From 4e628b9091f31acaf00eee1eda3a524d6a41340d Mon Sep 17 00:00:00 2001 From: "Jonathan M. Waldrop" Date: Thu, 24 Jul 2025 13:07:03 -0500 Subject: [PATCH 1/4] Adds SAD modules --- .gitignore | 2 +- reference_data/basis_sets/default/sto-3g.nw | 2 +- src/chemcache/chemcache_mm.cpp | 2 + src/chemcache/density/density.hpp | 54 +++++++++ src/chemcache/density/sad_density.cpp | 87 +++++++++++++++ .../density/sto_dash_3g/sto_dash_3g.cpp | 61 +++++++++++ .../density/sto_dash_3g/sto_dash_3g.hpp | 49 +++++++++ tests/cxx/unit_tests/density/density.cpp | 103 ++++++++++++++++++ 8 files changed, 358 insertions(+), 2 deletions(-) create mode 100644 src/chemcache/density/density.hpp create mode 100644 src/chemcache/density/sad_density.cpp create mode 100644 src/chemcache/density/sto_dash_3g/sto_dash_3g.cpp create mode 100644 src/chemcache/density/sto_dash_3g/sto_dash_3g.hpp create mode 100644 tests/cxx/unit_tests/density/density.cpp diff --git a/.gitignore b/.gitignore index 83cdf329..4155135c 100644 --- a/.gitignore +++ b/.gitignore @@ -48,4 +48,4 @@ toolchain.cmake # Recommended directory for downloading basis sets reference_data/basis_sets -!reference_data/basis_set/defaults \ No newline at end of file +!reference_data/basis_set/default \ No newline at end of file diff --git a/reference_data/basis_sets/default/sto-3g.nw b/reference_data/basis_sets/default/sto-3g.nw index 8127f03d..cbf63173 100644 --- a/reference_data/basis_sets/default/sto-3g.nw +++ b/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 diff --git a/src/chemcache/chemcache_mm.cpp b/src/chemcache/chemcache_mm.cpp index 152e6055..e5da546e 100644 --- a/src/chemcache/chemcache_mm.cpp +++ b/src/chemcache/chemcache_mm.cpp @@ -16,6 +16,7 @@ #include "atoms/atoms.hpp" #include "bases/bases.hpp" +#include "density/density.hpp" #include "chemcache/chemcache_mm.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); diff --git a/src/chemcache/density/density.hpp b/src/chemcache/density/density.hpp new file mode 100644 index 00000000..a0eaad26 --- /dev/null +++ b/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 + +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("sto-3g SAD density"); + mm.add_module( + "sto-3g atomic density matrix"); + + set_defaults(mm); +} + +} // namespace density_mods + +} // namespace chemcache diff --git a/src/chemcache/density/sad_density.cpp b/src/chemcache/density/sad_density.cpp new file mode 100644 index 00000000..ed70312c --- /dev/null +++ b/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 + +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(); + add_submodule("Atomic Density"); + add_submodule("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 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(Z); + auto ci = atom_bs_mod.run_as(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 diff --git a/src/chemcache/density/sto_dash_3g/sto_dash_3g.cpp b/src/chemcache/density/sto_dash_3g/sto_dash_3g.cpp new file mode 100644 index 00000000..e54957fb --- /dev/null +++ b/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(); + add_input("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(); + auto& rt = this->get_runtime(); + + simde::type::tensor result; + if(is_uncertain) { + result = sto_dash_3g_atom_density_matrix_(Z, rt); + } else { + result = sto_dash_3g_atom_density_matrix_(Z, rt); + } + auto rv = results(); + return atomic_den_pt::wrap_results(rv, result); +} + +} // namespace chemcache \ No newline at end of file diff --git a/src/chemcache/density/sto_dash_3g/sto_dash_3g.hpp b/src/chemcache/density/sto_dash_3g/sto_dash_3g.hpp new file mode 100644 index 00000000..89cba8b1 --- /dev/null +++ b/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 + +namespace chemcache { + +template +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; + 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 \ No newline at end of file diff --git a/tests/cxx/unit_tests/density/density.cpp b/tests/cxx/unit_tests/density/density.cpp new file mode 100644 index 00000000..b6339379 --- /dev/null +++ b/tests/cxx/unit_tests/density/density.cpp @@ -0,0 +1,103 @@ +/* + * 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 "../catch.hpp" +#include "chemcache/chemcache.hpp" +#include +#include +#include +#include + +using atomic_dm_pt = simde::AtomicDensityMatrixFromZ; +using sad_rho_pt = simde::InitialDensity; +using molecular_basis_pt = simde::MolecularBasisSet; +using atomic_number_t = simde::type::atomic_number; +using molecule_t = simde::type::molecule; +using atom_t = simde::type::atom; +using hamiltonian_t = simde::type::hamiltonian; +using V_en_t = simde::type::V_en_type; +using aos_t = simde::type::aos; +using udouble_t = tensorwrapper::types::udouble; +using shape_t = tensorwrapper::shape::Smooth; +using double_allocator_t = tensorwrapper::allocator::Eigen; +using double_il_t = typename double_allocator_t::rank2_il; +using udouble_allocator_t = tensorwrapper::allocator::Eigen; +using udouble_il_t = typename udouble_allocator_t::rank2_il; + +using Catch::Matchers::Message; + +TEST_CASE("sto-3g atomic density matrix") { + pluginplay::ModuleManager mm; + chemcache::load_modules(mm); + auto& atom_dm_mod = mm.at("sto-3g atomic density matrix"); + auto rt = mm.get_runtime(); + + SECTION("Hydrogen") { + atomic_number_t Z = 1; + shape_t shape{1, 1}; + SECTION("Exact Values") { + const auto& rv = atom_dm_mod.run_as(Z); + double_allocator_t alloc(rt); + auto buffer = alloc.construct(double_il_t{{1.0}}); + simde::type::tensor corr(shape, std::move(buffer)); + REQUIRE(rv == corr); + } + SECTION("Uncertain Values") { + atom_dm_mod.change_input("With UQ?", true); + const auto& rv = atom_dm_mod.run_as(Z); + udouble_allocator_t alloc(rt); + auto buffer = alloc.construct(udouble_il_t{{1.0}}); + simde::type::tensor corr(shape, std::move(buffer)); + REQUIRE(rv == corr); + } + } + + SECTION("Out of Range") { + atomic_number_t Z = 1000; + REQUIRE_THROWS_MATCHES(atom_dm_mod.run_as(Z), + std::out_of_range, + Message("Atomic Density not available for Z")); + } +} + +TEST_CASE("SAD Density") { + pluginplay::ModuleManager mm; + chemcache::load_modules(mm); + auto& sad_mod = mm.at("sto-3g SAD density"); + auto rt = mm.get_runtime(); + + atom_t h1{"H", 1, 0.0, 1.0, 1.0, 1.0}; + atom_t h2{"H", 1, 0.0, 2.0, 2.0, 2.0}; + molecule_t mol{h1, h2}; + hamiltonian_t H; + H.emplace_back( + 1.0, std::make_unique(mol.electrons(), mol.nuclei().as_nuclei())); + + // Correct values: Density Matrix (2x2 identity) and AOs + shape_t shape{2, 2}; + double_allocator_t alloc(rt); + auto buffer = alloc.construct(double_il_t{{0.5, 0.0}, {0.0, 0.5}}); + simde::type::tensor corr_value(shape, std::move(buffer)); + + auto& mol_bs_mod = mm.at("sto-3g"); + auto aobs = mol_bs_mod.run_as(mol); + aos_t corr_aos(aobs); + + // Run the module + const auto& rv = sad_mod.run_as(H); + REQUIRE(rv.value() == corr_value); + REQUIRE(rv.basis_set() == corr_aos); +} \ No newline at end of file From 29f10053e22776a1cf14b465366987a65c729867 Mon Sep 17 00:00:00 2001 From: "Jonathan M. Waldrop" Date: Thu, 24 Jul 2025 16:12:29 -0500 Subject: [PATCH 2/4] update density autogen; remove extra densities --- .../scripts/generate_reference_data.sh | 6 +- .../atomic_densities/default/3-21g.dat | 6603 ----- .../atomic_densities/default/6-31g.dat | 1914 -- .../atomic_densities/default/6-31g_star.dat | 3572 --- .../atomic_densities/default/aug-cc-pvtz.dat | 24312 ---------------- utils/data_management/generate_densities.py | 202 +- utils/data_management/helper_fxns.py | 5 +- 7 files changed, 110 insertions(+), 36504 deletions(-) delete mode 100644 reference_data/atomic_densities/default/3-21g.dat delete mode 100644 reference_data/atomic_densities/default/6-31g.dat delete mode 100644 reference_data/atomic_densities/default/6-31g_star.dat delete mode 100644 reference_data/atomic_densities/default/aug-cc-pvtz.dat diff --git a/.github/workflows/scripts/generate_reference_data.sh b/.github/workflows/scripts/generate_reference_data.sh index 5668b774..d1221c14 100755 --- a/.github/workflows/scripts/generate_reference_data.sh +++ b/.