SAD Guess

.github/workflows/scripts/generate_reference_data.sh

@@ -23,8 +23,8 @@ SRC="src/chemcache"
 ATOM="${SRC}/atoms"
 BASES="${SRC}/bases"
 MOLES="${SRC}/molecules"
+ATOM_DEN="${SRC}/density"
 EXP_SRC="experimental/src/chemcache"
-ATOM_DEN="${EXP_SRC}/atomic_densities"
 ELEC_CONFIGS="${EXP_SRC}/electronic_configurations"
 
 # Activate virtual environment
@@ -48,5 +48,5 @@ python ${SCRIPTS_DIR}/generate_molecules.py ${MOLECULES} ${MOLES} -r
 echo "Calling ${SCRIPTS_DIR}/generate_densities.py ${DENSITIES} ${ATOM_DEN} -r" 
 python ${SCRIPTS_DIR}/generate_densities.py ${DENSITIES} ${ATOM_DEN} -r
 
-echo "Calling ${SCRIPTS_DIR}/generate_elec_configs.py ${ATOMIC_INFO} ${ELEC_CONFIGS}"
-python ${SCRIPTS_DIR}/generate_elec_configs.py ${ATOMIC_INFO} ${ELEC_CONFIGS}
+# echo "Calling ${SCRIPTS_DIR}/generate_elec_configs.py ${ATOMIC_INFO} ${ELEC_CONFIGS}"
+# python ${SCRIPTS_DIR}/generate_elec_configs.py ${ATOMIC_INFO} ${ELEC_CONFIGS}

.gitignore

@@ -48,4 +48,4 @@ toolchain.cmake
 
 # Recommended directory for downloading basis sets
 reference_data/basis_sets
-!reference_data/basis_set/defaults
+!reference_data/basis_set/default

reference_data/basis_sets/default/sto-3g.nw

@@ -1,6 +1,6 @@
 #----------------------------------------------------------------------
 # Basis Set Exchange
-# Version 0.10
+# Version 0.11
 # https://www.basissetexchange.org
 #----------------------------------------------------------------------
 #   Basis set: STO-3G

src/chemcache/chemcache_mm.cpp

@@ -17,6 +17,7 @@
 #include "atoms/atoms.hpp"
 #include "bases/bases.hpp"
 #include "chemcache/chemcache_mm.hpp"
+#include "density/density.hpp"
 #include "hydrocarbons/hydrocarbons.hpp"
 #include "molecules/molecules.hpp"
 
@@ -31,6 +32,7 @@ void load_modules(pluginplay::ModuleManager& mm) {
     // Add subcollection load calls here
     atom_mods::load_modules(mm);
     bases_mods::load_modules(mm);
+    density_mods::load_modules(mm);
     hydrocarbons::load_modules(mm);
     molecule_mods::load_modules(mm);
 

src/chemcache/density/density.hpp

@@ -0,0 +1,54 @@
+/*
+ * 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.
+ */
+
+/*
+ * This file is autogenerated by: generate_densities.py
+ *
+ * NOTE: Any modifications made in this file will be lost next time
+ *       generate_basis.py is run.
+ */
+
+#pragma once
+#include <pluginplay/pluginplay.hpp>
+
+namespace chemcache {
+
+// Module declarations will go here
+DECLARE_MODULE(sad_density);
+DECLARE_MODULE(sto_dash_3g_atom_density_matrix);
+
+namespace density_mods {
+
+inline void set_defaults(pluginplay::ModuleManager& mm) {
+    // Default submodules within this subcollection will be set here
+    mm.change_submod("sto-3g SAD density", "Atomic Basis",
+                     "sto-3g atomic basis");
+    mm.change_submod("sto-3g SAD density", "Atomic Density",
+                     "sto-3g atomic density matrix");
+}
+
+inline void load_modules(pluginplay::ModuleManager& mm) {
+    // Modules will be added to the ModuleManager here
+    mm.add_module<sad_density>("sto-3g SAD density");
+    mm.add_module<sto_dash_3g_atom_density_matrix>(
+      "sto-3g atomic density matrix");
+
+    set_defaults(mm);
+}
+
+} // namespace density_mods
+
+} // namespace chemcache

