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[WIP] SAD guess PTs #103

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1 change: 1 addition & 0 deletions include/simde/density/density.hpp
Original file line number Diff line number Diff line change
Expand Up @@ -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"
45 changes: 45 additions & 0 deletions include/simde/density/scf_density_fractional.hpp
Original file line number Diff line number Diff line change
@@ -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 <pluginplay/pluginplay.hpp>

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<double>&)`. 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<const std::vector<double>&>("occ");
rv["occ"].set_description("vector of orbital occupations");
return rv;
}

PROPERTY_TYPE_RESULTS(SCFDensityFractional) {
return pluginplay::declare_result();
}

} // namespace simde