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} diff --git a/reference_data/atomic_densities/default/3-21g.dat b/reference_data/atomic_densities/default/3-21g.dat deleted file mode 100644 index 75c85e95..00000000 --- a/reference_data/atomic_densities/default/3-21g.dat +++ /dev/null @@ -1,6603 +0,0 @@ -H - 0.13943323 0.26785413 0.26785413 0.51455337 - -He - 0.41937950 0.60195990 0.60195990 0.86402823 - -Li - 2.00259878 0.05435339 0.00000000 0.00000000 0.00000000 -0.18544663 - 0.00000000 0.00000000 0.00000000 0.05435339 0.14909975 0.00000000 - 0.00000000 0.00000000 0.25633062 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -0.18544663 0.25633062 0.00000000 - 0.00000000 0.00000000 0.47990832 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -Be - 2.06440649 0.05280726 0.00000000 0.00000000 0.00000000 -0.41182142 - 0.00000000 0.00000000 0.00000000 0.05280726 0.11687705 0.00000000 - 0.00000000 0.00000000 0.37280687 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 -0.41182142 0.37280687 0.00000000 - 0.00000000 0.00000000 1.35416229 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - -B - 2.05917600 0.02504200 0.00000000 0.00000000 0.00000000 -0.41054590 - 0.00000000 0.00000000 0.00000000 0.02504200 0.17879773 0.00000000 - 0.00000000 0.00000000 0.44337196 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.09949026 0.00000000 0.00000000 0.00000000 - 0.10724397 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.09949026 0.00000000 0.00000000 0.00000000 0.10724397 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.09949026 0.00000000 - 0.00000000 0.00000000 0.10724397 -0.41054590 0.44337196 0.00000000 - 0.00000000 0.00000000 1.20811851 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.10724397 0.00000000 0.00000000 0.00000000 - 0.11560197 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.10724397 0.00000000 0.00000000 0.00000000 0.11560197 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.10724397 0.00000000 - 0.00000000 0.00000000 0.11560197 - -C - 2.06221496 0.03625620 0.00000000 0.00000000 0.00000000 -0.43574034 - 0.00000000 0.00000000 0.00000000 0.03625620 0.15867401 0.00000000 - 0.00000000 0.00000000 0.42480529 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.20167680 0.00000000 0.00000000 0.00000000 - 0.21760205 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.20167680 0.00000000 0.00000000 0.00000000 0.21760205 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.20167680 0.00000000 - 0.00000000 0.00000000 0.21760205 -0.43574034 0.42480529 0.00000000 - 0.00000000 0.00000000 1.27551158 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.21760205 0.00000000 0.00000000 0.00000000 - 0.23478482 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.21760205 0.00000000 0.00000000 0.00000000 0.23478482 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.21760205 0.00000000 - 0.00000000 0.00000000 0.23478482 - -N - 2.06347599 0.04789290 0.00000000 0.00000000 0.00000000 -0.45356235 - 0.00000000 0.00000000 0.00000000 0.04789290 0.14535500 0.00000000 - 0.00000000 0.00000000 0.40960696 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.30390186 0.00000000 0.00000000 0.00000000 - 0.32912464 