remove max_rotation from kain_x_space_update

m-a-d-n-e-s-s · Oct 26, 2023 · a198211 · a198211
1 parent 7d08b44
commit a198211
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Showing 4 changed files with 4 additions and 4 deletions.
diff --git a/src/apps/molresponse/ExcitedResponse.cpp b/src/apps/molresponse/ExcitedResponse.cpp
@@ -2161,7 +2161,7 @@ auto ExcitedResponse::update_response(World &world, X_space &Chi, XCOperator<dou
     // kain if iteration >0 or first run where there should not be a problem
     // computed new_chi and res
     if (r_params.kain() && (iter > 0) && true) {
-        new_chi = kain_x_space_update(world, rotated_chi, new_res, kain_x_space, 1e-8);
+        new_chi = kain_x_space_update(world, rotated_chi, new_res, kain_x_space);
     }
     if (false) { x_space_step_restriction(world, rotated_chi, new_chi, compute_y, maxrotn); }
 

diff --git a/src/apps/molresponse/FrequencyResponse.cpp b/src/apps/molresponse/FrequencyResponse.cpp
@@ -272,7 +272,7 @@ auto FrequencyResponse::update_response(World &world, X_space &chi, XCOperator<d
     inner_to_json(world, "r_x", response_context.inner(new_res, new_res), iter_function_data);
     X_space kain_chi;
     if (iteration >= 0) {// & (iteration % 3 == 0)) {
-        new_chi = kain_x_space_update(world, chi, new_res, kain_x_space, max_rotation);
+        new_chi = kain_x_space_update(world, chi, new_res, kain_x_space);
     }
     // here only accept the kain updates if residual_norm is bigger than max_rotaion
     /*

diff --git a/src/apps/molresponse/ResponseBase.cpp b/src/apps/molresponse/ResponseBase.cpp
@@ -1174,7 +1174,7 @@ auto ResponseBase::update_residual(World &world, const X_space &chi, const X_spa
 }
 
 auto ResponseBase::kain_x_space_update(World &world, const X_space &chi, const X_space &residual_chi,
-                                       response_solver &kain_x_space, double max_rotation) -> X_space {
+                                       response_solver &kain_x_space) -> X_space {
     if (r_params.print_level() >= 1) { molresponse::start_timer(world); }
     size_t m = chi.num_states();
     size_t n = chi.num_orbitals();

diff --git a/src/apps/molresponse/ResponseBase.hpp b/src/apps/molresponse/ResponseBase.hpp
@@ -679,7 +679,7 @@ class ResponseBase {
 
 
     auto kain_x_space_update(World &world, const X_space &chi, const X_space &residual_chi,
-                             response_solver &kain_x_space, double max_rotation) -> X_space;
+                             response_solver &kain_x_space) -> X_space;
 
     void x_space_step_restriction(World &world, const X_space &old_Chi, X_space &temp, bool restrict_y,
                                   const double &max_bsh_rotation);