From e9ef462d4549c881cbed89a1240bbbfec4410bab Mon Sep 17 00:00:00 2001 From: "Ryan M. Richard" Date: Mon, 22 Sep 2025 14:18:05 -0500 Subject: [PATCH] adds pt for collocation matrix --- .../integration_grids/collocation_matrix.hpp | 40 +++++++++++++++++++ .../integration_grids/integration_grids.hpp | 1 + .../integration_grids/collocation_matrix.cpp | 25 ++++++++++++ 3 files changed, 66 insertions(+) create mode 100644 include/simde/integration_grids/collocation_matrix.hpp create mode 100644 tests/cxx/unit_tests/integration_grids/collocation_matrix.cpp diff --git a/include/simde/integration_grids/collocation_matrix.hpp b/include/simde/integration_grids/collocation_matrix.hpp new file mode 100644 index 0000000..89fff58 --- /dev/null +++ b/include/simde/integration_grids/collocation_matrix.hpp @@ -0,0 +1,40 @@ +/* + * Copyright 2025 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 +#include +#include + +namespace simde { + +DECLARE_PROPERTY_TYPE(CollocationMatrix); + +PROPERTY_TYPE_INPUTS(CollocationMatrix) { + using grid_type = chemist::Grid; + using ao_basis_type = simde::type::ao_basis_set; + return pluginplay::declare_input() + .add_field("Grid") + .add_field("AO Basis Set"); +} + +PROPERTY_TYPE_RESULTS(CollocationMatrix) { + using result_type = simde::type::tensor; + return pluginplay::declare_result().add_field( + "Collocation Matrix"); +} + +} // namespace simde diff --git a/include/simde/integration_grids/integration_grids.hpp b/include/simde/integration_grids/integration_grids.hpp index 71cf2c4..10ac0f2 100644 --- a/include/simde/integration_grids/integration_grids.hpp +++ b/include/simde/integration_grids/integration_grids.hpp @@ -15,4 +15,5 @@ */ #pragma once +#include #include diff --git a/tests/cxx/unit_tests/integration_grids/collocation_matrix.cpp b/tests/cxx/unit_tests/integration_grids/collocation_matrix.cpp new file mode 100644 index 0000000..3e92ed6 --- /dev/null +++ b/tests/cxx/unit_tests/integration_grids/collocation_matrix.cpp @@ -0,0 +1,25 @@ +/* + * Copyright 2025 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. + */ + +#include "../test_property_type.hpp" +#include + +using property_type = simde::CollocationMatrix; + +TEST_CASE("CollocationMatrix") { + test_property_type({"Grid", "AO Basis Set"}, + {"Collocation Matrix"}); +}