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.30390186 0.00000000 0.00000000 0.00000000 0.32912464 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.30390186 0.00000000 - 0.00000000 0.00000000 0.32912464 -0.45356235 0.40960696 0.00000000 - 0.00000000 0.00000000 1.32340885 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.32912464 0.00000000 0.00000000 0.00000000 - 0.35644083 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.32912464 0.00000000 0.00000000 0.00000000 0.35644083 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.32912464 0.00000000 - 0.00000000 0.00000000 0.35644083 - -O - 2.06102845 0.04405173 0.00000000 0.00000000 0.00000000 -0.45837271 - 0.00000000 0.00000000 0.00000000 0.04405173 0.15418991 0.00000000 - 0.00000000 0.00000000 0.42073840 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.41652490 0.00000000 0.00000000 0.00000000 - 0.44419687 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.41652490 0.00000000 0.00000000 0.00000000 0.44419687 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.41652490 0.00000000 - 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| - | nwx_atomic_densities.cpp + | |---nwx_atomic_densities.cpp + | |---atomic_densities (this directory must be made manually before run this python script) + | |---add_density.cmake + | |--- + | """ import argparse import os -import xml.etree.ElementTree as ET from data_management.generate_atomicinfo import parse_symbols import data_management.helper_fxns as helpers @@ -59,90 +59,114 @@ def make_square_arr(a: list, spacer='\n'): n2 = len(a) n = int(n2**0.5) if n == 1: - return a[0] + return '{' + f'{a[0]}' + '}' assert (n * n == n2) return f"{spacer}{{" + f"}},{spacer}{{".join( [", ".join(a[i * n:(i + 1) * n]) for i in range(n)]) + "}" -def _write_den_files(out_file: str, +def _write_den_files(out_dir: str, bs_name: str, basis_set: dict, tab: str = " ") -> None: - source_template = ''' -#include "atomic_densities.hpp" + header_template = ''' +#pragma once #include namespace chemcache {{ -using atomic_basis_pt = simde::AtomicBasisSetFromZ; -using atomic_den_pt = simde::AtomDenFromZ; -using atomic_den_t = simde::type::el_density; -using tensor_t = simde::type::tensor; -using atomic_bs_t = simde::type::atomic_basis_set; -using ao_bs_t = simde::type::ao_basis_set; -using aos_t = simde::type::ao_space; +template +simde::type::tensor {s_name}_atom_density_matrix_( + simde::type::atomic_number Z, parallelzone::runtime::RuntimeView& rt) {{ + using shape_t = tensorwrapper::shape::Smooth; + using allocator_t = tensorwrapper::allocator::Eigen; + using rank2_il_t = typename allocator_t::rank2_il; + + allocator_t d_a(rt); + switch(Z) {{ +{cases} + default: {{ + throw std::out_of_range("Atomic Density not available for Z"); + }} + }} +}} + +}} // namespace chemcache +''' + + source_template=''' +#include "../density.hpp" +#include "{s_name}.hpp" + +namespace chemcache {{ + +using atomic_den_pt = simde::AtomicDensityMatrixFromZ; +using udouble = tensorwrapper::types::udouble; static constexpr auto module_desc = R"( -{bs_name} atomic densities ---------------------------------- +{d_name} atomic density matrices +------------------------------ This module returns precomputed atomic densities in this basis set. This module was autogenerated. )"; -MODULE_CTOR({s_name}_atom_dm) {{ +MODULE_CTOR({s_name}_atom_density_matrix) {{ description(module_desc); satisfies_property_type(); - add_submodule("AO Basis"); - + add_input("With UQ?").set_default(false); }} -MODULE_RUN({s_name}_atom_dm) {{ - const auto& [Z] = atomic_den_pt::unwrap_inputs(inputs); - auto& ao_mod = submods.at("AO Basis"); - auto atom_bs = ao_mod.run_as(Z); - // convert atomic_basis_set -> ao_basis_set -> ao_space - ao_bs_t