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pretty sure step restriction is broken
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ahurta92 committed Oct 24, 2023
1 parent de0b739 commit d7670f3
Showing 1 changed file with 2 additions and 2 deletions.
4 changes: 2 additions & 2 deletions src/apps/molresponse/FrequencyResponse.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -284,8 +284,8 @@ auto FrequencyResponse::update_response(World &world, X_space &chi, XCOperator<d
}
inner_to_json(world, "x_update", response_context.inner(new_chi, new_chi), iter_function_data);

bool compute_y = r_params.calc_type() == "full";
x_space_step_restriction(world, chi, new_chi, compute_y, max_rotation);
//bool compute_y = r_params.calc_type() == "full";
//x_space_step_restriction(world, chi, new_chi, compute_y, max_rotation);
if (r_params.print_level() >= 1) { molresponse::end_timer(world, "update response", "update", iter_timing); }

auto new_rho = response_context.compute_density(world, new_chi, ground_orbitals, rho_old, true);
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