From af4387f215461b0bbc84e1efe49e8d3a77e4d1c1 Mon Sep 17 00:00:00 2001 From: James Brown <84878946+JamesB-1qbit@users.noreply.github.com> Date: Thu, 12 Oct 2023 14:39:32 -0400 Subject: [PATCH 01/10] QM/MM support with electrostatic embedding (#336) * QMMM with psi4 and pyscf * corner case to handle psi4 v1.6 * support for rdkit * improved support for multiple pdb files * Added MMChargesSolver class, IntegralSolver can be chosen --- .github/workflows/continuous_integration.yml | 8 +- .github/workflows/run_psi4_test.yml | 5 +- tangelo/algorithms/classical/ccsd_solver.py | 18 +- tangelo/algorithms/classical/fci_solver.py | 16 +- .../oniom/_helpers/helper_classes.py | 50 +++--- .../problem_decomposition/qmmm/__init__.py | 15 ++ .../qmmm/qmmm_problem_decomposition.py | 166 ++++++++++++++++++ .../tests/qmmm/__init__.py | 13 ++ .../tests/qmmm/ala_ala_ala.pdb | 1 + .../tests/qmmm/ala_ala_ala_shifted.pdb | 1 + .../tests/qmmm/test_qmmm.py | 81 +++++++++ .../molecular_computation/__init__.py | 4 +- .../integral_solver_psi4.py | 161 ++++++++++++++++- .../integral_solver_pyscf.py | 111 +++++++++++- .../mm_charges_solver.py | 159 +++++++++++++++++ .../molecular_computation/molecule.py | 33 ++-- .../tests/ala_ala_ala.pdb | 37 ++++ .../tests/ala_ala_ala_shifted.pdb | 72 ++++++++ .../molecular_computation/tests/test_psi4.py | 36 +++- 19 files changed, 942 insertions(+), 45 deletions(-) create mode 100644 tangelo/problem_decomposition/qmmm/__init__.py create mode 100644 tangelo/problem_decomposition/qmmm/qmmm_problem_decomposition.py create mode 100644 tangelo/problem_decomposition/tests/qmmm/__init__.py create mode 120000 tangelo/problem_decomposition/tests/qmmm/ala_ala_ala.pdb create mode 120000 tangelo/problem_decomposition/tests/qmmm/ala_ala_ala_shifted.pdb create mode 100644 tangelo/problem_decomposition/tests/qmmm/test_qmmm.py create mode 100644 tangelo/toolboxes/molecular_computation/mm_charges_solver.py create mode 100644 tangelo/toolboxes/molecular_computation/tests/ala_ala_ala.pdb create mode 100644 tangelo/toolboxes/molecular_computation/tests/ala_ala_ala_shifted.pdb diff --git a/.github/workflows/continuous_integration.yml b/.github/workflows/continuous_integration.yml index 4dffdc282..2b961f766 100755 --- a/.github/workflows/continuous_integration.yml +++ b/.github/workflows/continuous_integration.yml @@ -18,7 +18,7 @@ jobs: with: python-version: ${{ matrix.python-version }} - - name: Install pip, wheel, pytest, jupyter + - name: Install pip, wheel, pytest, jupyter, pyqsp run: | python -m pip install --upgrade pip pip install wheel @@ -77,6 +77,12 @@ jobs: python -m pip install git+https://github.com/pyscf/semiempirical if: always() + - name: Install rdkit, openbabel-wheel + run: | + python -m pip install rdkit + python -m pip install openbabel-wheel + if: always() + - name: tangelo tests run: | cd tangelo diff --git a/.github/workflows/run_psi4_test.yml b/.github/workflows/run_psi4_test.yml index 1f3c20723..6585f696b 100755 --- a/.github/workflows/run_psi4_test.yml +++ b/.github/workflows/run_psi4_test.yml @@ -31,12 +31,15 @@ jobs: conda init if: always() - - name: Install pip, wheel, pytest, jupyter + - name: Install pip, wheel, pytest, jupyter, openbabel, rdkit, openmm run: | python -m pip install --upgrade pip pip install wheel pip install pytest pip install pytest-cov + pip install rdkit + pip install openbabel-wheel + conda install -c conda-forge openmm - name: Install qulacs run: | diff --git a/tangelo/algorithms/classical/ccsd_solver.py b/tangelo/algorithms/classical/ccsd_solver.py index 987c79c07..659b83890 100644 --- a/tangelo/algorithms/classical/ccsd_solver.py +++ b/tangelo/algorithms/classical/ccsd_solver.py @@ -21,7 +21,7 @@ from sympy.combinatorics.permutations import Permutation from tangelo.toolboxes.molecular_computation.molecule import SecondQuantizedMolecule -from tangelo.toolboxes.molecular_computation import IntegralSolverPsi4, IntegralSolverPySCF +from tangelo.toolboxes.molecular_computation import IntegralSolverPsi4, IntegralSolverPySCF, IntegralSolverPsi4QMMM from tangelo.algorithms.electronic_structure_solver import ElectronicStructureSolver from tangelo.helpers.utils import installed_chem_backends, is_package_installed @@ -161,9 +161,10 @@ def __init__(self, molecule: SecondQuantizedMolecule): f"with a UHF reference in {self.__class__.__name__}") # Frozen orbitals must be declared before calling compute_mean_field to be saved in ref_wfn for Psi4 ccsd. - intsolve = IntegralSolverPsi4() + intsolve = IntegralSolverPsi4() if not hasattr(molecule.solver, "charges") else IntegralSolverPsi4QMMM(molecule.solver.combinedcharges) self.backend.set_options({'basis': molecule.basis, 'frozen_docc': [self.n_frozen_occ], 'frozen_uocc': [self.n_frozen_vir], 'reference': self.ref}) + self.molecule = SecondQuantizedMolecule(xyz=molecule.xyz, q=molecule.q, spin=molecule.spin, solver=intsolve, basis=molecule.basis, @@ -171,7 +172,9 @@ def __init__(self, molecule: SecondQuantizedMolecule): symmetry=False, uhf=molecule.uhf, frozen_orbitals=molecule.frozen_orbitals) + self.init_mo_coeff = molecule.mo_coeff + self.extra_nuc_energy = 0. if not hasattr(molecule.solver, "charges") else self.molecule.solver.ext_pot.computeNuclearEnergy(self.molecule.solver.mol) self.basis = molecule.basis def simulate(self): @@ -212,9 +215,14 @@ def simulate(self): self.backend.set_options({'basis': self.basis, 'frozen_docc': [self.n_frozen_occ], 'frozen_uocc': [self.n_frozen_vir], 'qc_module': 'ccenergy', 'reference': self.ref}) - energy, self.ccwfn = self.backend.energy('ccsd', molecule=self.molecule.solver.mol, - basis=self.basis, return_wfn=True, ref_wfn=wfn) - return energy + if hasattr(self.molecule, "charges") and self.backend.__version__ >= "1.6": + energy, self.ccwfn = self.backend.energy('ccsd', molecule=self.molecule.solver.mol, + basis=self.basis, return_wfn=True, ref_wfn=wfn, + external_potentials=self.molecule.solver.external_potentials) + else: + energy, self.ccwfn = self.backend.energy('ccsd', molecule=self.molecule.solver.mol, + basis=self.basis, return_wfn=True, ref_wfn=wfn) + return energy + self.extra_nuc_energy def get_rdm(self): """Compute the Full CI 1- and 2-particle reduced density matrices. diff --git a/tangelo/algorithms/classical/fci_solver.py b/tangelo/algorithms/classical/fci_solver.py index 34ce88f34..6da735ef1 100644 --- a/tangelo/algorithms/classical/fci_solver.py +++ b/tangelo/algorithms/classical/fci_solver.py @@ -174,8 +174,12 @@ def __init__(self, molecule: SecondQuantizedMolecule): self.backend.core.clean_variables() self.ciwfn = None self.degenerate_mo_energies = False + self.extra_nuc_energy = 0 if isinstance(molecule.solver, IntegralSolverPsi4) and not molecule.symmetry: self.molecule = molecule + if hasattr(molecule.solver, "chrgfield"): + self.chrgfield = molecule.solver.chrgfield + self.extra_nuc_energy = self.molecule.solver.ext_pot.computeNuclearEnergy(self.molecule.solver.mol) else: self.degenerate_mo_energies = np.any(np.isclose(molecule.mo_energies[1:], molecule.mo_energies[:-1])) self.molecule = SecondQuantizedMolecule(xyz=molecule.xyz, q=molecule.q, spin=molecule.spin, @@ -210,10 +214,20 @@ def simulate(self): for swap_op in swap_ops: wfn.Ca().rotate_columns(0, swap_op[0], swap_op[1], np.deg2rad(90)) + if hasattr(self, "chrgfield"): + # TODO: Remove support for older version. + if self.backend.__version__ < "1.6": + self.backend.core.set_global_option_python('EXTERN', self.chrgfield.extern) + else: + energy, self.ciwfn = self.backend.energy('fci', molecule=self.molecule.solver.mol, + basis=self.basis, return_wfn=True, + ref_wfn=wfn, external_potentials=self.molecule.solver.external_potentials) + return energy + self.extra_nuc_energy + energy, self.ciwfn = self.backend.energy('fci', molecule=self.molecule.solver.mol, basis=self.basis, return_wfn=True, ref_wfn=wfn) - return energy + return energy + self.extra_nuc_energy def get_rdm(self): """Compute the Full CI 1- and 2-particle reduced density matrices. diff --git a/tangelo/problem_decomposition/oniom/_helpers/helper_classes.py b/tangelo/problem_decomposition/oniom/_helpers/helper_classes.py index 4a532f3b2..be5adf88d 100644 --- a/tangelo/problem_decomposition/oniom/_helpers/helper_classes.py +++ b/tangelo/problem_decomposition/oniom/_helpers/helper_classes.py @@ -23,9 +23,9 @@ import numpy as np from scipy.spatial.transform import Rotation as R -from tangelo import SecondQuantizedMolecule from tangelo.algorithms import CCSDSolver, FCISolver, VQESolver, MINDO3Solver, ADAPTSolver, QITESolver from tangelo.problem_decomposition.oniom._helpers.capping_groups import elements, chemical_groups +from tangelo.toolboxes.molecular_computation.molecule import SecondQuantizedMolecule, get_default_integral_solver class Link: @@ -96,7 +96,7 @@ def relink(self, geometry): class Fragment: - def __init__(self, solver_low: str, options_low: dict = None, solver_high: str = None, options_high: dict = None, + def __init__(self, solver_low: str = None, options_low: dict = None, solver_high: str = None, options_high: dict = None, selected_atoms: Union[int, List[int]] = None, charge: int = 0, spin: int = 0, broken_links: List[Link] = None): """Fragment class for the ONIOM solver. Each fragment can have broken links. In this case, they are capped with a chosen atom. Each fragment @@ -134,8 +134,11 @@ def __init__(self, solver_low: str, options_low: dict = None, solver_high: str = self.selected_atoms = selected_atoms + if solver_low is None and solver_high is None: + raise ValueError("At least one of solver high or solver low must be specified.") + # Solver with low accuracy. - self.solver_low = solver_low.upper() + self.solver_low = solver_low.upper() if solver_low is not None else solver_low self.options_low = options_low if options_low is not None else default_solver_options # Solver with higher accuracy. @@ -147,7 +150,7 @@ def __init__(self, solver_low: str, options_low: dict = None, solver_high: str = # Check if the solvers are implemented in ONIOM. builtin_solvers = self.supported_classical_solvers.keys() | self.supported_quantum_solvers.keys() - if self.solver_low not in builtin_solvers: + if self.solver_low and self.solver_low not in builtin_solvers: raise NotImplementedError(f"This {self.solver_low} solver has not been implemented yet in {self.__class__.__name__}") elif self.solver_high and self.solver_high not in builtin_solvers: raise NotImplementedError(f"This {self.solver_high} solver has not been implemented yet in {self.__class__.__name__}") @@ -161,26 +164,29 @@ def __init__(self, solver_low: str, options_low: dict = None, solver_high: str = self.mol_high = None self.e_fragment = None - def build(self): + def build(self, integral_solver=None): """Get the solver objects for this layer. Also defined molecule objects.""" + solver = get_default_integral_solver()() if integral_solver is None else integral_solver + # Low accuracy solver. # We begin by defining the molecule. - if self.mol_low is None: - self.mol_low = self.get_mol(self.options_low["basis"], self.options_low.get("frozen_orbitals", None)) - # Basis is only relevant when computing the mean-field. After this, - # it is discarded (not needed for electronic solver because they - # retrieved it from the molecule object). - self.options_low = {i: self.options_low[i] for i in self.options_low if i not in ["basis", "frozen_orbitals"]} + if self.solver_low is not None: + if self.mol_low is None: + self.mol_low = self.get_mol(self.options_low["basis"], solver, self.options_low.get("frozen_orbitals", None)) + # Basis is only relevant when computing the mean-field. After this, + # it is discarded (not needed for electronic solver because they + # retrieved it from the molecule object). + self.options_low = {i: self.options_low[i] for i in self.options_low if i not in ["basis", "frozen_orbitals"]} - self.solver_low = self.get_solver(self.mol_low, self.solver_low, self.options_low) + self.solver_low = self.get_solver(self.mol_low, self.solver_low, self.options_low) # Higher accuracy solver. if self.solver_high is not None: # Molecule is reconstructed (in case a different basis is used). if self.mol_high is None: - self.mol_high = self.get_mol(self.options_high["basis"], self.options_high.get("frozen_orbitals", None)) + self.mol_high = self.get_mol(self.options_high["basis"], solver, self.options_high.get("frozen_orbitals", None)) # Same process done as in low accuracy process. self.options_high = {i: self.options_high[i] for i in self.options_high if i not in ["basis", "frozen_orbitals"]} @@ -194,27 +200,31 @@ def simulate(self): """ # Low accuracy solver. - e_low = Fragment.get_energy(self.mol_low, self.solver_low) + self.e_low = 0 + if self.solver_low is not None: + self.e_low = Fragment.get_energy(self.mol_low, self.solver_low) # Higher accuracy solver. - e_high = 0. + self.e_high = 0. if self.solver_high is not None: - e_high = Fragment.get_energy(self.mol_high, self.solver_high) + self.e_high = Fragment.get_energy(self.mol_high, self.solver_high) # Contribution from low accuracy is substracted, as defined by ONIOM. - e_low *= -1 + self.e_low *= -1 - self.e_fragment = e_high + e_low + self.e_fragment = self.e_high + self.e_low return self.e_fragment - def get_mol(self, basis, frozen=None): + def get_mol(self, basis, integral_solver=None, frozen=None): """Get the molecule object for this fragment (with a specified basis). Returns: SecondQuantizedMolecule: Molecule object. """ - return SecondQuantizedMolecule(self.geometry, self.charge, self.spin, basis=basis, frozen_orbitals=frozen) + solver = get_default_integral_solver()() if integral_solver is None else integral_solver + + return SecondQuantizedMolecule(self.geometry, self.charge, self.spin, solver, basis=basis, frozen_orbitals=frozen) @staticmethod def get_energy(molecule, solver): diff --git a/tangelo/problem_decomposition/qmmm/__init__.py