ao_bs; - ao_bs.add_center(atom_bs); - aos_t aos(ao_bs); - auto rv = results(); +MODULE_RUN({s_name}_atom_density_matrix) {{ + const auto& [Z] = atomic_den_pt::unwrap_inputs(inputs); + const auto is_uncertain = inputs.at("With UQ?").value(); + auto& rt = this->get_runtime(); - switch(Z) {{ -{cases} - default: {{ - throw std::out_of_range("Atomic Density not available for Z"); - }} + simde::type::tensor result; + if(is_uncertain) {{ + result = {s_name}_atom_density_matrix_(Z, rt); + }} else {{ + result = {s_name}_atom_density_matrix_(Z, rt); }} + auto rv = results(); + return atomic_den_pt::wrap_results(rv, result); }} }} // namespace chemcache ''' cases_template = '''{t}{t}case({Z}): {{ -{t}{t}{t}tensor_t atom_dm{{{values}}}; -{t}{t}{t}atomic_den_t rho(atom_dm, aos); -{t}{t}{t}return atomic_den_pt::wrap_results(rv, rho); +{t}{t}{t}shape_t shape{{{n}, {n}}}; +{t}{t}{t}auto buffer = d_a.construct(rank2_il_t{{{values}}}); +{t}{t}{t}return simde::type::tensor(shape, std::move(buffer)); {t}{t}}}''' + d_name = helpers.desanitize_basis_name(bs_name) s_name = helpers.sanitize_basis_name(bs_name) - cases = [] for z in sorted([int(x) for x in basis_set.keys()]): - # values = ", ".join(basis_set[str(z)].split()) values = make_square_arr(basis_set[str(z)].split(), spacer="\n" + tab * 4) + n = int(len(basis_set[str(z)].split())**0.5) cases.append( - cases_template.format(t=tab, Z=z, bs_name=bs_name, values=values)) + cases_template.format(t=tab, Z=z, n=n, values=values)) - with open(out_file, 'w') as fout: + header_file = os.path.join(out_dir, s_name + ".hpp") + with open(header_file, 'w') as fout: helpers.write_warning(fout, os.path.basename(__file__)) fout.write( - source_template.format(bs_name=bs_name, + header_template.format(d_name=d_name, s_name=s_name, cases="\n".join(cases))) + source_file = os.path.join(out_dir, s_name + ".cpp") + with open(source_file, 'w') as fout: + helpers.write_warning(fout, os.path.basename(__file__)) + fout.write( + source_template.format(d_name=d_name, + s_name=s_name)) + def _write_densities(src_dir: str, bases: dict, tab=" ") -> None: """Writes basis set data to C++ files. @@ -164,85 +188,69 @@ def _write_densities(src_dir: str, bases: dict, tab=" ") -> None: namespace chemcache {{ // Module declarations will go here -{d} +DECLARE_MODULE(sad_density); +{declarations} -namespace atom_dm_mods {{ +namespace density_mods {{ inline void set_defaults(pluginplay::ModuleManager& mm) {{ // Default submodules within this subcollection will be set here - {ao} + {ao_submodules} + {dm_submodules} }} inline void load_modules(pluginplay::ModuleManager& mm) {{ // Modules will be added to the ModuleManager here - {m} + {guess_modules} + {density_modules} set_defaults(mm); }} -}} // namespace atom_dm_mods +}} // namespace density_mods }} // namespace chemcache """ - d_template = "DECLARE_MODULE({}_atom_dm);" - m_template = 'mm.add_module<{}_atom_dm>("{} atomic dm");' - ao_template = 'mm.change_submod("{} atomic dm", "AO Basis", "{} atomic basis");' + declaration_template = "DECLARE_MODULE({}_atom_density_matrix);" + ao_submod_template = 'mm.change_submod("{} SAD density", "Atomic Basis", "{} atomic basis");' + dm_submod_template = 'mm.change_submod("{} SAD density", "Atomic Density", "{} atomic density matrix");' + guess_mod_template = 'mm.add_module("{} SAD density");' + den_mod_template = 'mm.add_module<{}_atom_density_matrix>("{} atomic density matrix");' ntab = "\n" + tab - ds = [] - ms = [] - aos = [] + declarations = [] + ao_submodules = [] + dm_submodules = [] + guess_modules = [] + density_modules = [] for bs_name, basis_set in sorted(bases.items()): d_name = helpers.desanitize_basis_name(bs_name) - den_file = os.path.join(src_dir, bs_name + ".cpp") - _write_den_files(den_file, bs_name, basis_set) - s_name = helpers.sanitize_basis_name(bs_name) - ds.append(d_template.format(s_name)) - ms.append(m_template.format(s_name, d_name)) - aos.append(ao_template.format(d_name, d_name)) - bases_file = os.path.join(src_dir, "atomic_densities.hpp") - with open(bases_file, 'w') as fout: - helpers.write_warning(fout, os.path.basename(__file__)) - fout.write( - bases_template.format(d="\n".join(ds), - m=ntab.join(ms), - ao=ntab.join(aos))) - - -def _parse_densities_xml(filepaths, sym2Z) -> dict: - """Parse atomic density files in XML format. - Deprecated as new atomic density format is adopted. Y. Z. 02/23/23 - - :param filepaths: Full paths to atomic density files. - :type filepaths: list of str - - :param sym2Z: Mapping from lowercased atomic symbols to atomic numbers - :type sym2Z: dict - - :return: Collection of atomic densities sorted by basis set and element - :rtype: dict - """ + basis_dir = os.path.join(src_dir, s_name) + if not os.path.exists(basis_dir): + os.mkdir(basis_dir) + _write_den_files(basis_dir, bs_name, basis_set) - basis_sets = {} - for filepath in filepaths: - basis_set = os.path.splitext(os.path.basename(filepath))[0] - - basis_sets[basis_set] = {} + declarations.append(declaration_template.format(s_name)) + ao_submodules.append(ao_submod_template.format(d_name, d_name)) + dm_submodules.append(dm_submod_template.format(d_name, d_name)) + guess_modules.append(guess_mod_template.format(d_name)) + density_modules.append(den_mod_template.format(s_name, d_name)) - root = ET.parse(filepath) - for atom in root.findall('atomicguess'): - atom_z = sym2Z[atom.get('symbol').lower()] - - basis_sets[basis_set][atom_z] = atom.find( - 'guessdensitymatrix').text - - return basis_sets + bases_file = os.path.join(src_dir, "density.hpp") + with open(bases_file, 'w') as fout: + helpers.write_warning(fout, os.path.basename(__file__)) + fout.write( + bases_template.format(declarations="\n".join(declarations), + ao_submodules=ntab.join(ao_submodules), + dm_submodules=ntab.join(dm_submodules), + guess_modules=ntab.join(guess_modules), + density_modules=ntab.join(density_modules))) def _parse_densities_dat(filepaths, sym2Z) -> dict: @@ -299,8 +307,6 @@ def _parse_densities(filepaths, sym2Z, extension=".dat") -> dict: if (extension == ".dat"): return _parse_densities_dat(filepaths, sym2Z) - elif (extension == ".xml"): - return _parse_densities_xml(filepaths, sym2Z) else: raise RuntimeError( "Unsupported atomic density file format: {}".format(extension)) diff --git a/utils/data_management/helper_fxns.py b/utils/data_management/helper_fxns.py index 253e5181..88ecdb72 100644 --- a/utils/data_management/helper_fxns.py +++ b/utils/data_management/helper_fxns.py @@ -16,6 +16,7 @@ """ import os +import datetime def find_files(source_root, extensions, recursive=False): @@ -159,7 +160,7 @@ def write_warning(fout, script_name, prefix=""): """ warning = ("""{1}/* -{1} * Copyright 2022 NWChemEx-Project +{1} * Copyright {2} NWChemEx-Project {1} * {1} * Licensed under the Apache License, Version 2.0 (the "License"); {1} * you may not use this file except in compliance with the License. @@ -180,6 +181,6 @@ def write_warning(fout, script_name, prefix=""): {1} * NOTE: Any modifications made in this file will be lost next time {1} * {0} is run. {1} */ -""").format(script_name, prefix) +""").format(script_name, prefix, datetime.datetime.today().year) fout.write(warning) From a7d612e51df5d7741b8d79f791030e11a637d585 Mon Sep 17 00:00:00 2001 From: "Jonathan M. Waldrop" Date: Fri, 25 Jul 2025 10:27:05 -0500 Subject: [PATCH 3/4] Edit generate_density.py docstring --- utils/data_management/generate_densities.py | 17 +---------------- 1 file changed, 1 insertion(+), 16 deletions(-) diff --git a/utils/data_management/generate_densities.py