diff --git a/include/simde/density/density.hpp b/include/simde/density/density.hpp index d03f9440..bf702b41 100644 --- a/include/simde/density/density.hpp +++ b/include/simde/density/density.hpp @@ -17,3 +17,4 @@ #pragma once #include "simde/density/mp2_density.hpp" #include "simde/density/scf_density.hpp" +#include "simde/density/scf_density_fractional.hpp" diff --git a/include/simde/density/scf_density_fractional.hpp b/include/simde/density/scf_density_fractional.hpp new file mode 100644 index 00000000..74e1d08d --- /dev/null +++ b/include/simde/density/scf_density_fractional.hpp @@ -0,0 +1,45 @@ +/* + * Copyright 2022 NWChemEx-Project + * + * Licensed under the Apache License, Version 2.0 (the "License"); + * you may not use this file except in compliance with the License. + * You may obtain a copy of the License at + * + * http://www.apache.org/licenses/LICENSE-2.0 + * + * Unless required by applicable law or agreed to in writing, software + * distributed under the License is distributed on an "AS IS" BASIS, + * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. + * See the License for the specific language governing permissions and + * limitations under the License. + */ + +#pragma once +#include "simde/types.hpp" +#include + +namespace simde { + +/** @brief API for modules which create densities from orbitals which can have + * fractional occupations. + * + * Modules which satisfy the `SCFDensityFractional` property type effectively + * have an API: `simde::type::el_density (const canonical_space&, + * std::vector&)`. For example, the `SCF::DensityFractional` will + * compute the density by contracting the occupied orbitals together with their + * occupations. + */ +DECLARE_DERIVED_PROPERTY_TYPE(SCFDensityFractional, SCFDensity); + +PROPERTY_TYPE_INPUTS(SCFDensityFractional) { + auto rv = + pluginplay::declare_input().add_field&>("occ"); + rv["occ"].set_description("vector of orbital occupations"); + return rv; +} + +PROPERTY_TYPE_RESULTS(SCFDensityFractional) { + return pluginplay::declare_result(); +} + +} // namespace simde \ No newline at end of file