b/tangelo/problem_decomposition/qmmm/__init__.py new file mode 100644 index 000000000..99e023cef --- /dev/null +++ b/tangelo/problem_decomposition/qmmm/__init__.py @@ -0,0 +1,15 @@ +# Copyright 2023 Good Chemistry Company. +# +# 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. + +from tangelo.problem_decomposition.oniom._helpers.helper_classes import Fragment, Link diff --git a/tangelo/problem_decomposition/qmmm/qmmm_problem_decomposition.py b/tangelo/problem_decomposition/qmmm/qmmm_problem_decomposition.py new file mode 100644 index 000000000..9ac71a33a --- /dev/null +++ b/tangelo/problem_decomposition/qmmm/qmmm_problem_decomposition.py @@ -0,0 +1,166 @@ +# Copyright 2023 Good Chemistry Company. +# +# 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. + +"""QM/MM module where the user specifies either the number (if beginning from start of +list), or the indices, of atoms which are to be identified as the model +system(s), from the larger molecular system. + +Main model class for running qmmm-calculations. This is analogous to the +scf.RHF, etc. methods, requiring however a bit more information. User supplies +an atomic geometry, and specifies the system, as well as necessary models, +of increasing sophistication. + +Reference: + - A. Warshel, M. Levitt, + Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme, + Journal of Molecular Biology, + Volume 103, Issue 2, 1976, Pages 227-249. + https://doi.org/10.1016/0022-2836(76)90311-9. +""" +from typing import List, Union, Tuple + +from tangelo.problem_decomposition.problem_decomposition import ProblemDecomposition +from tangelo.problem_decomposition.oniom._helpers.helper_classes import Fragment +from tangelo.toolboxes.molecular_computation.molecule import atom_string_to_list, get_default_integral_solver, get_integral_solver +from tangelo.toolboxes.molecular_computation.mm_charges_solver import MMChargesSolver, get_mm_package +from tangelo.toolboxes.molecular_computation.integral_solver import IntegralSolver + + +class QMMMProblemDecomposition(ProblemDecomposition): + + def __init__(self, opt_dict: dict): + """Main class for the QM/MM hybrid solver. It defines a QM region (to be solved using quantum chemistry + or the quantum computer) and an MM region solved via a force field. + + The QM region includes the partial charges from a force-field calculation. + + Attributes: + geometry (string or list): XYZ atomic coords (in "str float float..." + or [[str, (float, float, float)], ...] format) or a pdb file. + If a pdb file is used, openMM must be installed. + charges (Union[List[str], List[Tuple[float, Tuple[float, float, float]]]]): The charges and their positions + used for the electrostatic embedding of the QM region. + Each item in the list is either a filename or (charge, (x, y, z)) + qmfragment (Fragment): Specification of the QM region its solvers. + mmpackage (Union[MMChargesSolver, str]): Either a str identifier for an MMChargesSolver or an MMChargesSolverObject + integral_solver (IntegralSolver): An unitialized IntegralSolver class that accepts charges as an argument in the form + as defined above. + verbose (bolean): Verbose flag. + """ + + copt_dict = opt_dict.copy() + self.geometry: Union[str, List[Tuple[str, Tuple[float]]]] = copt_dict.pop("geometry", None) + self.charges: Union[List(str), List[Tuple[float, Tuple[float, float, float]]]] = copt_dict.pop("charges", None) + self.qmfragment: Fragment = copt_dict.pop("qmfragment", None) + self.verbose: bool = copt_dict.pop("verbose", False) + mmpackage: Union[MMChargesSolver, str] = copt_dict.pop("mmpackage", "default") + self.mmpackage: MMChargesSolver = mmpackage if isinstance(mmpackage, MMChargesSolver) else get_mm_package(mmpackage) + integral_solver: IntegralSolver = copt_dict.pop("integral_solver", "default") + + self.supported_mm_packages = ["openmm", "rdkit"] + + self.mmcharges: List[Tuple[float, Tuple[float, float, float]]] = [] + self.pdbgeometry = False + self.qmcharges = None + + if isinstance(self.geometry, str): + self.pdbgeometry = True + if self.mmpackage is None: + raise ModuleNotFoundError(f"Any of {self.supported_mm_packages} is required to use {self.__class__.__name__} when supplying only a pdb file") + + qmcharges, self.geometry = self.mmpackage.get_charges([self.geometry]) + self.qmcharges = [(charge, self.geometry[i][1]) for i, charge in enumerate(qmcharges)] + if isinstance(self.charges, list) and isinstance(self.charges[0], str): + charges, geometry = self.mmpackage.get_charges(self.charges) + self.mmcharges += [(charge, geometry[i][1]) for i, charge in enumerate(charges)] + + if copt_dict.keys(): + raise KeyError(f"Keywords :: {copt_dict.keys()}, not available in {self.__class__.__name__}.") + + # Raise error if geometry or qm fragment were not provided by user + + if not self.geometry or not self.qmfragment: + raise ValueError(f"A geometry and qm fragment must be provided when instantiating {self.__class__.__name__}.") + + self.geometry = atom_string_to_list(self.geometry) if isinstance(self.geometry, str) else self.geometry + + # Distribute atoms to QM region or add to self.mmcharges for use in IntegralSolver + self.distribute_atoms() + + # Set integral solver + if isinstance(integral_solver, str): + self.integral_solver = (get_default_integral_solver(qmmm=True)(charges=self.mmcharges) if integral_solver == "default" else + get_integral_solver(integral_solver, qmmm=True)(charges=self.mmcharges)) + else: + self.integral_solver = integral_solver(charges=self.mmcharges) + + self.qmfragment.build(self.integral_solver) + + def distribute_atoms(self): + """For each fragment, the atom selection is passed to the Fragment + object. Depending on the input, the method has several behaviors. + """ + + if isinstance(self.charges, list) and isinstance(self.charges[0], tuple): + self.mmcharges += self.charges + + # Case when no atoms are selected -> whole system. i.e. no added partial charges + if self.qmfragment.selected_atoms is None: + self.qmfragment.geometry = self.geometry + + # Case where an int is detected -> first n atoms. + elif type(self.qmfragment.selected_atoms) is int: + self.qmfragment.geometry = self.geometry[:self.qmfragment.selected_atoms] + if self.pdbgeometry: + self.mmcharges += self.qmcharges[self.qmfragment.selected_atoms:] + + # Case where a list of int is detected -> atom indexes are selected. + # First atom is 0. + elif isinstance(self.qmfragment.selected_atoms, list) and all(isinstance(id_atom, int) for id_atom in self.qmfragment.selected_atoms): + self.qmfragment.geometry = [self.geometry[n] for n in self.qmfragment.selected_atoms] + if self.pdbgeometry: + self.mmcharges += [self.qmcharges[n] for n in range(len(self.geometry)) if n not in self.qmfragment.selected_atoms] + + # Otherwise, an error is raised (list of float, str, etc.). + else: + raise TypeError("selected_atoms must be an int or a list of int.") + + # If there are broken_links (other than an empty list or None). + # The whole molecule geometry is needed to compute the position of + # the capping atom (or functional group). + if self.qmfragment.broken_links: + for li in self.qmfragment.broken_links: + self.qmfragment.geometry += li.relink(self.geometry) + + def simulate(self): + """Run the QM/MM electrostatic embedding calculation + + Returns: + float: Total QM/MM energy. + """ + + return self.qmfragment.simulate() + + def get_resources(self): + """Estimate the resources required by QM/MM. Only supports fragments + solved with quantum solvers. Resources for each fragments are outputed + as a dictionary. + """ + + quantum_resources = self.qmfragment.get_resources() + + if self.verbose: + print(f"\t\t{quantum_resources}\n") + + return quantum_resources diff --git a/tangelo/problem_decomposition/tests/qmmm/__init__.py b/tangelo/problem_decomposition/tests/qmmm/__init__.py new file mode 100644 index 000000000..8c1a20422 --- /dev/null +++ b/tangelo/problem_decomposition/tests/qmmm/__init__.py @@ -0,0 +1,13 @@ +# Copyright 2023 Good Chemistry Company. +# +# 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. diff --git a/tangelo/problem_decomposition/tests/qmmm/ala_ala_ala.pdb b/tangelo/problem_decomposition/tests/qmmm/ala_ala_ala.pdb new file mode 120000 index 000000000..132b9d5ef --- /dev/null +++ b/tangelo/problem_decomposition/tests/qmmm/ala_ala_ala.pdb @@ -0,0 +1 @@ +../../../toolboxes/molecular_computation/tests/ala_ala_ala.pdb \ No newline at end of file diff --git a/tangelo/problem_decomposition/tests/qmmm/ala_ala_ala_shifted.pdb b/tangelo/problem_decomposition/tests/qmmm/ala_ala_ala_shifted.pdb new file mode 120000 index 000000000..084256382 --- /dev/null +++ b/tangelo/problem_decomposition/tests/qmmm/ala_ala_ala_shifted.pdb @@ -0,0 +1 @@ +../../../toolboxes/molecular_computation/tests/ala_ala_ala_shifted.pdb \ No newline at end of file diff --git a/tangelo/problem_decomposition/tests/qmmm/test_qmmm.py b/tangelo/problem_decomposition/tests/qmmm/test_qmmm.py new file mode 100644 index 000000000..802de33cb --- /dev/null +++ b/tangelo/problem_decomposition/tests/qmmm/test_qmmm.py @@ -0,0 +1,81 @@ +# Copyright 2023 Good Chemistry Company. +# +# 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. + +import os +import unittest + +from tangelo.algorithms.variational import BuiltInAnsatze +from tangelo.problem_decomposition.qmmm.qmmm_problem_decomposition import QMMMProblemDecomposition +from tangelo.problem_decomposition.oniom._helpers.helper_classes import Fragment, Link +from tangelo.toolboxes.molecular_computation.mm_charges_solver import MMChargesSolverRDKit +from tangelo.toolboxes.molecular_computation.molecule import get_default_integral_solver + +pwd_this_test = os.path.dirname(os.path.abspath(__file__))+"/" +pdb_file = pwd_this_test + "ala_ala_ala.pdb" +pdb_file_shifted = pwd_this_test + "ala_ala_ala_shifted.pdb" + + +class QMMMTest(unittest.TestCase): + + def test_energy_fci_hf(self): + """Testing the QM/MM energy with a HF molecule and an partial charge of -0.3 at (0.5, 0.6, 0.8) at FCI level + """ + + options_both = {"basis": "sto-3g"} + geometry = [("H", (0, 0, 0)), ("F", (0, 0, 1))] + charges = [(-0.3, (0.5, 0.6, 0.8))] + + system = Fragment(solver_high="fci", options_low=options_both) + qmmm_model_cc = QMMMProblemDecomposition({"geometry": geometry, "qmfragment": system, "charges": charges}) + + e_qmmm_cc = qmmm_model_cc.simulate() + self.assertAlmostEqual(-98.62087, e_qmmm_cc, places=4) + + def test_energy_ccsd_ala_ala_ala(self): + """Test that the QM/MM energy is correct when a pdb file is provided and indices are selected as qm region using Fragment""" + + # Test for selected atoms with default integral solver. + frag = Fragment(solver_high="ccsd", selected_atoms=[6, 7, 8, 9], broken_links=[Link(6, 4, factor=0.71)], + options_high={"basis": "sto-3g"}) + qmmm = QMMMProblemDecomposition({"geometry": pdb_file, "qmfragment": frag, "mmpackage": "rdkit"}) + + energy = qmmm.simulate() + + self.assertAlmostEqual(-39.67720, energy, delta=1.e-4) + + # Test when supplying an integral solver. + frag = Fragment(solver_high="ccsd", selected_atoms=[6, 7, 8, 9], broken_links=[Link(6, 4, factor=0.71)], + options_high={"basis": "sto-3g"}) + qmmm = QMMMProblemDecomposition({"geometry": pdb_file, "qmfragment": frag, "mmpackage": "rdkit", + "integral_solver": get_default_integral_solver(qmmm=True)}) + + energy = qmmm.simulate() + + self.assertAlmostEqual(-39.67720, energy, delta=1.e-4) + + def test_energy_vqe_h2_ala_ala_ala(self): + """Test that the reference energy is returned when an H2 QM geometry is placed next to a pdb charges with VQE as the solver""" + + for mmpackage in ["rdkit", MMChargesSolverRDKit()]: + qmmm_h2 = QMMMProblemDecomposition({"geometry": [("H", (-2, 0, 0)), ("H", (-2, 0, 1))], "charges": [pdb_file, pdb_file_shifted], + "mmpackage": mmpackage, + "qmfragment": Fragment(solver_high="vqe", options_high={"basis": "sto-3g", "ansatz": BuiltInAnsatze.QCC, + "up_then_down": True})}) + energy = qmmm_h2.simulate() + self.assertAlmostEqual(-1.102619, energy, delta=1.e-5) + self.assertEqual(qmmm_h2.get_resources()["qubit_hamiltonian_terms"], 27) + + +if __name__ == "__main__": + unittest.main() diff --git a/tangelo/toolboxes/molecular_computation/__init__.py b/tangelo/toolboxes/molecular_computation/__init__.py index 3af26873d..1ddd28a36 100644 --- a/tangelo/toolboxes/molecular_computation/__init__.py +++ b/tangelo/toolboxes/molecular_computation/__init__.py @@ -13,5 +13,5 @@ # limitations under the License. from tangelo.toolboxes.molecular_computation.integral_solver import IntegralSolver, IntegralSolverEmpty -from tangelo.toolboxes.molecular_computation.integral_solver_psi4 import IntegralSolverPsi4 -from tangelo.toolboxes.molecular_computation.integral_solver_pyscf import IntegralSolverPySCF +from tangelo.toolboxes.molecular_computation.integral_solver_psi4 import IntegralSolverPsi4, IntegralSolverPsi4QMMM +from tangelo.toolboxes.molecular_computation.integral_solver_pyscf import IntegralSolverPySCF, IntegralSolverPySCFQMMM diff --git a/tangelo/toolboxes/molecular_computation/integral_solver_psi4.py b/tangelo/toolboxes/molecular_computation/integral_solver_psi4.py index 1b78536a0..32c6124d4 100644 --- a/tangelo/toolboxes/molecular_computation/integral_solver_psi4.py +++ b/tangelo/toolboxes/molecular_computation/integral_solver_psi4.py @@ -19,7 +19,7 @@ class IntegralSolverPsi4(IntegralSolver): - """psi4 IntegrationSolver class""" + """psi4 IntegralSolver class""" def __init__(self): import psi4 self.backend = psi4 @@ -241,3 +241,162 @@ def compute_uhf_integrals(self, mo_coeff): Gpqrs = (two_body_integrals_a, two_body_integrals_ab, two_body_integrals_b) return self.core_constant, hpq, Gpqrs + + +class IntegralSolverPsi4QMMM(IntegralSolverPsi4): + """Psi4 IntegralSolver class with charges supplied for electrostatic embedding. + + Args: charges (List[Tuple[float, Tuple[float, float, float]]]): The partial charges for the electrostatic embedding as + a list with elements (charge, (x, y, z))""" + def __init__(self, charges): + super().