src/chemcache/density/sad_density.cpp

@@ -0,0 +1,87 @@
+/*
+ * 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 "density.hpp"
+#include <simde/simde.hpp>
+
+namespace chemcache {
+
+using sad_rho_pt      = simde::InitialDensity;
+using atomic_den_pt   = simde::AtomicDensityMatrixFromZ;
+using atomic_basis_pt = simde::AtomicBasisSetFromZ;
+using aobs_t          = simde::type::ao_basis_set;
+using cmos_t          = simde::type::cmos;
+using aos_t           = simde::type::aos;
+using density_t       = simde::type::decomposable_e_density;
+using tensor_t        = simde::type::tensor;
+
+namespace {
+
+// Pull out nuclear-nuclear interaction term, if there is one.
+struct GrabNuclear : chemist::qm_operator::OperatorVisitor {
+    using V_en_type = simde::type::V_en_type;
+
+    GrabNuclear() : chemist::qm_operator::OperatorVisitor(false) {}
+
+    void run(const V_en_type& V_en) { m_pv = &V_en; }
+
+    const V_en_type* m_pv = nullptr;
+};
+
+} // namespace
+
+MODULE_CTOR(sad_density) {
+    satisfies_property_type<sad_rho_pt>();
+    add_submodule<atomic_den_pt>("Atomic Density");
+    add_submodule<atomic_basis_pt>("Atomic Basis");
+}
+
+MODULE_RUN(sad_density) {
+    const auto& [H]   = sad_rho_pt::unwrap_inputs(inputs);
+    auto& atom_dm_mod = submods.at("Atomic Density");
+    auto& atom_bs_mod = submods.at("Atomic Basis");
+
+    // get atomic info from H
+    GrabNuclear visitor;
+    H.visit(visitor);
+    if(visitor.m_pv == nullptr)
+        throw std::runtime_error("No nuclear terms for SAD density generation");
+    const auto nuclei = visitor.m_pv->rhs_particle();
+
+    // Aggregate basis sets and tensors from centers
+    aobs_t aobs;
+    std::vector<simde::type::tensor> tensors(nuclei.size());
+    for(std::size_t ni = 0; ni < nuclei.size(); ++ni) {
+        auto Z      = nuclei[ni].Z();
+        tensors[ni] = atom_dm_mod.run_as<atomic_den_pt>(Z);
+        auto ci     = atom_bs_mod.run_as<atomic_basis_pt>(Z);
+        for(auto i : {0, 1, 2}) ci.center().coord(i) = nuclei[ni].coord(i);
+        aobs.add_center(ci);
+    }
+
+    // Stack density matrices and scale
+    auto rho    = tensorwrapper::utilities::block_diagonal_matrix(tensors);
+    rho("i, j") = rho("i, j") * 0.5;
+
+    aos_t aos(aobs);
+    cmos_t cmos(tensor_t{}, aos, tensor_t{});
+    density_t d(rho, cmos);
+
+    auto rv = results();
+    return sad_rho_pt::wrap_results(rv, d);
+}
+
+} // namespace chemcache

src/chemcache/density/sto_dash_3g/sto_dash_3g.cpp

@@ -0,0 +1,61 @@
+/*
+ * 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.
+ */
+
+/*
+ * This file is autogenerated by: generate_densities.py
+ *
+ * NOTE: Any modifications made in this file will be lost next time
+ *       generate_densities.py is run.
+ */
+
+#include "../density.hpp"
+#include "sto_dash_3g.hpp"
+
+namespace chemcache {
+
+using atomic_den_pt = simde::AtomicDensityMatrixFromZ;
+using udouble       = tensorwrapper::types::udouble;
+
+static constexpr auto module_desc = R"(
+sto-3g atomic density matrices
+------------------------------
+
+This module returns precomputed atomic densities in this basis set.
+This module was autogenerated.
+)";
+
+MODULE_CTOR(sto_dash_3g_atom_density_matrix) {
+    description(module_desc);
+    satisfies_property_type<atomic_den_pt>();
+    add_input<bool>("With UQ?").set_default(false);
+}
+
+MODULE_RUN(sto_dash_3g_atom_density_matrix) {
+    const auto& [Z]         = atomic_den_pt::unwrap_inputs(inputs);
+    const auto is_uncertain = inputs.at("With UQ?").value<bool>();
+    auto& rt                = this->get_runtime();
+
+    simde::type::tensor result;
+    if(is_uncertain) {
+        result = sto_dash_3g_atom_density_matrix_<udouble>(Z, rt);
+    } else {
+        result = sto_dash_3g_atom_density_matrix_<double>(Z, rt);
+    }
+    auto rv = results();
+    return atomic_den_pt::wrap_results(rv, result);
+}
+
+} // namespace chemcache

src/chemcache/density/sto_dash_3g/sto_dash_3g.hpp

@@ -0,0 +1,49 @@
+/*
+ * 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.
+ */
+
+/*
+ * This file is autogenerated by: generate_densities.py
+ *
+ * NOTE: Any modifications made in this file will be lost next time
+ *       generate_densities.py is run.
+ */
+
+#pragma once
+#include <simde/simde.hpp>
+
+namespace chemcache {
+
+template<typename FloatType>
+simde::type::tensor sto_dash_3g_atom_density_matrix_(
+  simde::type::atomic_number Z, parallelzone::runtime::RuntimeView& rt) {
+    using shape_t     = tensorwrapper::shape::Smooth;
+    using allocator_t = tensorwrapper::allocator::Eigen<FloatType>;
+    using rank2_il_t  = typename allocator_t::rank2_il;
+
+    allocator_t d_a(rt);
+    switch(Z) {
+        case(1): {
+            shape_t shape{1, 1};
+            auto buffer = d_a.construct(rank2_il_t{{1.00000000}});
+            return simde::type::tensor(shape, std::move(buffer));
+        }
+        default: {
+            throw std::out_of_range("Atomic Density not available for Z");
+        }
+    }
+}
+
+} // namespace chemcache