From 419ba16fb27e06e839f4e6abb86091508f00bc7e Mon Sep 17 00:00:00 2001
From: Kevin Gasperich <kgasperich@gmail.com>
Date: Fri, 13 Jan 2023 14:08:02 -0600
Subject: [PATCH 1/3] added PT for density with fractional occupations

---
 .../simde/density/scf_density_fractional.hpp  | 41 +++++++++++++++++++
 1 file changed, 41 insertions(+)
 create mode 100644 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..df287dc6
--- /dev/null
+++ b/include/simde/density/scf_density_fractional.hpp
@@ -0,0 +1,41 @@
+/*
+ * 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
\ No newline at end of file

From bc512c2c4a36003aca056567f28f7d526153a15e Mon Sep 17 00:00:00 2001
From: Clang Robot <robot@example.com>
Date: Fri, 13 Jan 2023 20:08:43 +0000
Subject: [PATCH 2/3] Committing clang-format changes

---
 include/simde/density/scf_density_fractional.hpp | 14 +++++++++-----
 1 file changed, 9 insertions(+), 5 deletions(-)

diff --git a/include/simde/density/scf_density_fractional.hpp b/include/simde/density/scf_density_fractional.hpp
index df287dc6..74e1d08d 100644
--- a/include/simde/density/scf_density_fractional.hpp
+++ b/include/simde/density/scf_density_fractional.hpp
@@ -20,12 +20,14 @@
 
 namespace simde {
 
-/** @brief API for modules which create densities from orbitals which can have fractional occupations.
+/** @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.
+ *  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);
 
@@ -36,6 +38,8 @@ PROPERTY_TYPE_INPUTS(SCFDensityFractional) {
     return rv;
 }
 
-PROPERTY_TYPE_RESULTS(SCFDensityFractional) { return pluginplay::declare_result(); }
+PROPERTY_TYPE_RESULTS(SCFDensityFractional) {
+    return pluginplay::declare_result();
+}
 
 } // namespace simde
\ No newline at end of file

From 1f9c8513f026792e3e3551c567d7b4a1098660ad Mon Sep 17 00:00:00 2001
From: Kevin Gasperich <kgasperich@gmail.com>
Date: Fri, 13 Jan 2023 15:04:38 -0600
Subject: [PATCH 3/3] add missing include

---
 include/simde/density/density.hpp | 1 +
 1 file changed, 1 insertion(+)

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"