__init__() + self.combinedcharges = charges + self.coords = [charge[1] for charge in charges] + self.charges = [charge[0] for charge in charges] + + def set_physical_data(self, mol): + """Set molecular data that is independant of basis set in mol + + Modify mol variable: + mol.xyz to (list): Nested array-like structure with elements and coordinates + (ex:[ ["H", (0., 0., 0.)], ...]) in angstrom + Add to mol: + mol.n_electrons (int): Self-explanatory. + mol.n_atoms (int): Self-explanatory. + + Args: + mol (Molecule or SecondQuantizedMolecule): Class to add the other variables given populated. + mol.xyz (in appropriate format for solver): Definition of molecular geometry. If supplying an input file, + nocom and noreorient should be provided. + mol.q (float): Total charge. + mol.spin (int): Absolute difference between alpha and beta electron number. + """ + self.backend.core.set_output_file('output.dat', False) + if isinstance(mol.xyz, list): + input_string = f"{mol.q} {mol.spin + 1} \n" + input_string += "nocom \n" + input_string += "noreorient \n" + for line in mol.xyz: + input_string += f"{line[0]} {line[1][0]} {line[1][1]} {line[1][2]} \n" + input_string += "symmetry c1" + + self.mol = self.backend.geometry(input_string) + self.mol_nosym = self.backend.geometry(input_string) + else: + self.mol = self.backend.geometry(mol.xyz) + mol.n_atoms = self.mol.natom() + mol.xyz = list() + for i in range(mol.n_atoms): + mol.xyz += [(self.mol.symbol(i), tuple(self.mol.xyz(i)[p]*0.52917721067 for p in range(3)))] + + self.backend.set_options({'basis': "def2-msvp"}) + wfn = self.backend.core.Wavefunction.build(self.mol, self.backend.core.get_global_option('basis')) + + mol.n_electrons = wfn.nalpha() + wfn.nbeta() + mol.n_atoms = self.mol.natom() + + def compute_mean_field(self, sqmol): + """Run a unrestricted/restricted (openshell-)Hartree-Fock calculation and modify/add the following + variables to sqmol + + Modify sqmol variables. + sqmol.mf_energy (float): Mean-field energy (RHF or ROHF energy depending on the spin). + sqmol.mo_energies (list of float): Molecular orbital energies. + sqmol.mo_occ (list of float): Molecular orbital occupancies (between 0. and 2.). + sqmol.n_mos (int): Number of molecular orbitals with a given basis set. + sqmol.n_sos (int): Number of spin-orbitals with a given basis set. + + Add to sqmol: + self.mo_coeff (ndarray or List[ndarray]): array of molecular orbital coefficients (MO coeffs) if RHF ROHF + list of arrays [alpha MO coeffs, beta MO coeffs] if UHF + + Args: + sqmol (SecondQuantizedMolecule): Populated variables of Molecule plus + sqmol.basis (string): Basis set. + sqmol.ecp (dict): The effective core potential (ecp) for any atoms in the molecule. + e.g. {"C": "crenbl"} use CRENBL ecp for Carbon atoms. + sqmol.symmetry (bool or str): Whether to use symmetry in RHF or ROHF calculation. + Can also specify point group using string. e.g. "Dooh", "D2h", "C2v", ... + sqmol.uhf (bool): If True, Use UHF instead of RHF or ROHF reference. Default False + + + """ + if sqmol.symmetry: + input_string = f"{sqmol.q} {sqmol.spin + 1} \n" + for line in sqmol.xyz: + input_string += f"{line[0]} {line[1][0]} {line[1][1]} {line[1][2]} \n" + if isinstance(sqmol.symmetry, str): + input_string += "symmetry" + sqmol.symmetry + self.mol = self.backend.geometry(input_string) + + self.backend.set_options({'basis': sqmol.basis, 'maxiter': 500}) + if sqmol.uhf: + self.backend.set_options({'reference': 'uhf', 'guess': 'gwh', 'guess_mix': True}) + elif sqmol.spin != 0: + self.backend.set_options({'reference': 'rohf', 'guess': 'core'}) + else: + self.backend.set_options({'reference': 'rhf'}) + + if self.backend.__version__ < '1.6': + self.chrgfield = self.backend.QMMM() + self.bohr = False + fac = 1. + else: + self.chrgfield = True + self.external_potentials = [] + self.bohr = True + fac = 0.52917720859 + self.ext_pot = self.backend.core.ExternalPotential() + + for i, chrg in enumerate(self.charges): + if self.bohr: + self.external_potentials.append([chrg, np.array([self.coords[i][0], self.coords[i][1], self.coords[i][2]])/fac]) + else: + self.chrgfield.extern.addCharge(chrg, self.coords[i][0], self.coords[i][1], self.coords[i][2]) + self.ext_pot.addCharge(chrg, self.coords[i][0]/fac, self.coords[i][1]/fac, self.coords[i][2]/fac) + + if not self.bohr: + self.backend.core.set_global_option_python('EXTERN', self.chrgfield.extern) + sqmol.mf_energy, self.sym_wfn = self.backend.energy('scf', molecule=self.mol, basis=self.backend.core.get_global_option('basis'), + return_wfn=True) + else: + sqmol.mf_energy, self.sym_wfn = self.backend.energy('scf', molecule=self.mol, basis=self.backend.core.get_global_option('basis'), + return_wfn=True, external_potentials=self.external_potentials) + self.wfn = self.sym_wfn.c1_deep_copy(self.sym_wfn.basisset()) + self.backend.core.clean_options() + + sqmol.mo_energies = np.asarray(self.wfn.epsilon_a()) + if sqmol.symmetry: + self.irreps = [self.mol.point_group().char_table().gamma(i).symbol().upper() for i in range(self.sym_wfn.nirrep())] + sym_mo_energies = [] + tmp = self.backend.driver.p4util.numpy_helper._to_array(self.sym_wfn.epsilon_a(), dense=False) + for i in self.irreps: + sym_mo_energies += [(i, j, x) for j, x in enumerate(tmp[self.irreps.index(i)])] + ordered_energies = sorted(sym_mo_energies, key=lambda x: x[1]) + sqmol.mo_symm_labels = [o[0] for o in ordered_energies] + sqmol.mo_symm_ids = [o[1] for o in ordered_energies] + else: + sqmol.mo_symm_labels = None + sqmol.mo_symm_ids = None + + self.mints = self.backend.core.MintsHelper(self.wfn.basisset()) + nbf = np.asarray(self.mints.ao_overlap()).shape[0] + + if sqmol.uhf: + na = self.wfn.nalpha() + nb = self.wfn.nbeta() + sqmol.mo_occ = [[1]*na + (nbf-na)*[0]]+[[1]*nb + (nbf-nb)*[0]] + else: + docc = self.wfn.doccpi()[0] + socc = self.wfn.soccpi()[0] + sqmol.mo_occ = [2]*docc + [1]*socc + (nbf - docc - socc)*[0] + sqmol.n_mos = nbf + sqmol.n_sos = nbf*2 + + self.mo_coeff = np.asarray(self.wfn.Ca()) if not sqmol.uhf else [np.asarray(self.wfn.Ca()), np.asarray(self.wfn.Cb())] + + self.ob = np.asarray(self.mints.ao_potential()) + np.asarray(self.mints.ao_kinetic()) + self.ob = (np.asarray(self.mints.ao_potential()) + np.asarray(self.ext_pot.computePotentialMatrix(self.wfn.basisset())) + + np.asarray(self.mints.ao_kinetic())) + self.tb = np.asarray(self.mints.ao_eri()) + self.core_constant = self.mol.nuclear_repulsion_energy() + self.ext_pot.computeNuclearEnergy(self.wfn.molecule()) diff --git a/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py b/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py index 9f4b91259..6c0fc93ef 100644 --- a/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py +++ b/tangelo/toolboxes/molecular_computation/integral_solver_pyscf.py @@ -210,10 +210,10 @@ def get_integrals(self, sqmol, mo_coeff=None): if sqmol.uhf: one_body, two_body = self.compute_uhf_integrals(sqmol, mo_coeff) - return float(pyscf_mol.energy_nuc()), one_body, two_body + return float(sqmol.mean_field.energy_nuc()), one_body, two_body # Corresponding to nuclear repulsion energy and static coulomb energy. - core_constant = float(pyscf_mol.energy_nuc()) + core_constant = float(sqmol.mean_field.energy_nuc()) # get_hcore is equivalent to int1e_kin + int1e_nuc. one_electron_integrals = mo_coeff.T @ sqmol.mean_field.get_hcore() @ mo_coeff @@ -292,3 +292,110 @@ def compute_uhf_integrals(self, sqmol, mo_coeff): Gpqrs = (two_body_integrals_a, two_body_integrals_ab, two_body_integrals_b) return hpq, Gpqrs + + +class IntegralSolverPySCFQMMM(IntegralSolverPySCF): + """Instantiate Electronic Structure integration with PySCF using electrostatic embedding """ + def __init__(self, charges, chkfile=None, use_newton=False): + """Initialize the integral solver class for pyscf. A chkfile path can be + provided. + + Regarding the chkfile, three scenarios are possible: + - A chkfile path is provided, but the file doesn't exist: it creates + a chkfile at the end of the SCF calculation. + - A chkfile path is provided and a file already exists: the initial + guess is taken from the chkfile and this file is updated at the end + of the calculation. + - No chkfile path is provided: The SCF initial guess stays the default + one (minao). No chkfile is created. + + Args: + charges (List[Tuple[float, Tuple[float, float, float]]]): The partial charges for the electrostatic embedding as + a list with elements (charge, (x, y, z)) + chkfile (string): Path of the chkfile. + use_newton (bool): Use RHF.newton() for scf iterations + """ + from pyscf import gto, lib, scf, symm, ao2mo, qmmm + self.gto = gto + self.lib = lib + self.scf = scf + self.symm = symm + self.ao2mo = ao2mo + self.qmmm = qmmm + self.chkfile = chkfile + self.newton = use_newton + self.coords = [charge[1] for charge in charges] + self.charges = [charge[0] for charge in charges] + + def compute_mean_field(self, sqmol): + """Run a unrestricted/restricted (openshell-)Hartree-Fock calculation and modify/add the following + variables to sqmol + + Modify sqmol variables. + sqmol.mf_energy (float): Mean-field energy (RHF or ROHF energy depending on the spin). + sqmol.mo_energies (list of float): Molecular orbital energies. + sqmol.mo_occ (list of float): Molecular orbital occupancies (between 0. and 2.). + sqmol.n_mos (int): Number of molecular orbitals with a given basis set. + sqmol.n_sos (int): Number of spin-orbitals with a given basis set. + + Add to sqmol: + self.mo_coeff (ndarray or List[ndarray]): array of molecular orbital coefficients (MO coeffs) if RHF ROHF + list of arrays [alpha MO coeffs, beta MO coeffs] if UHF + + Args: + sqmol (SecondQuantizedMolecule): Populated variables of Molecule plus + sqmol.basis (string): Basis set. + sqmol.ecp (dict): The effective core potential (ecp) for any atoms in the molecule. + e.g. {"C": "crenbl"} use CRENBL ecp for Carbon atoms. + sqmol.symmetry (bool or str): Whether to use symmetry in RHF or ROHF calculation. + Can also specify point group using string. e.g. "Dooh", "D2h", "C2v", ... + sqmol.uhf (bool): If True, Use UHF instead of RHF or ROHF reference. Default False + """ + + molecule = mol_to_pyscf(sqmol, sqmol.basis, sqmol.symmetry, sqmol.ecp) + + if self.newton: + mean_field = self.scf.RHF(molecule).newton() if not sqmol.uhf else self.scf.UHF(molecule) + else: + mean_field = self.scf.RHF(molecule) if not sqmol.uhf else self.scf.UHF(molecule) + + sqmol.mean_field = self.qmmm.mm_charge(mean_field, self.coords, self.charges) + sqmol.mean_field.verbose = 0 + + chkfile_found = False + if self.chkfile: + chkfile_found = os.path.exists(self.chkfile) + sqmol.mean_field.chkfile = self.chkfile + + # Force broken symmetry for uhf calculation when spin is 0 as shown in + # https://github.com/sunqm/pyscf/blob/master/examples/scf/32-break_spin_symm.py + if sqmol.uhf and sqmol.spin == 0 and not chkfile_found: + dm_alpha, dm_beta = sqmol.mean_field.get_init_guess() + dm_beta[:1, :] = 0 + dm = (dm_alpha, dm_beta) + sqmol.mean_field.kernel(dm) + else: + sqmol.mean_field.init_guess = "chkfile" if chkfile_found else "minao" + sqmol.mean_field.kernel() + + sqmol.mean_field.analyze() + if not sqmol.mean_field.converged: + raise ValueError("Hartree-Fock calculation did not converge") + + if sqmol.symmetry: + sqmol.mo_symm_ids = list(self.symm.label_orb_symm(sqmol.mean_field.mol, sqmol.mean_field.mol.irrep_id, + sqmol.mean_field.mol.symm_orb, sqmol.mean_field.mo_coeff)) + irrep_map = {i: s for s, i in zip(molecule.irrep_name, molecule.irrep_id)} + sqmol.mo_symm_labels = [irrep_map[i] for i in sqmol.mo_symm_ids] + else: + sqmol.mo_symm_ids = None + sqmol.mo_symm_labels = None + + sqmol.mf_energy = sqmol.mean_field.e_tot + sqmol.mo_energies = sqmol.mean_field.mo_energy + sqmol.mo_occ = sqmol.mean_field.mo_occ + + sqmol.n_mos = molecule.nao_nr() + sqmol.n_sos = 2*sqmol.n_mos + + self.mo_coeff = sqmol.mean_field.mo_coeff diff --git a/tangelo/toolboxes/molecular_computation/mm_charges_solver.py b/tangelo/toolboxes/molecular_computation/mm_charges_solver.py new file mode 100644 index 000000000..7a9a0f1a5 --- /dev/null +++ b/tangelo/toolboxes/molecular_computation/mm_charges_solver.py @@ -0,0 +1,159 @@ +# Copyright 2023 Good Chemistry Company. +# +# 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. + +import abc +from typing import List, Tuple, Union, Type + +from tangelo.helpers.utils import is_package_installed +from tangelo.problem_decomposition.oniom._helpers.helper_classes import Fragment +from tangelo.toolboxes.molecular_computation.molecule import atom_string_to_list + + +class MMChargesSolver(abc.ABC): + """Instantiate electrostatic charges solver""" + def __init__(self): + pass + + @abc.abstractmethod + def get_charges(self) -> List[Tuple[float, Tuple[float, float, float]]]: + """Obtain the charges for the given low parameters of the input fragment (e.g. file names, list(s) of coordinates) + + Returns: + List[float]: The list of charges + List[Tuple(float, Tuple(float, float, float))]: The atoms and geometries of the charges""" + pass + + +def convert_files_to_pdbs(input_files: Union[str, List[str]]): + """Convert file or list of files to pdb files using openbabel. + + Args: + input_files (Union[str, List[str]]): The file name(s) that describe the MM region + + Returns: + List[str]: The list of pdb equivalent file name(s). + """ + + try: + import openbabel + from openbabel.openbabel import obErrorLog + obErrorLog.SetOutputLevel(0) + except ModuleNotFoundError: + raise ModuleNotFoundError(f"openbabel is required to use get_charges_and_coords_from_pdb_file when supplying only a pdb file." + "install with 'pip install openbabel-wheel'") + + filesold = [input_files] if isinstance(input_files, str) else input_files + + mol = openbabel.openbabel.OBMol() + conv = openbabel.openbabel.OBConversion() + + files = [] + for i, file in enumerate(filesold): + if file[-3:] != "pdb": + mol = openbabel.openbabel.OBMol() + conv.SetOutFormat("pdb") + conv.ReadFile(mol, file) + conv.WriteFile(mol, f"tmp{i}.pdb") + files += ["tmp{0}.pdb"] + else: + files += [file] + + return files + + +def get_default_mm_package() -> Type[MMChargesSolver]: + if is_package_installed("rdkit"): + return MMChargesSolverOpenMM() + elif is_package_installed("openmm"): + return MMChargesSolverRDKit() + else: + return None + + +def get_mm_package(package: str = "default"): + """Return the MMCharges instance + + Args: + package (str): The MM backend to use + + Returns: + Type[MMChargesSolver]: The MMChargesSolver that computes the partial charges for given geometries + """ + if package == "default": + return get_default_mm_package() + elif package.lower() == "openmm": + return MMChargesSolverOpenMM() + elif package.lower() == "rdkit": + return MMChargesSolverRDKit() + else: + raise ValueError(f"Requested MM package of {package} is not currently supported in Tangelo") + + +class MMChargesSolverOpenMM(MMChargesSolver): + def __init__(self, force_field_params=('amber14-all.xml', 'amber14/tip3pfb.xml')): + self.force_field_params = force_field_params + + def get_charges(self, files) -> List[Tuple[float, Tuple[float, float, float]]]: + from openmm.app.pdbfile import PDBFile + from openmm.app.forcefield import ForceField + from openmm import NonbondedForce + from openmm.app import Modeller + import openbabel + + # Generate PDBFile class for each of the input files + pdbs = [PDBFile(file) for file in convert_files_to_pdbs(files)] + modeller = Modeller(pdbs[0].topology, pdbs[0].positions) + for pdb in pdbs[1:]: + modeller.add(pdb.topology, pdb.positions) + forcefield = ForceField(*self.force_field_params) + system = forcefield.createSystem(modeller.topology) + nonbonded = [f for f in system.getForces() if isinstance(f, NonbondedForce)][0] + charges = [nonbonded.getParticleParameters(i)[0]._value for i in range(system.getNumParticles())] + # Generate the xyz coordinates of the atom + mol = openbabel.openbabel.OBMol() + conv = openbabel.openbabel.OBConversion() + conv.SetInAndOutFormats("pdb", "xyz") + geom = [] + for file in files: + _ = conv.ReadFile(mol, file) + geometry = conv.WriteString(mol) + geom += atom_string_to_list(geometry.split("\n", 2)[2:][0]) + return charges, geom + + +class MMChargesSolverRDKit(MMChargesSolver): + def __init__(self, mmffVariant="MMFF94"): + self.mmffVariant = mmffVariant + + def get_charges(self, files) -> List[Tuple[float, Tuple[float, float, float]]]: + import rdkit.Chem as rdkc + from rdkit.Chem import AllChem + + pdbfiles = convert_files_to_pdbs(files) + rdmol = rdkc.rdmolfiles.MolFromPDBFile(pdbfiles[0], removeHs=False) + for file in pdbfiles[1:]: + mol_to_add = rdkc.rdmolfiles.MolFromPDBFile(file, removeHs=False) + rdmol = rdkc.rdmolops.CombineMols(rdmol, mol_to_add) + rdkc.SanitizeMol(rdmol) + + # Read charges and geometry + mmff_props = AllChem.MMFFGetMoleculeProperties(rdmol, mmffVariant=self.mmffVariant) + charges = [mmff_props.GetMMFFPartialCharge(i) for i in range(rdmol.GetNumAtoms())] + rdkc.SanitizeMol(rdmol) + new_xyz = rdkc.rdmolfiles.MolToXYZBlock(rdmol) + + # Strip first two lines and convert to standard format + geom = atom_string_to_list("".join([val+"\n" for val in new_xyz.split('\n')[2:]])) + + return charges, geom diff --git a/tangelo/toolboxes/molecular_computation/molecule.py b/tangelo/toolboxes/molecular_computation/molecule.py index 5339c8851..92dc16183 100644 --- a/tangelo/toolboxes/molecular_computation/molecule.py +++ b/tangelo/toolboxes/molecular_computation/molecule.py @@ -28,11 +28,13 @@ from openfermion.ops.representations.interaction_operator import get_active_space_integrals as of_get_active_space_integrals from tangelo.helpers.utils import is_package_installed -from tangelo.toolboxes.molecular_computation import IntegralSolver, IntegralSolverPsi4, IntegralSolverEmpty -from tangelo.toolboxes.molecular_computation.integral_solver_pyscf import mol_to_pyscf, IntegralSolverPySCF +from tangelo.toolboxes.molecular_computation import IntegralSolver, IntegralSolverPsi4, IntegralSolverPsi4QMMM, IntegralSolverEmpty +from tangelo.toolboxes.molecular_computation.integral_solver_pyscf import mol_to_pyscf, IntegralSolverPySCF, IntegralSolverPySCFQMMM from tangelo.toolboxes.molecular_computation.frozen_orbitals import convert_frozen_orbitals from tangelo.toolboxes.qubit_mappings.mapping_transform import get_fermion_operator +supported_integral_solvers = ["pyscf", "psi4"] + def atom_string_to_list(atom_string): """Convert atom coordinate string (typically stored in text files) into a @@ -69,6 +71,24 @@ def molecule_to_secondquantizedmolecule(mol, basis_set="sto-3g", frozen_orbitals return converted_mol +def get_default_integral_solver(qmmm=False): + if is_package_installed("pyscf"): + return IntegralSolverPySCFQMMM if qmmm else IntegralSolverPySCF + elif is_package_installed("psi4"): + return IntegralSolverPsi4QMMM if qmmm else IntegralSolverPsi4 + else: + return IntegralSolverEmpty + + +def get_integral_solver(name: str, qmmm=False): + if name.lower() == "pyscf": + return IntegralSolverPySCFQMMM if qmmm else IntegralSolverPySCF + elif name.lower() == "psi4": + return IntegralSolverPsi4QMMM if qmmm else IntegralSolverPsi4 + else: + raise ValueError(f"{name} is not one of the natively supported IntegralSolvers which are {supported_integral_solvers}") + + @dataclass class Molecule: """Custom datastructure to store information about a Molecule. This contains @@ -92,14 +112,7 @@ class Molecule: xyz: list or str q: int = 0 spin: int = 0 - if is_package_installed("pyscf"): - default_solver = IntegralSolverPySCF - elif is_package_installed("psi4"): - default_solver = IntegralSolverPsi4 - else: - default_solver = IntegralSolverEmpty - - solver: IntegralSolver = field(default_factory=default_solver) + solver: IntegralSolver = field(default_factory=get_default_integral_solver()) # Defined in __post_init__. n_atoms: int = field(init=False) diff --git a/tangelo/toolboxes/molecular_computation/tests/ala_ala_ala.pdb b/tangelo/toolboxes/molecular_computation/tests/ala_ala_ala.pdb new file mode 100644 index 000000000..ef6418de6 --- /dev/null +++ b/tangelo/toolboxes/molecular_computation/tests/ala_ala_ala.pdb @@ -0,0 +1,37 @@ +REMARK * +REMARK DATE: 8/ 5/ 9 14:44:19 CREATED BY USER: mjw +ATOM 1 N ALA 1 0.024 -0.103 -0.101 1.00 0.00 AAL +ATOM 2 HT1 ALA 1 0.027 -1.132 -0.239 1.00 0.00 AAL +ATOM 3 HT2 ALA 1 -0.805 0.163 0.471 1.00 0.00 AAL +ATOM 4 HT3 ALA 1 -0.059 0.384 -1.019 1.00 0.00 AAL +ATOM 5 CA ALA 1 1.247 0.375 0.636 1.00 0.00 AAL +ATOM 6 HA ALA 1 0.814 0.861 1.495 1.00 0.00 AAL +ATOM 7 CB ALA 1 2.057 -0.772 1.289 1.00 0.00 AAL +ATOM 8 HB1 ALA 1 3.136 -0.752 1.032 1.00 0.00 AAL +ATOM 9 HB2 ALA 1 1.990 -0.641 2.395 1.00 0.00 AAL +ATOM 10 HB3 ALA 1 1.656 -1.782 1.063 1.00 0.00 AAL +ATOM 11 C ALA 1 1.956 1.579 0.036 1.00 0.00 AAL +ATOM 12 O ALA 1 1.219 2.525 -0.201 1.00 0.00 AAL +ATOM 13 N ALA 2 3.289 1.631 -0.202 1.00 0.00 AAL +ATOM 14 HN ALA 2 3.939 0.868 -0.174 1.00 0.00 AAL +ATOM 15 CA ALA 2 3.990 2.909 -0.215 1.00 0.00 AAL +ATOM 16 HA ALA 2 3.742 3.440 0.695 1.00 0.00 AAL +ATOM 17 CB ALA 2 3.662 3.802 -1.434 1.00 0.00 AAL +ATOM 18 HB1 ALA 2 4.192 4.778 -1.358 1.00 0.00 AAL +ATOM 19 HB2 ALA 2 3.956 3.311 -2.382 1.00 0.00 AAL +ATOM 20 HB3 ALA 2 2.577 4.027 -1.467 1.00 0.00 AAL +ATOM 21 C ALA 2 5.487 2.654 -0.128 1.00 0.00 AAL +ATOM 22 O ALA 2 5.889 1.489 -0.137 1.00 0.00 AAL +ATOM 23 N ALA 3 6.275 3.733 -0.037 1.00 0.00 AAL +ATOM 24 HN ALA 3 5.963 4.691 -0.028 1.00 0.00 AAL +ATOM 25 CA ALA 3 7.707 3.802 0.068 1.00 0.00 AAL +ATOM 26 HA ALA 3 8.160 3.418 -0.833 1.00 0.00 AAL +ATOM 27 CB ALA 3 8.233 3.093 1.333 1.00 0.00 AAL +ATOM 28 HB1 ALA 3 9.342 3.149 1.356 1.00 0.00 AAL +ATOM 29 HB2 ALA 3 7.835 3.593 2.240 1.00 0.00 AAL +ATOM 30 HB3 ALA 3 7.923 2.030 1.332 1.00 0.00 AAL +ATOM 31 C ALA 3 8.018 5.323 0.136 1.00 0.00 AAL +ATOM 32 OT1 ALA 3 7.032 6.119 0.127 1.00 0.00 AAL +ATOM 33 OT2 ALA 3 9.219 5.692 0.188 1.00 0.00 AAL +TER 34 ALA 3 +END diff --git a/tangelo/toolboxes/molecular_computation/tests/ala_ala_ala_shifted.pdb b/tangelo/toolboxes/molecular_computation/tests/ala_ala_ala_shifted.pdb new file mode 100644 index 000000000..f6d2cc034 --- /dev/null +++ b/tangelo/toolboxes/molecular_computation/tests/ala_ala_ala_shifted.pdb @@ -0,0 +1,72 @@ +REMARK * +REMARK DATE: 8/ 5/ 9 14:44:19 CREATED BY USER: mjw +COMPND ala_ala_ala.pdb +AUTHOR GENERATED BY OPEN BABEL 3.1.0 +ATOM 1 N ALA 1 -11.976 -0.103 -0.101 1.00 0.00 N +ATOM 2 HT1 ALA 1 -11.973 -1.132 -0.239 1.00 0.00 H +ATOM 3 HT2 ALA 1 -12.805 0.163 0.471 1.00 0.00 H +ATOM 4 HT3 ALA 1 -12.059 0.384 -1.019 1.00 0.00 H +ATOM 5 CA ALA 1 -10.753 0.375 0.636 1.00 0.00 C +ATOM 6 HA ALA 1 -11.186 0.861 1.495 1.00 0.00 H +ATOM 7 CB ALA 1 -9.943 -0.772 1.289 1.00 0.00 C +ATOM 8 HB1 ALA 1 -8.864 -0.752 1.032 1.00 0.00 H +ATOM 9 HB2 ALA 1 -10.010 -0.641 2.395 1.00 0.00 H +ATOM 10 HB3 ALA 1 -10.344 -1.782 1.063 1.00 0.00 H +ATOM 11 C ALA 1 -10.044 1.579 0.036 1.00 0.00 C +ATOM 12 O ALA 1 -10.781 2.525 -0.201 1.00 0.00 O +ATOM 13 N ALA 2 -8.711 1.631 -0.202 1.00 0.00 N +ATOM 14 HN ALA 2 -8.061 0.868 -0.174 1.00 0.00 H +ATOM 15 CA ALA 2 -8.010 2.909 -0.215 1.00 0.00 C +ATOM 16 HA ALA 2 -8.258 3.440 0.695 1.00 0.00 H +ATOM 17 CB ALA 2 -8.338 3.802 -1.434 1.00 0.00 C +ATOM 18 HB1 ALA 2 -7.808 4.778 -1.358 1.00 0.00 H +ATOM 19 HB2 ALA 2 -8.044 3.311 -2.382 1.00 0.00 H +ATOM 20 HB3 ALA 2 -9.423 4.027 -1.467 1.00 0.00 H +ATOM 21 C ALA 2 -6.513 2.654 -0.128 1.00 0.00 C +ATOM 22 O ALA 2 -6.111 1.489 -0.137 1.00 0.00 O +ATOM 23 N ALA 3 -5.725 3.733 -0.037 1.00 0.00 N +ATOM 24 HN ALA 3 -6.037 4.691 -0.028 1.00 0.00 H +ATOM 25 CA ALA 3 -4.293 3.802 0.068 1.00 0.00 C +ATOM 26 HA ALA 3 -3.840 3.418 -0.833 1.00 0.00 H +ATOM 27 CB ALA 3 -3.767 3.093 1.333 1.00 0.00 C +ATOM 28 HB1 ALA 3 -2.658 3.149 1.356 1.00 0.00 H +ATOM 29 HB2 ALA 3 -4.165 3.593 2.240 1.00 0.00 H +ATOM 30 HB3 ALA 3 -4.077 2.030 1.332 1.00 0.00 H +ATOM 31 C ALA 3 -3.982 5.323 0.136 1.00 0.00 C +ATOM 32 OT1 ALA 3 -4.968 6.119 0.127 1.00 0.00 O +ATOM 33 OT2 ALA 3 -2.781 5.692 0.188 1.00 0.00 O +CONECT 1 4 2 3 5 +CONECT 2 1 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 11 7 6 +CONECT 6 5 +CONECT 7 5 8 10 9 +CONECT 8 7 +CONECT 9 7 +CONECT 10 7 +CONECT 11 13 12 12 5 +CONECT 12 11 11 +CONECT 13 15 14 11 +CONECT 14 13 +CONECT 15 17 13 21 16 +CONECT 16 15 +CONECT 17 19 20 18 15 +CONECT 18 17 +CONECT 19 17 +CONECT 20 17 +CONECT 21 15 22 22 23 +CONECT 22 21 21 +CONECT 23 21 24 25 +CONECT 24 23 +CONECT 25 26 23 31 27 +CONECT 26 25 +CONECT 27 25 30 28 29 +CONECT 28 27 +CONECT 29 27 +CONECT 30 27 +CONECT 31 25 32 32 33 +CONECT 32 31 31 +CONECT 33 31 +MASTER 0 0 0 0 0 0 0 0 33 0 33 0 +END diff --git a/tangelo/toolboxes/molecular_computation/tests/test_psi4.py b/tangelo/toolboxes/molecular_computation/tests/test_psi4.py index e6fecf810..528299f68 100644 --- a/tangelo/toolboxes/molecular_computation/tests/test_psi4.py +++ b/tangelo/toolboxes/molecular_computation/tests/test_psi4.py @@ -13,17 +13,21 @@ # limitations under the License. import unittest - -import numpy as np +import os from tangelo import SecondQuantizedMolecule from tangelo.helpers.utils import installed_chem_backends from tangelo.problem_decomposition.oniom.oniom_problem_decomposition import ONIOMProblemDecomposition +from tangelo.problem_decomposition.qmmm.qmmm_problem_decomposition import QMMMProblemDecomposition from tangelo.problem_decomposition.oniom._helpers.helper_classes import Fragment from tangelo.toolboxes.molecular_computation.integral_solver_psi4 import IntegralSolverPsi4 from tangelo.algorithms.variational import SA_OO_Solver, BuiltInAnsatze, ADAPTSolver, iQCC_solver from tangelo.molecule_library import xyz_H4, mol_H4_minao, xyz_H2, mol_H4_sto3g_uhf_a1_frozen +pwd_this_test = os.path.dirname(os.path.abspath(__file__))+"/" +pdb = pwd_this_test + "ala_ala_ala.pdb" +pdb_shifted = pwd_this_test + "ala_ala_ala_shifted.pdb" + @unittest.skipIf("psi4" not in installed_chem_backends, "Test Skipped: Backend not available \n") class Testpsi4(unittest.TestCase): @@ -94,6 +98,34 @@ def test_iqcc_h4_uhf(self): self.assertAlmostEqual(iqcc_energy, -1.95831, places=3) + def test_qmmm_energy_ccsd_hf(self): + """Testing the QMMM energy with a HF molecule and an partial charge of -0.3 at (0.5, 0.6, 0.8) + """ + + options_both = {"basis": "sto-3g"} + geometry = [("H", (0, 0, 0)), ("F", (0, 0, 1))] + charges = [(-0.3, (0.5, 0.6, 0.8))] + + system = Fragment(solver_high="ccsd", options_low=options_both) + qmmm_model_cc = QMMMProblemDecomposition({"geometry": geometry, "qmfragment": system, "charges": charges}) + + e_qmmm_cc = qmmm_model_cc.simulate() + self.assertAlmostEqual(-98.62087, e_qmmm_cc, places=4) + + def test_energy_fci_h2_ala_ala_ala(self): + """Test that the reference energy is returned when an H2 QM geometry is placed next to a pdb charges with VQE as the solver + for both rdkit and openmm""" + + ref_ener = {"rdkit": -1.102619, "openmm": -1.102889} + for mmpackage in ["rdkit", "openmm"]: + qmmm_h2 = QMMMProblemDecomposition({"geometry": [("H", (-2, 0, 0)), ("H", (-2, 0, 1))], "charges": [pdb, pdb_shifted], + "mmpackage": mmpackage, "qmfragment": Fragment(solver_high="vqe", + options_high={"basis": "sto-3g", "ansatz": BuiltInAnsatze.QCC, + "up_then_down": True})}) + energy = qmmm_h2.simulate() + self.assertAlmostEqual(ref_ener[mmpackage], energy, delta=1.e-5) + self.assertEqual(qmmm_h2.get_resources()["qubit_hamiltonian_terms"], 27) + if __name__ == "__main__": unittest.main() From f29aa3e0fd6f39a2176d71cd48dfadb5ce1e85ca Mon Sep 17 00:00:00 2001 From: James Brown <84878946+JamesB-1qbit@users.noreply.github.com> Date: Thu, 12 Oct 2023 19:12:46 -0400 Subject: [PATCH 02/10] Small fixes for ILC (#346) * added functions that