b/utils/data_management/generate_densities.py index 0562a164..62c0eeea 100644 --- a/utils/data_management/generate_densities.py +++ b/utils/data_management/generate_densities.py @@ -30,22 +30,7 @@ -r, --recursive Toggle on recursive search through the basis set source directory. Default OFF. -a ATOMS_DIR, --atoms_dir ATOMS_DIR The path to where ElementNames.txt can be found. - -This script creates the following files based on the include and source -directories given. The directories are not created by this script and must -be present before running it. - -:: - - +---include - | |---nwx_atomic_densities.hpp - | - +---src - | |---nwx_atomic_densities.cpp - | |---atomic_densities (this directory must be made manually before run this python script) - | |---add_density.cmake - | |--- - | + """ import argparse From d975b665d32305376178a8a7f78616f7d60f1c74 Mon Sep 17 00:00:00 2001 From: "github-actions[bot]" Date: Fri, 25 Jul 2025 15:28:22 +0000 Subject: [PATCH 4/4] Committing clang-format changes --- src/chemcache/chemcache_mm.cpp | 2 +- utils/data_management/generate_densities.py | 10 +++------- utils/data_management/helper_fxns.py | 3 ++- 3 files changed, 6 insertions(+), 9 deletions(-) diff --git a/src/chemcache/chemcache_mm.cpp b/src/chemcache/chemcache_mm.cpp index e5da546e..8947bff0 100644 --- a/src/chemcache/chemcache_mm.cpp +++ b/src/chemcache/chemcache_mm.cpp @@ -16,8 +16,8 @@ #include "atoms/atoms.hpp" #include "bases/bases.hpp" -#include "density/density.hpp" #include "chemcache/chemcache_mm.hpp" +#include "density/density.hpp" #include "hydrocarbons/hydrocarbons.hpp" #include "molecules/molecules.hpp" diff --git a/utils/data_management/generate_densities.py b/utils/data_management/generate_densities.py index 62c0eeea..3d5b6423 100644 --- a/utils/data_management/generate_densities.py +++ b/utils/data_management/generate_densities.py @@ -80,7 +80,7 @@ def _write_den_files(out_dir: str, }} // namespace chemcache ''' - source_template=''' + source_template = ''' #include "../density.hpp" #include "{s_name}.hpp" @@ -134,8 +134,7 @@ def _write_den_files(out_dir: str, values = make_square_arr(basis_set[str(z)].split(), spacer="\n" + tab * 4) n = int(len(basis_set[str(z)].split())**0.5) - cases.append( - cases_template.format(t=tab, Z=z, n=n, values=values)) + cases.append(cases_template.format(t=tab, Z=z, n=n, values=values)) header_file = os.path.join(out_dir, s_name + ".hpp") with open(header_file, 'w') as fout: @@ -148,9 +147,7 @@ def _write_den_files(out_dir: str, source_file = os.path.join(out_dir, s_name + ".cpp") with open(source_file, 'w') as fout: helpers.write_warning(fout, os.path.basename(__file__)) - fout.write( - source_template.format(d_name=d_name, - s_name=s_name)) + fout.write(source_template.format(d_name=d_name, s_name=s_name)) def _write_densities(src_dir: str, bases: dict, tab=" ") -> None: @@ -226,7 +223,6 @@ def _write_densities(src_dir: str, bases: dict, tab=" ") -> None: guess_modules.append(guess_mod_template.format(d_name)) density_modules.append(den_mod_template.format(s_name, d_name)) - bases_file = os.path.join(src_dir, "density.hpp") with open(bases_file, 'w') as fout: helpers.write_warning(fout, os.path.basename(__file__)) diff --git a/utils/data_management/helper_fxns.py b/utils/data_management/helper_fxns.py index 88ecdb72..910df9cf 100644 --- a/utils/data_management/helper_fxns.py +++ b/utils/data_management/helper_fxns.py @@ -181,6 +181,7 @@ def write_warning(fout, script_name, prefix=""): {1} * NOTE: Any modifications made in this file will be lost next time {1} * {0} is run. {1} */ -""").format(script_name, prefix, datetime.datetime.today().year) +""").format(script_name, prefix, + datetime.datetime.today().year) fout.write(warning)