-
Notifications
You must be signed in to change notification settings - Fork 4
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Expose Jordan Wigner to Python. Add HTTP server for cudaq-pyscf (#5)
* Add JW to python, add http server for pyscf Signed-off-by: Alex McCaskey <[email protected]> * cleanup Signed-off-by: Alex McCaskey <[email protected]> * clang format Signed-off-by: Alex McCaskey <[email protected]> * fix error Signed-off-by: Alex McCaskey <[email protected]> * cleanup Signed-off-by: Alex McCaskey <[email protected]> * add one particle op Signed-off-by: Alex McCaskey <[email protected]> --------- Signed-off-by: Alex McCaskey <[email protected]>
- Loading branch information
Showing
32 changed files
with
1,603 additions
and
1,641 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
123 changes: 123 additions & 0 deletions
123
cudaqlib/operators/chemistry/drivers/pyscf/RESTPySCFDriver.cpp
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,123 @@ | ||
| /******************************************************************************* | ||
| * Copyright (c) 2022 - 2023 NVIDIA Corporation & Affiliates. * | ||
| * All rights reserved. * | ||
| * * | ||
| * This source code and the accompanying materials are made available under * | ||
| * the terms of the Apache License 2.0 which accompanies this distribution. * | ||
| ******************************************************************************/ | ||
|
|
||
| #include "nlohmann/json.hpp" | ||
|
|
||
| #include "cudaqlib/operators/chemistry/MoleculePackageDriver.h" | ||
| #include "cudaqlib/operators/fermion/fermion_to_spin.h" | ||
| #include "cudaqlib/utils/library_utils.h" | ||
|
|
||
| #include "common/RestClient.h" | ||
|
|
||
| #include <filesystem> | ||
| #include <fmt/core.h> | ||
| #include <fstream> | ||
|
|
||
| namespace cudaq::operators { | ||
|
|
||
| class RESTPySCFDriver | ||
| : public details::MoleculePackageDriver_impl<RESTPySCFDriver> { | ||
|
|
||
| public: | ||
| bool is_available() const override { | ||
| RestClient client; | ||
| std::map<std::string, std::string> headers; | ||
| try { | ||
| auto res = client.get("localhost:8000/", "status", headers); | ||
| if (res.contains("status") && | ||
| res["status"].get<std::string>() == "available") | ||
| return true; | ||
| } catch (std::exception &e) { | ||
| return false; | ||
| } | ||
| return true; | ||
| } | ||
|
|
||
| /// @brief Create the molecular hamiltonian | ||
| operators::molecular_hamiltonian | ||
| createMolecule(const molecular_geometry &geometry, const std::string &basis, | ||
| int spin, int charge, molecule_options options) override { | ||
| std::string xyzFileStr = ""; | ||
| // Convert the geometry to an XYZ string | ||
| for (auto &atom : geometry) | ||
| xyzFileStr += | ||
| fmt::format("{} {:f} {:f} {:f}; ", atom.name, atom.coordinates[0], | ||
| atom.coordinates[1], atom.coordinates[2]); | ||
|
|
||
| RestClient client; | ||
| nlohmann::json payload = {{"xyz", xyzFileStr}, | ||
| {"basis", basis}, | ||
| {"spin", spin}, | ||
| {"charge", charge}, | ||
| {"type", "gas_phase"}, | ||
| {"symmetry", false}, | ||
| {"cycles", options.cycles}, | ||
| {"initguess", options.initguess}, | ||
| {"UR", options.UR}, | ||
| {"MP2", options.MP2}, | ||
| {"natorb", options.natorb}, | ||
| {"casci", options.casci}, | ||
| {"ccsd", options.ccsd}, | ||
| {"casscf", options.casscf}, | ||
| {"integrals_natorb", options.integrals_natorb}, | ||
| {"integrals_casscf", options.integrals_casscf}, | ||
| {"verbose", options.verbose}}; | ||
| if (options.nele_cas.has_value()) | ||
| payload["nele_cas"] = options.nele_cas.value(); | ||
| if (options.norb_cas.has_value()) | ||
| payload["norb_cas"] = options.norb_cas.value(); | ||
| if (options.potfile.has_value()) | ||
| payload["potfile"] = options.potfile.value(); | ||
|
|
||
| std::map<std::string, std::string> headers{ | ||
| {"Content-Type", "application/json"}}; | ||
| auto metadata = client.post("localhost:8000/", "create_molecule", payload, | ||
| headers, true); | ||
|
|
||
| // Get the energy, num orbitals, and num qubits | ||
| std::unordered_map<std::string, double> energies; | ||
| for (auto &[energyName, E] : metadata["energies"].items()) | ||
| energies.insert({energyName, E}); | ||
|
|
||
| double energy = 0.0; | ||
| if (energies.contains("nuclear_energy")) | ||
| energy = energies["nuclear_energy"]; | ||
| else if (energies.contains("core_energy")) | ||
| energy = energies["core_energy"]; | ||
|
|
||
| auto numOrb = metadata["num_orbitals"].get<std::size_t>(); | ||
| auto numQubits = 2 * numOrb; | ||
| auto num_electrons = metadata["num_electrons"].get<std::size_t>(); | ||
|
|
||
| // Get the operators | ||
| fermion_op fermionOp(numQubits, energy); | ||
| std::unordered_map<std::string, fermion_op> operators; | ||
| auto hpqElements = metadata["hpq"]["data"]; | ||
| auto hpqrsElements = metadata["hpqrs"]["data"]; | ||
| std::vector<std::complex<double>> hpqValues, hpqrsValues; | ||
| for (auto &element : hpqElements) | ||
| hpqValues.push_back({element[0].get<double>(), element[1].get<double>()}); | ||
| for (auto &element : hpqrsElements) | ||
| hpqrsValues.push_back( | ||
| {element[0].get<double>(), element[1].get<double>()}); | ||
| fermionOp.hpq.set_data(hpqValues); | ||
| fermionOp.hpqrs.set_data(hpqrsValues); | ||
|
|
||
| // Transform to a spin operator | ||
| auto transform = fermion_to_spin::get(options.fermion_to_string); | ||
| auto spinHamiltonian = transform->generate(fermionOp); | ||
|
|
||
| // Return the molecular hamiltonian | ||
| return operators::molecular_hamiltonian{ | ||
| spinHamiltonian, std::move(fermionOp), num_electrons, numOrb, energies}; | ||
| } | ||
|
|
||
| CUDAQ_REGISTER_MOLECULEPACKAGEDRIVER(RESTPySCFDriver) | ||
| }; | ||
|
|
||
| } // namespace cudaq::operators |
Oops, something went wrong.