implement exact expansion/ parameters for ILC iteration * small fixes so that the circuit generated from the ilc eigenvalue problem has the same energy --- .../algorithms/variational/iqcc_ilc_solver.py | 18 ++++++++-------- .../toolboxes/ansatz_generator/_qubit_ilc.py | 21 +++++++++++-------- tangelo/toolboxes/ansatz_generator/ilc.py | 2 +- .../ansatz_generator/tests/test_ilc.py | 9 ++++---- 4 files changed, 26 insertions(+), 24 deletions(-) diff --git a/tangelo/algorithms/variational/iqcc_ilc_solver.py b/tangelo/algorithms/variational/iqcc_ilc_solver.py index 87c5090f8..b28e1c7cf 100644 --- a/tangelo/algorithms/variational/iqcc_ilc_solver.py +++ b/tangelo/algorithms/variational/iqcc_ilc_solver.py @@ -256,21 +256,21 @@ def _update_ilc_solver(self, e_ilc): if self.compress_qubit_ham: self.ilc_ansatz.qubit_ham.frobenius_norm_compression(self.compress_eps, n_qubits) - # set dis, acs, and var_params to none to rebuild the dis & acs and initialize new parameters - self.ilc_ansatz.dis = None - self.ilc_ansatz.acs = None - self.ilc_ansatz.var_params = None - self.ilc_ansatz.build_circuit() - - self.vqe_solver.qubit_hamiltonian = self.ilc_ansatz.qubit_ham - self.vqe_solver.initial_var_params = self.ilc_ansatz.var_params - if self.iteration == self.max_ilc_iter: self.terminate_ilc = True self.final_optimal_qmf_params = optimal_qmf_var_params self.final_optimal_ilc_params = optimal_ilc_var_params if self.verbose: print(f"Terminating the ILC-VQE solver after {self.max_ilc_iter} iterations.") + else: + # Set dis, acs, and var_params to None to rebuild the dis & acs and initialize new parameters + self.ilc_ansatz.dis = None + self.ilc_ansatz.acs = None + self.ilc_ansatz.var_params = None + self.ilc_ansatz.build_circuit() + + self.vqe_solver.qubit_hamiltonian = self.ilc_ansatz.qubit_ham + self.vqe_solver.initial_var_params = self.ilc_ansatz.var_params def _update_qcc_solver(self, e_iqcc_ilc): """Updates after the final QCC energy evaluation with the final ILC dressed diff --git a/tangelo/toolboxes/ansatz_generator/_qubit_ilc.py b/tangelo/toolboxes/ansatz_generator/_qubit_ilc.py index 77641202b..96c87575d 100644 --- a/tangelo/toolboxes/ansatz_generator/_qubit_ilc.py +++ b/tangelo/toolboxes/ansatz_generator/_qubit_ilc.py @@ -212,7 +212,7 @@ def gauss_elim_over_gf2(a_mat, b_vec=None): return np.array(z_sln, dtype=int) -def get_ilc_params_by_diag(qubit_ham, ilc_gens, qmf_var_params): +def get_ilc_params_by_diag(qubit_ham, ilc_gens, qmf_var_params, return_energy=False): """Driver function that solves the generalized eigenvalue problem Hc = ESc required to obtain the ground state coefficients (ILC parameters). These are subsequently recast according to Appendix C of Ref. 1 in a form that is suitable for constructing ILC circuits. @@ -220,6 +220,8 @@ def get_ilc_params_by_diag(qubit_ham, ilc_gens, qmf_var_params): Args: qubit_ham (QubitOperator): the qubit Hamiltonian of the system. ilc_gens (list of QubitOperator): the anticommuting set of ILC Pauli words. + qmf_var_params (array): The QMF variational parameters + return_energy (bool): Return the energy from the ILC diagonalization. Default False. Returns: list of float: the ILC parameters corresponding to the ACS of ILC generators @@ -253,12 +255,12 @@ def get_ilc_params_by_diag(qubit_ham, ilc_gens, qmf_var_params): qubit_overlap_mat[j, i] *= 1j # Solve the generalized eigenvalue problem - _, subspace_coefs = scipy.linalg.eigh(a=qubit_ham_mat, b=qubit_overlap_mat, lower=True, driver="gvd") + energies, subspace_coefs = scipy.linalg.eigh(a=qubit_ham_mat, b=qubit_overlap_mat, lower=True, driver="gvd") # Compute the ILC parameters using the ground state coefficients gs_coefs = subspace_coefs[:, 0] - if gs_coefs[0].real > 0.: - gs_coefs *= -1. + if gs_coefs[0].real < 0.: + gs_coefs = -gs_coefs denom_sum, ilc_var_params = 0., [] for i in range(2): denom_sum += abs(gs_coefs[i])**2 @@ -269,7 +271,8 @@ def get_ilc_params_by_diag(qubit_ham, ilc_gens, qmf_var_params): beta = np.arcsin(gs_coefs[i] / np.sqrt(denom_sum)) ilc_var_params.append(beta.real) del ilc_gens[0] - return ilc_var_params + ilc_params = [-param for param in ilc_var_params] + return ilc_params if not return_energy else (ilc_params, energies[0]) def build_ilc_qubit_op_list(acs_gens, ilc_params): @@ -288,9 +291,9 @@ def build_ilc_qubit_op_list(acs_gens, ilc_params): """ n_amps = len(ilc_params) - ilc_op_list = [-.5 * ilc_params[i] * acs_gens[i] for i in range(n_amps-1, 0, -1)] - ilc_op_list += [ilc_params[0] * acs_gens[0]] - ilc_op_list += [-.5 * ilc_params[i] * acs_gens[i] for i in range(1, n_amps)] + ilc_op_list = [-.5 * ilc_params[i] * acs_gens[i] for i in range(n_amps-1)] + ilc_op_list += [-ilc_params[n_amps-1] * acs_gens[n_amps-1]] + ilc_op_list += [-.5 * ilc_params[i] * acs_gens[i] for i in range(n_amps-2, -1, -1)] return ilc_op_list @@ -341,6 +344,6 @@ def ilc_op_dress(qubit_op, ilc_gens, ilc_params): - .5j * sin_2tau * alphas[i] * commutator(qubit_op, ilc_gens[i]) for j in range(i+1, n_amps): qop_dress += sin2_tau * alphas[i] * alphas[j] * (ilc_gens[i] * qubit_op * ilc_gens[j] - + ilc_gens[j] * qubit_op * ilc_gens[i]) + + ilc_gens[j] * qubit_op * ilc_gens[i]) qop_dress.compress() return qop_dress diff --git a/tangelo/toolboxes/ansatz_generator/ilc.py b/tangelo/toolboxes/ansatz_generator/ilc.py index 849543899..7e7a8f352 100644 --- a/tangelo/toolboxes/ansatz_generator/ilc.py +++ b/tangelo/toolboxes/ansatz_generator/ilc.py @@ -196,7 +196,7 @@ def prepare_reference_state(self): def build_circuit(self, var_params=None): """Build and return the quantum circuit implementing the state preparation ansatz - (with currently specified initial_state and var_params). """ + (with currently specified initial_state and var_params).""" # Build the DIS or specify a list of generators; updates the number of QCC parameters self._get_ilc_generators() diff --git a/tangelo/toolboxes/ansatz_generator/tests/test_ilc.py b/tangelo/toolboxes/ansatz_generator/tests/test_ilc.py index 3cbf6ecf4..c86ab6a3d 100644 --- a/tangelo/toolboxes/ansatz_generator/tests/test_ilc.py +++ b/tangelo/toolboxes/ansatz_generator/tests/test_ilc.py @@ -21,7 +21,7 @@ from tangelo.linq import get_backend from tangelo.toolboxes.ansatz_generator.ilc import ILC -from tangelo.toolboxes.ansatz_generator._qubit_ilc import gauss_elim_over_gf2 +from tangelo.toolboxes.ansatz_generator._qubit_ilc import gauss_elim_over_gf2, get_ilc_params_by_diag from tangelo.toolboxes.operators.operators import QubitOperator from tangelo.molecule_library import mol_H2_sto3g, mol_H4_cation_sto3g @@ -148,7 +148,7 @@ def test_ilc_h2(self): # The QMF and ILC parameters can both be specified; determined automatically otherwise. qmf_var_params = [3.14159265e+00, 3.14159265e+00, -7.59061327e-12, 0.] - ilc_var_params = [1.12894599e-01] + ilc_var_params = [-1.12894599e-01] var_params = qmf_var_params + ilc_var_params ilc_ansatz.update_var_params(var_params) # Assert energy returned is as expected for given parameters @@ -175,13 +175,12 @@ def test_ilc_h4_cation(self): qmf_var_params = [ 3.14159265e+00, -1.02576971e-11, 1.35522331e-11, 3.14159265e+00, 3.14159265e+00, -5.62116001e-11, -1.41419277e-11, -2.36789365e-11, -5.53225030e-11, -3.56400157e-11, -2.61030058e-11, -3.55652002e-11] - ilc_var_params = [ 0.14001419, -0.10827113, 0.05840200, -0.12364925, - -0.07275071, -0.04703495, 0.02925292, 0.03145765] + ilc_var_params, energy_diag = get_ilc_params_by_diag(qubit_hamiltonian, ilc_ansatz.acs, np.array(qmf_var_params), return_energy=True) var_params = qmf_var_params + ilc_var_params # Assert energy returned is as expected for given parameters ilc_ansatz.update_var_params(var_params) energy = sim.get_expectation_value(qubit_hamiltonian, ilc_ansatz.circuit) - self.assertAlmostEqual(energy, -1.6379638, delta=1e-6) + self.assertAlmostEqual(energy_diag, energy, delta=1e-5) if __name__ == "__main__": From 63e617ac754dabeb981cbe67c5dac648b5441829 Mon Sep 17 00:00:00 2001 From: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> Date: Sun, 15 Oct 2023 21:40:32 -0700 Subject: [PATCH 03/10] Update README.rst --- README.rst | 17 ++++++++++++++--- 1 file changed, 14 insertions(+), 3 deletions(-) diff --git a/README.rst b/README.rst index 26a754f59..6c6fbd649 100644 --- a/README.rst +++ b/README.rst @@ -124,8 +124,19 @@ The contribution process is detailed in the `contributions <./CONTRIBUTIONS.rst> Citations --------- -If you use Tangelo in your research, please cite: - - Valentin Senicourt, James Brown, Alexandre Fleury, Ryan Day, Erika Lloyd, Marc P. Coons, Krzysztof Bieniasz, Lee Huntington, Alejandro J. Garza, Shunji Matsuura, Rudi Plesch, Takeshi Yamazaki, and Arman Zaribafiyan Tangelo: An Open-source Python Package for End-to-end Chemistry Workflows on Quantum Computers 2022 arXiv:2206.12424 +If you use Tangelo in your research, please cite the `Tangelo release paper `_ and consider mentioning Tangelo in your talks. + +.. code-block:: latex + + @article{tangelo, + author = {Valentin Senicourt and James Brown and Alexandre Fleury and Ryan Day and Erika Lloyd and Marc P. Coons and Krzysztof Bieniasz and Lee Huntington and Alejandro J. Garza and Shunji Matsuura and Rudi Plesch and Takeshi Yamazaki and Arman Zaribafiyan}, + title = {Tangelo: An Open-source Python Package for End-to-end Chemistry Workflows on Quantum Computers}, + year = {2022}, + url= {https://arxiv.org/abs/2206.12424}, + number = {arXiv:2206.12424}, + eprint = {arXiv:2206.12424}, + publisher = {{arXiv}}, + doi = {10.48550/arXiv.2206.12424} + } © Good Chemistry Company 2023. This software is released under the Apache Software License version 2.0. From 841e5007df08df1e60db47e4fe181815bab7287f Mon Sep 17 00:00:00 2001 From: Alexandre Fleury <76115575+AlexandreF-1qbit@users.noreply.github.com> Date: Mon, 16 Oct 2023 15:34:26 -0400 Subject: [PATCH 04/10] QM/MM: charges solvers made consistent with users choices. (#347) * Swap MM packages in logic. * Removed QubitHamiltonian use in QITESolver. --- tangelo/algorithms/projective/quantum_imaginary_time.py | 9 +++------ .../toolboxes/molecular_computation/mm_charges_solver.py | 4 ++-- 2 files changed, 5 insertions(+), 8 deletions(-) diff --git a/tangelo/algorithms/projective/quantum_imaginary_time.py b/tangelo/algorithms/projective/quantum_imaginary_time.py index 482e6a7d4..8d9faa2a5 100644 --- a/tangelo/algorithms/projective/quantum_imaginary_time.py +++ b/tangelo/algorithms/projective/quantum_imaginary_time.py @@ -26,7 +26,6 @@ from tangelo.toolboxes.operators.operators import FermionOperator, QubitOperator from tangelo.toolboxes.qubit_mappings.mapping_transform import fermion_to_qubit_mapping from tangelo.toolboxes.ansatz_generator._general_unitary_cc import uccgsd_generator as uccgsd_pool -from tangelo.toolboxes.operators import qubitop_to_qubitham from tangelo.toolboxes.qubit_mappings.statevector_mapping import get_reference_circuit from tangelo.linq import Circuit, get_backend @@ -128,7 +127,7 @@ def build(self): up_then_down=self.up_then_down, spin=0) - self.qubit_hamiltonian = qubitop_to_qubitham(qubit_op, self.qubit_mapping, self.up_then_down) + self.qubit_hamiltonian = qubit_op # Getting the pool of operators for the ansatz. If more functionalities # are added, this part must be modified and generalized. @@ -179,10 +178,8 @@ def build(self): for term in self.pool_operators: self.pool_qubit_op += term - self.qubit_operator = self.qubit_hamiltonian.to_qubitoperator() - # Obtain all qubit terms that need to be measured - self.pool_h = [element*self.qubit_operator for element in self.pool_operators] + self.pool_h = [element*self.qubit_hamiltonian for element in self.pool_operators] self.pool_pool = [[element1*element2 for element2 in self.pool_operators] for element1 in self.pool_operators] # Obtain initial state preparation circuit @@ -294,7 +291,7 @@ def energy_expectation(self, backend): float: energy computed by the backend """ circuit = Circuit(n_qubits=self.final_circuit.width) if self.use_statevector else self.final_circuit - energy = backend.get_expectation_value(self.qubit_hamiltonian.to_qubitoperator(), + energy = backend.get_expectation_value(self.qubit_hamiltonian, circuit, initial_statevector=self.final_statevector) return energy diff --git a/tangelo/toolboxes/molecular_computation/mm_charges_solver.py b/tangelo/toolboxes/molecular_computation/mm_charges_solver.py index 7a9a0f1a5..fb41cf728 100644 --- a/tangelo/toolboxes/molecular_computation/mm_charges_solver.py +++ b/tangelo/toolboxes/molecular_computation/mm_charges_solver.py @@ -73,9 +73,9 @@ def convert_files_to_pdbs(input_files: Union[str, List[str]]): def get_default_mm_package() -> Type[MMChargesSolver]: - if is_package_installed("rdkit"): + if is_package_installed("openmm"): return MMChargesSolverOpenMM() - elif is_package_installed("openmm"): + elif is_package_installed("rdkit"): return MMChargesSolverRDKit() else: return None From e151e4677ac15b96a7d7f4fe2d6579564940e38f Mon Sep 17 00:00:00 2001 From: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> Date: Tue, 17 Oct 2023 14:51:44 -0700 Subject: [PATCH 05/10] Performance upgrade to combinatorial mapping (#348) * Update to combinatorial, using recursive version instead of initial naive one with qubit operators. Further work has started to improve performance and reduce memory consumption --------- Co-authored-by: ValentinS4t1qbit --- .../toolboxes/qubit_mappings/combinatorial.py | 277 +- .../tests/data/comb_quop_h2o_sto3g.data | 32209 ++++++++++++++++ .../tests/test_combinatorial.py | 73 +- 3 files changed, 32412 insertions(+), 147 deletions(-) create mode 100755 tangelo/toolboxes/qubit_mappings/tests/data/comb_quop_h2o_sto3g.data diff --git a/tangelo/toolboxes/qubit_mappings/combinatorial.py b/tangelo/toolboxes/qubit_mappings/combinatorial.py index 7edd85452..f5263e675 100644 --- a/tangelo/toolboxes/qubit_mappings/combinatorial.py +++ b/tangelo/toolboxes/qubit_mappings/combinatorial.py @@ -29,9 +29,8 @@ """ import itertools +import math from collections import OrderedDict -from math import ceil -from copy import deepcopy import numpy as np from scipy.special import comb @@ -40,8 +39,155 @@ from tangelo.toolboxes.operators import QubitOperator +ZERO_TOLERANCE = 1e-8 + + +def int_to_tuple(integer, n_qubits): + """ Convert a qubit Hamiltonian term in integer encoding (stabilizer representation) into + an Openfermion-style tuple. + + Bits in the binary representation of the integer encode the Pauli operators that need to be applied + to each qubit. Each consecutive pair of bits encode information for a specific qubit. + + Args: + integer (int): integer to decode. Its binary representation has 2*n_qubits bits + n_qubits (int): number of qubits in the term + + Returns: + tuple: OpenFermion-style term including up to n_qubits qubits + """ + + term = [] + for i in range(1, n_qubits+1): + shift_x = 2*(i-1) + shift_z = shift_x + 1 + + x_term = (integer & (1 << shift_x)) >> shift_x + z_term = (integer & (1 << shift_z)) >> shift_z + + if (x_term, z_term) == (0, 0): + continue + elif (x_term, z_term) == (1, 0): + term.append((i-1, 'X')) + elif (x_term, z_term) == (0, 1): + term.append((i-1, 'Z')) + else: + term.append((i-1, 'Y')) + + return tuple(term) + + +def tensor_product_pauli_dicts(pa, pb): + """ Perform the tensor product of 2 Pauli operators by using their underlying dictionary of terms. + + Args: + pa (dict[int -> complex]): first Pauli dictionary + pb (dict[int -> complex]): second Pauli dictionary + + Returns: + dict[int -> complex]: tensor product of Pauli operators + """ + pp = dict() + for ta, ca in pa.items(): + for tb, cb in pb.items(): + pp[ta ^ tb] = ca*cb + return pp + + +def one_body_op_on_state(op, state_in): + """Function to apply a a^{\dagger}_i a_j operator as described in Phys. Rev. + A 81, 022124 (2010) eq. (8). + + Args: + op (tuple): Operator, written as ((qubit_i, 1), (qubit_j, 0)), where 0/1 + means annihilation/creation on the specified qubit. + state_in (tuple): Electronic configuration described as tuple of + spinorbital indices where there is an electron. + + Returns: + tuple: Resulting state with the same form as in the input state. + Can be 0. + int: Phase shift. Can be -1 or 1. + """ + + # Copy the state, then transform it into a list (it will be mutated). + state = list(state_in) + + # Unpack the creation and annihilation operators. + creation_op, annihilation_op = op + creation_qubit, creation_dagger = creation_op + annihilation_qubit, annihilation_dagger = annihilation_op + + # annihilation logics on the state. + if annihilation_qubit in state: + state.remove(annihilation_qubit) + else: + return (), 0 + + # Creation logics on the state. + if creation_qubit not in state: + state.append(creation_qubit) + else: + return (), 0 + + # Compute the phase shift. + if annihilation_qubit > creation_qubit: + d = sum(creation_qubit < i < annihilation_qubit for i in state) + elif annihilation_qubit < creation_qubit: + d = sum(annihilation_qubit < i < creation_qubit for i in state) + else: + d = 0 + + return tuple(sorted(state)), (-1)**d + + +def recursive_mapping(M): + """ Maps an arbitrary square matrix representing an operator via Pauli decomposition. + + Args: + M (np.array(np, complex, np.complex)): Square matrix representing the operator. + + Returns: + dict[int -> complex]: Pauli operator encoded as a dictionary + """ + + n_rows, n_cols = M.shape + + # Bottom of recursion: 2x2 matrix case + if n_rows == 2: + res = {0: 0.5*(M[0,0]+M[1,1]), 1: 0.5*(M[0,1]+M[1,0]), 2: 0.5*(M[0,0]-M[1,1]), 3: 0.5j*(M[0,1]-M[1,0])} + return res + else: + n_qubits = int(math.log2(n_rows)) + piv = n_rows//2 + shift_x = 2*(n_qubits-1) + shift_z = shift_x + 1 + + # 1/2 (I +-Z) + z_op = (1 << shift_z) + i_plus_z = {0: 0.5, z_op: 0.5} + i_minus_z = {0: 0.5, z_op: -0.5} + + # 1/2 (X +-iY) + x_op = (1 << shift_x) + y_op = x_op | (1 << shift_z) + x_plus_iy = {x_op: 0.5, y_op: 0.5j} + x_minus_iy = {x_op: 0.5, y_op: -0.5j} + + M_00 = tensor_product_pauli_dicts(recursive_mapping(M[:piv, :piv]), i_plus_z) + M_11 = tensor_product_pauli_dicts(recursive_mapping(M[piv:, piv:]), i_minus_z) + M_01 = tensor_product_pauli_dicts(recursive_mapping(M[:piv, piv:]), x_plus_iy) + M_10 = tensor_product_pauli_dicts(recursive_mapping(M[piv:, :piv]), x_minus_iy) + + # Merge the 4 outputs into one additively + for d in M_01, M_10, M_11: + for (k, v) in d.items(): + M_00[k] = M_00.get(k, 0.) + v + return M_00 + + def combinatorial(ferm_op, n_modes, n_electrons): - """Function to transform the fermionic Hamiltonian into a basis constructed + """ Function to transform the fermionic Hamiltonian into a basis constructed in the Fock space. Args: @@ -69,7 +215,7 @@ def combinatorial(ferm_op, n_modes, n_electrons): # Get the number of qubits n. n_choose_alpha = comb(n_modes, n_alpha, exact=True) n_choose_beta = comb(n_modes, n_beta, exact=True) - n = ceil(np.log2(n_choose_alpha * n_choose_beta)) + n = math.ceil(np.log2(n_choose_alpha * n_choose_beta)) # Construct the basis set where each configuration is mapped to a unique integer. basis_set_alpha = basis(n_modes, n_alpha) @@ -77,23 +223,23 @@ def combinatorial(ferm_op, n_modes, n_electrons): basis_set = OrderedDict() for sigma_alpha, int_alpha in basis_set_alpha.items(): for sigma_beta, int_beta in basis_set_beta.items(): - # Alternate ordering (like FermionOperator in openfermion). + # Alternate ordering (like FermionOperator in OpenFermion). sigma = tuple(sorted([2*sa for sa in sigma_alpha] + [2*sb+1 for sb in sigma_beta])) unique_int = (int_alpha * n_choose_beta) + int_beta basis_set[sigma] = unique_int - qu_op = QubitOperator() - # Check what is the effect of every term. - for term, coeff in ferm_op_chemist.terms.items(): - # Core term. - if not term: - qu_op += coeff - continue + quop_matrix = np.zeros((2**n, 2**n), dtype=np.complex64) + cte = ferm_op_chemist.terms.pop(tuple()) if ferm_op_chemist.constant else 0. + n_basis = len(basis_set) + confs, ints = list(zip(*basis_set.items())) - # Get the effect of each operator to the basis set items. - for b, unique_int in basis_set.items(): + # Get the effect of each operator to the basis set items. + for i in range(n_basis): + conf, unique_int = confs[i], ints[i] - new_state, phase = one_body_op_on_state(term[-2:], b) + filtered_ferm_op = {k: v for (k, v) in ferm_op_chemist.terms.items() if k[-1][0] in conf} + for (term, coeff) in filtered_ferm_op.items(): + new_state, phase = one_body_op_on_state(term[-2:], conf) if len(term) == 4 and new_state: new_state, phase_two = one_body_op_on_state(term[:2], new_state) @@ -103,45 +249,22 @@ def combinatorial(ferm_op, n_modes, n_electrons): continue new_unique_int = basis_set[new_state] - qu_op += element_to_qubitop(n, unique_int, new_unique_int, phase*coeff) - - return qu_op - - -def element_to_qubitop(n_qubits, i, j, coeff=1.): - """Map a matrix element to a qubit operator. - - Args: - n_qubits (int): The number of qubits that the whole matrix represents. - i (int): i row of the matrix element. - j (int): j column of the matrix element. - coeff (complex): Value at position i,j in the matrix. - - Returns: - QubitOperator: Self-explanatory. - """ + quop_matrix[unique_int, new_unique_int] += phase*coeff - # Must add 2 to the padding because of the "0b" prefix. - bin_i = format(i, f"#0{n_qubits+2}b") - bin_j = format(j, f"#0{n_qubits+2}b") - - qu_op = QubitOperator("", coeff) - for qubit, (bi, bj) in enumerate(zip(bin_i[2:][::-1], bin_j[2:][::-1])): - if (bi, bj) == ("0", "0"): - qu_op *= 0.5 + QubitOperator(f"Z{qubit}", 0.5) - elif (bi, bj) == ("0", "1"): - qu_op *= QubitOperator(f"X{qubit}", 0.5) + QubitOperator(f"Y{qubit}", 0.5j) - elif (bi, bj) == ("1", "0"): - qu_op *= QubitOperator(f"X{qubit}", 0.5) + QubitOperator(f"Y{qubit}", -0.5j) - # The remaining case is 11. - else: - qu_op *= 0.5 + QubitOperator(f"Z{qubit}", -0.5) + # Convert matrix back into qubit operator object + quop_ints = recursive_mapping(quop_matrix) + quop = QubitOperator() + for (term, coeff) in quop_ints.items(): + coeff = coeff.real if abs(coeff.imag < ZERO_TOLERANCE) else coeff + if not (abs(coeff) < ZERO_TOLERANCE): + quop.terms[int_to_tuple(term, n)] = coeff + quop.terms[tuple()] = quop.terms.get(tuple(), 0.) + cte - return qu_op + return quop def basis(M, N): - """Function to construct the combinatorial basis set, i.e. a basis set + """ Function to construct the combinatorial basis set, i.e. a basis set respecting the number of electrons and the total spin. Args: @@ -158,7 +281,7 @@ def basis(M, N): def conf_to_integer(sigma, M): - """Function to map an electronic configuration to a unique integer, as done + """ Function to map an electronic configuration to a unique integer, as done in arXiv.2205.11742 eq. (14). Args: @@ -178,57 +301,3 @@ def conf_to_integer(sigma, M): unique_int = comb(M, N) - 1 - np.sum(terms_k) return int(unique_int) - - -def one_body_op_on_state(op, state_in): - """Function to apply a a^{\dagger}_i a_j operator as described in Phys. Rev. - A 81, 022124 (2010) eq. (8). - - Args: - op (tuple): Operator, written as ((qubit_i, 1), (qubit_j, 0)), where 0/1 - means annihilation/creation on the specified qubit. - state_in (tuple): Electronic configuration described as tuple of - spinorbital indices where there is an electron. - - Returns: - tuple: Resulting state with the same form as in the input state. - Can be 0. - int: Phase shift. Can be -1 or 1. - """ - - assert len(op) == 2, f"Operator {op} has length {len(op)}, but a length of 2 is expected." - - # Copy the state, then transform it into a list (it will be mutated). - state = deepcopy(state_in) - state = list(state) - - # Unpack the creation and annihilation operators. - creation_op, annihilation_op = op - creation_qubit, creation_dagger = creation_op - annihilation_qubit, annihilation_dagger = annihilation_op - - # Confirm dagger operator to the left. - assert creation_dagger == 1, f"The left operator in {op} is not a creation operator." - assert annihilation_dagger == 0, f"The right operator in {op} is not an annihilation operator." - - # annihilation logics on the state. - if annihilation_qubit in state: - state.remove(annihilation_qubit) - else: - return (), 0 - - # Creation logics on the state. - if creation_qubit not in state: - state = [*state, creation_qubit] - else: - return (), 0 - - # Compute the phase shift. - if annihilation_qubit > creation_qubit: - d = sum(creation_qubit < i < annihilation_qubit for i in state) - elif annihilation_qubit < creation_qubit: - d = sum(annihilation_qubit < i < creation_qubit for i in state) - else: - d = 0 - - return tuple(sorted(state)), (-1)**d diff --git a/tangelo/toolboxes/qubit_mappings/tests/data/comb_quop_h2o_sto3g.data b/tangelo/toolboxes/qubit_mappings/tests/data/comb_quop_h2o_sto3g.data new file mode 100755 index 000000000..2ecd80925 --- /dev/null +++ b/tangelo/toolboxes/qubit_mappings/tests/data/comb_quop_h2o_sto3g.data @@ -0,0 +1,32209 @@ +QubitOperator: +-70.05896084032533 [] + +-6.667835973402992e-06 [X0] + +0.003970489181983419 [X0 X1] + +-0.0029076103507073743 [X0 X1 X2] + +0.0056831013004369725 [X0 X1 X2 X3] + +-0.0014435727734734463 [X0 X1 X2 X3 X4] + +-0.002759177067465332 [X0 X1 X2 X3 X4 X5] + +-0.0001627628700110214 [X0 X1 X2 X3 X4 X5 X6] + +-0.0031974000893979166 [X0 X1 X2 X3 X4 X5 X6 X7] + +0.0017593110833798793 [X0 X1 X2 X3 X4 X5 X6 Z7] + 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+(5.7515315655166075e-05+0j) [Y4 Z5 X6 Y7] + +(-0.0015232846138334751+0j) [Y4 Z5 Y6] + +(0.0009098597295474995+0j) [Y4 Z5 Y6 X7] + +(-0.001457400842744387+0j) [Y4 Z5 Y6 Z7] + +(-0.0010004480292595125+0j) [Y4 Z5 Z6 Y7] + +(-0.004175790249160234+0j) [Y4 Z5 Y7] + +(5.7515315655166075e-05+0j) [Y4 X6 Y7] + +(0.0030875934119400975+0j) [Y4 Y6] + +(0.0009098597295474995+0j) [Y4 Y6 X7] + +(0.0009371607313261886+0j) [Y4 Y6 Z7] + +(0.006157836587312508+0j) [Y4 Z6 Y7] + +(0.006166560028399705+0j) [Y4 Y7] + +-0.18802750294135565 [Z4] + +-0.0014607016606777148 [Z4 X5] + +0.002669520154004777 [Z4 X5 X6] + +-0.0001962046297913116 [Z4 X5 X6 X7] + +-0.001078599056597632 [Z4 X5 X6 Z7] + +(-0.0008208624150826047+0j) [Z4 X5 Y6 Y7] + +-0.0011497418018481028 [Z4 X5 Z6] + +-0.0004734636585258853 [Z4 X5 Z6 X7] + +0.00044169876976143436 [Z4 X5 Z6 Z7] + +0.0011185691719680733 [Z4 X5 X7] + +-0.0007692617157602732 [Z4 X5 Z7] + +(-0.0001962046297913116+0j) [Z4 Y5 X6 Y7] + +(-0.0006959088224908926+0j) [Z4 Y5 Y6] + +(0.0008208624150826047+0j) [Z4 Y5 Y6 X7] + +(7.051346819504096e-05+0j) [Z4 Y5 Y6 Z7] + +(-0.0020654964890198437+0j) [Z4 Y5 Z6 Y7] + +(-0.00047346365852588517+0j) [Z4 Y5 Y7] + +0.0720316768213494 [Z4 Z5] + +0.003194803494310607 [Z4 Z5 X6] + +-0.001429704606278156 [Z4 Z5 X6 X7] + +-0.0010392760856560222 [Z4 Z5 X6 Z7] + +(-0.001429704606278156+0j) [Z4 Z5 Y6 Y7] + +-0.08366306880397717 [Z4 Z5 Z6] + +0.0022445268891280773 [Z4 Z5 Z6 X7] + +-0.0052853984135149325 [Z4 Z5 Z6 Z7] + +-0.0022445268891280773 [Z4 Z5 X7] + +-0.1274639978506256 [Z4 Z5 Z7] + +0.005577513885298518 [Z4 X6] + +-0.001429704606278156 [Z4 X6 X7] + +-0.003421986476643932 [Z4 X6 Z7] + +(-0.001429704606278156+0j) [Z4 Y6 Y7] + +0.047601572988326186 [Z4 Z6] + +0.0012771518439254118 [Z4 Z6 X7] + +-0.059841579940534476 [Z4 Z6 Z7] + +-0.0012771518439254118 [Z4 X7] + +0.021361246331037687 [Z4 Z7] + +0.003062499527084947 [X5] + +0.003683827152527974 [X5 X6] + +0.0032469452718357065 [X5 X6 X7] + +-0.0007319509012536028 [X5 X6 Z7] + +(0.0006875373961390823+0j) [X5 Y6 Y7] + +0.0018515390415632387 [X5 Z6] + +0.0042136468845396565 [X5 Z6 X7] + +0.0011600990966457968 [X5 Z6 Z7] + +0.002621614054045698 [X5 X7] + +0.0014710589554754088 [X5 Z7] + +(0.0025916955756664253+0j) [Y5 X6 Y7] + +(0.0005000779561117861+0j) [Y5 Y6] + +(-3.228769996980126e-05+0j) [Y5 Y6 X7] + +(0.0005988414036185503+0j) [Y5 Y6 Z7] + +(0.0005416297147090693+0j) [Y5 Z6 Y7] + +(-0.0010504031157848887+0j) [Y5 