row")
+        {
+            // if (world.rank() == 0) print("selecting exchange multi world efficient");
+            k.set_algorithm(Exchange<double, 3>::Algorithm::multiworld_efficient_row);
+        }
         else if (r_params.hfexalg() == "largemem")
         {
             // if (world.rank() == 0) print("selecting exchange large memory");

diff --git a/src/apps/molresponse/maddft/response_manager.hpp b/src/apps/molresponse/maddft/response_manager.hpp
@@ -1085,6 +1085,7 @@ class ResponseCalcManager
                 quad_parameters.set_user_defined_value("quadratic", true);
                 quad_parameters.set_user_defined_value("freq_range", molresponse_params.freq_range());
                 quad_parameters.set_user_defined_value("xc", moldft_params.xc());
+                quad_parameters.set_user_defined_value("hfexalg",molresponse_params.hfexalg());
 
                 if (op == "dipole")
                 {