Y7] + +-2.500499994481264 [Z5] + +0.008938525815389363 [Z5 X6] + +-0.012262452880638115 [Z5 X6 X7] + +0.0001913468003403346 [Z5 X6 Z7] + +(-0.012262452880638115+0j) [Z5 Y6 Y7] + +2.3558465451221666 [Z5 Z6] + +-1.2743861516093771e-05 [Z5 Z6 X7] + +-2.4783616007140665 [Z5 Z6 Z7] + +1.2743861516093771e-05 [Z5 X7] + +2.420630445832218 [Z5 Z7] + +0.011321236206377275 [X6] + +0.01512186209319443 [X6 X7] + +-0.002191363590647576 [X6 Z7] + +(0.01512186209319443+0j) [Y6 Y7] + +-2.7364080261775445 [Z6] + +-0.0009801189067187592 [Z6 X7] + +2.4588515657765218 [Z6 Z7] + +0.0009801189067187592 [X7] + +-3.0424877860236603 [Z7] \ No newline at end of file diff --git a/tangelo/toolboxes/qubit_mappings/tests/test_combinatorial.py b/tangelo/toolboxes/qubit_mappings/tests/test_combinatorial.py index 2356db85e..44b6c472c 100644 --- a/tangelo/toolboxes/qubit_mappings/tests/test_combinatorial.py +++ b/tangelo/toolboxes/qubit_mappings/tests/test_combinatorial.py @@ -12,47 +12,22 @@ # See the License for the specific language governing permissions and # limitations under the License. +import os import unittest -import numpy as np +from openfermion import load_operator +from tangelo import SecondQuantizedMolecule from tangelo.molecule_library import mol_H2_sto3g -from tangelo.toolboxes.operators import QubitOperator +from tangelo.toolboxes.operators import QubitOperator as QOp from tangelo.toolboxes.qubit_mappings import combinatorial -from tangelo.toolboxes.qubit_mappings.combinatorial import element_to_qubitop, basis, \ - conf_to_integer, one_body_op_on_state +from tangelo.toolboxes.qubit_mappings.combinatorial import basis, conf_to_integer, one_body_op_on_state -class FunctionsCombinatorialTest(unittest.TestCase): - - def test_element_to_qubitop_2by2(self): - """Test the mapping of a 2x2 matrix to qubit operators.""" - - array = np.array([ - [1, 2.22], - [3j, 4+1j] - ]) - - quop_00 = element_to_qubitop(1, 0, 0, array[0][0]) - quop_01 = element_to_qubitop(1, 0, 1, array[0][1]) - quop_10 = element_to_qubitop(1, 1, 0, array[1][0]) - quop_11 = element_to_qubitop(1, 1, 1, array[1][1]) - - self.assertEqual(quop_00, QubitOperator("", 0.5) + QubitOperator("Z0", 0.5)) - self.assertEqual(quop_01, QubitOperator("X0", 0.5*2.22) + QubitOperator("Y0", 0.5j*2.22)) - self.assertEqual(quop_10, QubitOperator("X0", 0.5*3j) + QubitOperator("Y0", -0.5j*3j)) - self.assertEqual(quop_11, QubitOperator("", 0.5*(4+1j)) + QubitOperator("Z0", -0.5*(4+1j))) - - def test_element_to_qubitop_4by4(self): - """Test the mapping of a 4x4 matrix element to a qubit operator.""" +path_data = os.path.dirname(os.path.abspath(__file__)) + '/data' - quop_01_00 = element_to_qubitop(2, 1, 0, 5.) - ref_op = QubitOperator("X0", 0.25) + QubitOperator("Y0", -0.25j) + \ - QubitOperator("X0 Z1", 0.25) + QubitOperator("Y0 Z1", -0.25j) - ref_op *= 5. - - self.assertEqual(quop_01_00, ref_op) +class FunctionsCombinatorialTest(unittest.TestCase): def test_basis(self): """Test the basis function to construct a combinatorial set.""" @@ -73,7 +48,7 @@ def test_conf_to_integer(self): self.assertEqual(conf_to_integer((2, 3), 4), 5) def test_one_body_op_on_state(self): - """Test the function that applies an operator a^{\dagger}_j a_i.""" + r"""Test the function that applies an operator a^{\dagger}_j a_i.""" conf_in = (0, 1, 2) @@ -101,19 +76,31 @@ def test_one_body_op_on_state(self): class CombinatorialTest(unittest.TestCase): def test_combinatorial_h2_sto3g(self): - """Test the mapping of H2 STO-3G to a combinatorial (qubit) Hamiltonian.""" + """Test the mapping of H2 STO-3G to a combinatorial (qubit) Hamiltonian. 2-qubit problem. """ + + fop = mol_H2_sto3g.fermionic_hamiltonian + qop = combinatorial(fop, mol_H2_sto3g.n_active_mos, mol_H2_sto3g.n_active_electrons) + + ref_qop = (QOp("Z1", -0.3939836) + QOp("Y0 Y1", -0.181288) + + QOp("Z0", -0.3939836) + QOp("Z0 Z1", 0.0112365) + -0.3399536) + + self.assertTrue(qop.isclose(ref_qop, tol=1e-4)) + + def test_combinatorial_H2O_sto3g(self): + """Test the mapping of H2O STO-3G to a combinatorial (qubit) Hamiltonian. 9-qubit problem. """ - H_ferm = mol_H2_sto3g.fermionic_hamiltonian - qubit_op = combinatorial(H_ferm, mol_H2_sto3g.n_active_mos, - mol_H2_sto3g.n_active_electrons) + xyz_h2o = """ + O 0.0000 0.0000 0.1173 + H 0.0000 0.7572 -0.4692 + H 0.0000 -0.7572 -0.4692 + """ - ref_qubit_op = QubitOperator("", -0.3399536) - ref_qubit_op += QubitOperator("Y0 Y1", -0.181288) - ref_qubit_op += QubitOperator("Z0", -0.3939836) - ref_qubit_op += QubitOperator("Z0 Z1", 0.0112365) - ref_qubit_op += QubitOperator("Z1", -0.3939836) + mol = SecondQuantizedMolecule(xyz_h2o, q=0, spin=0, basis='sto-3g') + qop = combinatorial(mol.fermionic_hamiltonian, mol.n_active_mos, mol.n_active_electrons) - self.assertTrue(qubit_op.isclose(ref_qubit_op, tol=1e-4)) + quop_ref = load_operator(file_name='comb_quop_h2o_sto3g.data', data_directory=path_data, + plain_text=True) + self.assertTrue(qop.isclose(quop_ref, tol=1e-4)) if __name__ == "__main__": From e335e852406b504051090527accf207da3d0a4a9 Mon Sep 17 00:00:00 2001 From: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> Date: Wed, 18 Oct 2023 10:42:48 -0700 Subject: [PATCH 06/10] Bump develop to 0.4.1 (#350) * catch up with main after version and changelog bump --- CHANGELOG.md | 26 ++++++++++++++++++++++++++ tangelo/_version.py | 2 +- 2 files changed, 27 insertions(+), 1 deletion(-) diff --git a/CHANGELOG.md b/CHANGELOG.md index 86dd4f521..8996a7203 100644 --- a/CHANGELOG.md +++ b/CHANGELOG.md @@ -3,6 +3,32 @@ This file documents the main changes between versions of the code. +## [0.4.1] - 2023-10-18 + +### Added + +- QM/MM problem decomposition +- QPE framework +- Truncated taylor series function returning qubits +- simplify method on Circuit + +### Changed + +- Automated testing currently covering python 3.8, 3.9, 3.10, 3.11 (#333) +- Installation: pyscf removed from requirements +- Performance improvement: combinatorial mapping +- Feature: ILC iteration now implements exact expansion / parameters +- Feature: VQE-like algorithms verbose mode now prints and tracks energies, for users interested in the convergence of the algorithm. +- Bugfix: Combinatorial mapping now handles spin != 0 (#330) +- Bugfix: get_expectation_value takes into account n_shots for all backends supporting the option. +- Bugfix: Fix corner case of FCI and CCSD solvers calculations (mo coefficients were occasionally recomputed differently). +- Bugfix: Updates in IBMConnection to keep up with changes in qiskit-runtime. + + +### Deprecatedv / Removed + + + ## [0.4.0] - 2023-06-29 ### Added diff --git a/tangelo/_version.py b/tangelo/_version.py index 788616005..4284c37a4 100644 --- a/tangelo/_version.py +++ b/tangelo/_version.py @@ -14,4 +14,4 @@ """ Define version number here. It is read in setup.py, and bumped automatically when using the new release Github action. """ -__version__ = "0.4.0" +__version__ = "0.4.1" From b5cc986b09876cc2b627a44bd92ec5040b5ca14a Mon Sep 17 00:00:00 2001 From: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> Date: Wed, 18 Oct 2023 12:54:51 -0700 Subject: [PATCH 07/10] Matching main We'll try to fix the long description by reading from README next release, and question what to do with semi empirical as I don't have a clear solution for now --- setup.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/setup.py b/setup.py index 72b70c4ba..5ea9687d4 100755 --- a/setup.py +++ b/setup.py @@ -3,22 +3,23 @@ with open("tangelo/_version.py") as f: version = f.readlines()[-1].split()[-1].strip("\"'") +# Ignoring this currently, the content of the README is very complex. with open('README.rst', 'r') as f: long_description = f.read() -description = "Maintained by Good Chemistry Company, focusing on the development of end-to-end materials simulation workflows on quantum computers." +description = "Tangelo is an open-source Python package maintained by Good Chemistry Company, focusing on the development of quantum chemistry simulation workflows on quantum computers. It was developed as an engine to accelerate research, and leverages other popular frameworks to harness the innovation in our field." setuptools.setup( name="tangelo-gc", author="The Tangelo developers", version=version, description=description, - long_description=long_description, + long_description=description, url="https://github.com/goodchemistryco/Tangelo", packages=setuptools.find_packages(), test_suite="tangelo", install_requires=['h5py', 'bitarray', 'openfermion'], extras_require={ - 'pyscf': ['pyscf', 'pyscf-semiempirical @ git+https://github.com/pyscf/semiempirical@v0.1.0'], # pyscf-semiempirical PyPI sdist is missing C extension files + 'pyscf': ['pyscf'] #'pyscf-semiempirical @ git+https://github.com/pyscf/semiempirical@v0.1.0'], # pyscf-semiempirical PyPI sdist is missing C extension files } ) From 2fb3d59c369a1b33decd8f094f4312dbc4d4ccf5 Mon Sep 17 00:00:00 2001 From: Alexandre Fleury <76115575+AlexandreF-1qbit@users.noreply.github.com> Date: Sun, 29 Oct 2023 12:31:58 -0400 Subject: [PATCH 08/10] Helper class and functions for iFCI fragment import (#351) * Incremental separation prep. * Deleted MIFNOHelper tests, add support for iFCI data. * Added test for iFCI workflow and for retrieve_mo_coeff method. --- tangelo/problem_decomposition/__init__.py | 2 +- ...{mifno_helper.py => incremental_helper.py} | 251 +++++++++--------- .../incremental/data/1332907003284964215.h5 | Bin 1792 -> 0 bytes .../incremental/data/13910068485509107083.h5 | Bin 1792 -> 0 bytes .../incremental/data/2797394433445874430.h5 | Bin 1792 -> 0 bytes .../incremental/data/5397298052826288002.h5 | Bin 1792 -> 0 bytes .../incremental/data/9251772583352486736.h5 | Bin 1792 -> 0 bytes .../incremental/data/9588529898904111370.h5 | Bin 1792 -> 0 bytes .../full_results_186184445859680125.log | 2 + .../mo_coefficients_11108468745767898240.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_12302033121268220169.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_17394356582759548248.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_2600216839378456203.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_5890890681162092132.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_6111460458637574675.h5 | Bin 0 -> 6008 bytes .../full_results_13242875561568846089.log | 2 + .../mo_coefficients_10812655104358564599.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_11853639792081454977.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_15243226043097436060.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_17451674807088073059.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_4449748808074939903.h5 | Bin 0 -> 6008 bytes .../mo_coefficients_5009688317217227478.h5 | Bin 0 -> 6008 bytes .../data/BeH2_STO3G_MIFNO_HBCI.json | 1 - .../tests/incremental/test_ifci_helper.py | 97 +++++++ .../tests/incremental/test_mifno_helper.py | 39 ++- 25 files changed, 261 insertions(+), 133 deletions(-) rename tangelo/problem_decomposition/incremental/{mifno_helper.py => incremental_helper.py} (53%) delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/1332907003284964215.h5 delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/13910068485509107083.h5 delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/2797394433445874430.h5 delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/5397298052826288002.h5 delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/9251772583352486736.h5 delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/9588529898904111370.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/full_results_186184445859680125.log create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/mo_coefficients_11108468745767898240.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/mo_coefficients_12302033121268220169.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/mo_coefficients_17394356582759548248.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/mo_coefficients_2600216839378456203.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/mo_coefficients_5890890681162092132.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_MIFNO_HBCI/mo_coefficients_6111460458637574675.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/full_results_13242875561568846089.log create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/mo_coefficients_10812655104358564599.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/mo_coefficients_11853639792081454977.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/mo_coefficients_15243226043097436060.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/mo_coefficients_17451674807088073059.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/mo_coefficients_4449748808074939903.h5 create mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_CCPVDZ_iFCI_HBCI/mo_coefficients_5009688317217227478.h5 delete mode 100644 tangelo/problem_decomposition/tests/incremental/data/BeH2_STO3G_MIFNO_HBCI.json create mode 100644 tangelo/problem_decomposition/tests/incremental/test_ifci_helper.py diff --git a/tangelo/problem_decomposition/__init__.py b/tangelo/problem_decomposition/__init__.py index 5d0ee3542..81f0a7943 100644 --- a/tangelo/problem_decomposition/__init__.py +++ b/tangelo/problem_decomposition/__init__.py @@ -14,4 +14,4 @@ from .dmet.dmet_problem_decomposition import DMETProblemDecomposition from .oniom.oniom_problem_decomposition import ONIOMProblemDecomposition -from .incremental.mifno_helper import MIFNOHelper +from .incremental.incremental_helper import MethodOfIncrementsHelper diff --git a/tangelo/problem_decomposition/incremental/mifno_helper.py b/tangelo/problem_decomposition/incremental/incremental_helper.py similarity index 53% rename from tangelo/problem_decomposition/incremental/mifno_helper.py rename to tangelo/problem_decomposition/incremental/incremental_helper.py index db0e72c36..89e0c1203 100644 --- a/tangelo/problem_decomposition/incremental/mifno_helper.py +++ b/tangelo/problem_decomposition/incremental/incremental_helper.py @@ -12,37 +12,40 @@ # See the License for the specific language governing permissions and # limitations under the License. -"""This file provides helpers in order to import data coming from a MI-FNO job -run on QEMIST Cloud, providing the users with both fragment information as well as -reference results obtained by the classical solvers in QEMIST Cloud. The -fragments can be passed to a quantum solver or be used for a quantum computing -experiment. - -Currently, the fragment energies can only be recomputed with a quantum -algorihtms (the interface between MI-FNO fragments and classical algorithms is not -implemented yet). +"""This file provides helpers in order to import data coming from an incremental +job (MIFNO or iFCI) run on QEMIST Cloud, providing the users with both fragment +information as well as reference results obtained by the classical solvers in +QEMIST Cloud. The fragments can be passed to a quantum solver or be used for a +quantum computing experiment. + +MIFNO references: +- Verma, L. Huntington, M. P. Coons, Y. Kawashima, T. Yamazaki and A. Zaribafiyan +The Journal of Chemical Physics 155, 034110 (2021). + +iFCI references: +- Paul M. Zimmerman, J. Chem. Phys., 146, 104102 (2017). +- Paul M. Zimmerman, J Chem. Phys., 146, 224104 (2017). +- Alan E. Rask and Paul M. Zimmerman, J. Phys. Chem. A, 125, 7, 1598-1609 (2021). """ from functools import reduce import itertools import os -import requests -import warnings import json +import warnings import h5py import numpy as np import pandas as pd -class MIFNOHelper(): - """Python object to post-process, fetch and manipulate QEMIST Cloud MI-FNO - results. The use case for this is to map MI-FNO subproblems to - fermionic Hamiltonians acting as inputs. This object keeps track of the - classical calculation results. +class MethodOfIncrementsHelper(): + """Python class to post-process, fetch and manipulate QEMIST Cloud + incremental results. This is referring to the Method of Increments (MI). + MI-FNO and iFCI results are both supported by this class. Attributes: - e_tot (float): Total MI-FNO energy. + e_tot (float): Total incremental energy. e_corr (float): Correlation energy (e_tot - e_mf). e_mf (float): Mean-field energy. frag_info (dict): Information about each fragment. The keys are related @@ -54,78 +57,87 @@ class MIFNOHelper(): Properties: to_dataframe (pandas.DataFrame): Converted frag_info dict into a pandas DataFrame. - fragment_ids (list of string): List of all fragment identifiers. + fragment_ids (list of str): List of all fragment identifiers. frag_info_flattened (dictionary): The nested frag_info without the first layer (keys = truncation number). """ - def __init__(self, mifno_log_file=None, mifno_full_result=None): + def __init__(self, log_file=None, full_result=None): """Initialization method to process the classical results. A json path - or a python dictionary can be passed to the method for the MI - or each FNO fragment results. Passing both a path and a dictionary - raises an error. Not all fragment results need to be imported: - in case of missing data, MIFNOHelper raises an error - mentionning the missing pieces. + or a python dictionary can be passed to the method for the full MI + results. Passing both a path and a dictionary raises an error. Not all + fragment results need to be imported: in case of missing data, this + helper class raises an error mentionning the missing pieces. Args: - mifno_log_file (string): Path to a json file containing the MIFNO - results from QEMIST Cloud. - mifno_full_result (dict): MIFNO results (QEMIST Cloud output). + log_file (str): Path to a json file containing the MI results + from QEMIST Cloud. + full_result (dict): MI results (QEMIST Cloud output). """ # Raise error if input is not as expected. Only a single input must be # provided to avoid conflicts. - if not (bool(mifno_log_file) ^ bool(mifno_full_result)): + if not (bool(log_file) ^ bool(full_result)): raise ValueError(f"A file path to the log file OR the full result \ - dictionary object for MIFNO must be provided when \ + dictionary object must be provided when \ instantiating {self.__class__.__name__}.") - if mifno_log_file: - assert os.path.isfile(mifno_log_file), f"The file {mifno_log_file} does not exist." + if log_file: + assert os.path.isfile(log_file), f"The file {log_file} does not exist." - with open(mifno_log_file, "r") as f: - mifno_full_result = json.loads(f.read()) + with open(log_file, "r") as f: + full_result = json.loads("\n".join(f.readlines()[1:])) - mifno_full_result["subproblem_data"] = {int(k): v for k, v in mifno_full_result["subproblem_data"].items()} + full_result["subproblem_data"] = {int(k): v for k, v in full_result["subproblem_data"].items()} # Incremental (problem decomposition) quantities. - self.e_tot = mifno_full_result["energy_total"] - self.e_corr = mifno_full_result["energy_correlation"] + self.e_tot = full_result["energy_total"] + self.e_corr = full_result["energy_correlation"] self.e_mf = self.e_tot - self.e_corr + self.frag_info = MethodOfIncrementsHelper.read_mi_info(full_result) + + @staticmethod + def read_mi_info(full_result): + """Method to filter the relevant information in the full_result + dictionary. + + Args: + full_result (dict): QEMIST Cloud output for the MI problem. + + Returns: + (dict): Simplified version of the MI result dictionary. + """ + + # Relevant info and their default fallback values. fragment_relevant_info = { - "energy_total", - "energy_correlation", - "correction", - "frozen_orbitals_truncated", - "complete_orbital_space", - "mo_coefficients", - "epsilon", - "problem_handle" + "energy_total": 0., + "energy_correlation": 0., + "frozen_orbitals_truncated": list(), + "complete_orbital_space": list(), + "epsilon": 0., + "correction": 0., + "problem_handle": None, } # Select only the relevant information in the full result. - self.frag_info = dict() - for n_body, fragments_per_truncation in mifno_full_result["subproblem_data"].items(): - self.frag_info[n_body] = dict() + frag_info = dict() + for n_body, fragments_per_truncation in full_result["subproblem_data"].items(): + frag_info[n_body] = dict() + for frag_id, frag_result in fragments_per_truncation.items(): + + # There is no problem_handle for the fragment if it has been + # screened out by QEMIST Cloud. if frag_result.get("problem_handle", None) is not None: - self.frag_info[n_body][frag_id] = {k: frag_result.get(k, None) for k in fragment_relevant_info} - - # If the mean-field energy for the fragment is not the same, - # the coordinates, spin, basis or charge of the problem - # might be different. - e_mf_frag = frag_result["energy_total"] - frag_result["energy_correlation"] - assert round(self.e_mf, 6) == round(e_mf_frag, 6), \ - f"The mean-field energy for fragment {frag_id} is " \ - "different than the one detected in the MI results." - - # The mo_coefficients data are essential to recompute - # fermionic operators. - assert "mo_coefficients" in frag_result, "MO coefficients "\ - f"not found in the {frag_id} results. Verify that " \ - "the `export_fragment_data` flag is set to True for " \ - "the MI-FNO calculation in QEMIST Cloud." + + # Default values. + frag_info[n_body][frag_id] = fragment_relevant_info.copy() + + # Updating default values with QEMIST Cloud results. + frag_info[n_body][frag_id].update({k: v for k, v in frag_result.items() if k in fragment_relevant_info.keys()}) + + return frag_info def __repr__(self): """Format the object to print the energies and the fragment information @@ -137,7 +149,7 @@ def __repr__(self): data_fragments.drop(["frozen_orbitals_truncated"], axis=1, inplace=True) data_fragments.drop(["complete_orbital_space"], axis=1, inplace=True) str_rep = f"(All the energy values are in hartree)\n" \ - f"Total MI-FNO energy = {self.e_tot}\n" \ + f"Total incremental energy = {self.e_tot}\n" \ f"Correlation energy = {self.e_corr}\n" \ f"Mean-field energy = {self.e_mf}\n" \ f"{data_fragments}" @@ -147,6 +159,13 @@ def __repr__(self): def __getitem__(self, frag_id): """The user can select the fragment information (python dictionary) with the [] operator. + + Args: + frag_id (str): Fragment id, e.g. "(1,)", "(1 ,2)", etc. + + Returns: + (dict): Fragment information for the provided frag_id. + """ return self.frag_info_flattened[frag_id] @@ -159,7 +178,9 @@ def to_dataframe(self): df["frozen_orbitals_truncated"] = df["frozen_orbitals_truncated"].apply(lambda d: d if isinstance(d, list) else []) df["complete_orbital_space"] = df["complete_orbital_space"].apply(lambda d: d if isinstance(d, list) else []) - return df.drop(["mo_coefficients"], axis=1) + df["n_electrons"], df["n_spinorbitals"] = zip(*df.index.map(self.n_electrons_spinorbs)) + + return df @property def fragment_ids(self): @@ -171,82 +192,73 @@ def frag_info_flattened(self): """Output the nested frag_info without the first layer.""" return reduce(lambda a, b: {**a, **b}, self.frag_info.values()) - def retrieve_mo_coeff(self, destination_folder=os.getcwd()): - """Function to fetch molecular orbital coefficients. A download path can - be provided to change the directory where the files will be downloaded. - If the files already exist, the function skips the download step. The - array is stored in the ["mo_coefficients"]["array"] entry in the - frag_info dictionary attribute. + def retrieve_mo_coeff(self, source_folder=os.getcwd(), prefix="mo_coefficients_", suffix=".h5"): + """Function to fetch molecular orbital coefficients. The array is + stored in the ["mo_coefficients"] entry in the frag_info dictionary + attribute. Each MO coefficient file name should contain the QEMIST Cloud + problem handle for this fragment. Args: - destination_folder (string): Users can specify a path to a - destination folder, where the files containing the coefficients - will be downloaded. The default value is the directory where the - user's python script is run. + source_folder (str): Users can specify a path to a folder, where the + files containing the coefficients are stored. The default value + is the directory where the user's python script is run. + prefix (str): Prefix for the file names. Default is + "mo_coeffcients_". + suffix (str): Suffix for the file name structure, including the + file extension. Default is ".h5". """ - if not os.path.isdir(destination_folder): - raise FileNotFoundError(f"The {destination_folder} path does not exist.") - absolute_path = os.path.abspath(destination_folder) + + absolute_path = os.path.abspath(source_folder) + if not os.path.isdir(absolute_path): + raise FileNotFoundError(f"Folder not found:\n {absolute_path}") # For each fragment, fetch the molecular orbital coefficients from the # HDF5 files. - n_files = len(self.fragment_ids) - i_file = 1 for n_body_fragments in self.frag_info.values(): for frag_id, frag in n_body_fragments.items(): - if frag.get("mo_coefficients", None): - file_path = os.path.join(absolute_path, str(frag["problem_handle"]) + ".h5") - - if not os.path.exists(file_path): - print(f"Downloading and writing MO coefficients file to {file_path} ({i_file} / {n_files})") - response = requests.get(frag["mo_coefficients"]["url"]) + file_path = os.path.join(absolute_path, prefix + str(frag["problem_handle"]) + suffix) - with open(file_path, "wb") as file: - file.write(response.content) + # Files must be downloaded a priori. + if not os.path.exists(file_path): - with h5py.File(file_path, "r") as file: - mo_coeff = np.array(file["mo_coefficients"]) + # This is not important if the user does not request a + # fermionic operator for this fragment. In the other case, + # an error will be raise in the compute_fermionoperator + # method. + warnings.warn(f"File {file_path} not found. MO coefficients for fragment {frag_id} are not available.") + continue - n_body_fragments[frag_id]["mo_coefficients"]["array"] = mo_coeff - else: - print(f"MO coefficients for fragment {frag_id} ({i_file} / {n_files}) not available.") + with h5py.File(file_path, "r") as file: + mo_coeff = np.array(file["mo_coefficients"]) - i_file += 1 + n_body_fragments[frag_id]["mo_coefficients"] = mo_coeff def compute_fermionoperator(self, molecule, frag_id): - """Compute the fermionic Hamiltonian for a MI-FNO fragment. + """Compute the fermionic Hamiltonian for an incremental fragment. Args: molecule (SecondQuantizedMolecule): Full molecule description. - frag_id (string): Fragment id, e.g. "(0, )", "(1, 2)", ... + frag_id (str): Fragment id, e.g. "(0, )", "(1, 2)", ... Returns: FermionOperator: Fermionic operator for the specified fragment id. """ - n_body = len(eval(frag_id)) - if self.frag_info[n_body][frag_id]["mo_coefficients"] is None: - raise RuntimeError(f"The fragment information has not been imported.") + n_body = len(eval(frag_id)) - if self.frag_info[n_body][frag_id]["mo_coefficients"].get("array", None) is None: - raise RuntimeError(f"The molecular orbital coefficients are not available. Please call the {self.__class__.__name__}.retrieve_mo_coeff method.") + if "mo_coefficients" not in self.frag_info[n_body][frag_id]: + raise RuntimeError(f"The molecular orbital coefficients are not available. " + f"Please call the {self.__class__.__name__}.retrieve_mo_coeff method.") - mo_coeff = self.frag_info[n_body][frag_id]["mo_coefficients"]["array"] + mo_coeff = self.frag_info[n_body][frag_id]["mo_coefficients"] frozen_orbitals = self.frag_info[n_body][frag_id]["frozen_orbitals_truncated"] - # Something is wrong if the molecule provided does not have the same - # mean-field energy. - assert round(molecule.mf_energy, 6) == round(self.e_mf, 6), \ - "The molecule's mean-field energy is different than the one from " \ - "the results. Please verify that the molecular quantities are "\ - "the same as the one in the MI-FNO computation." - # Returning a new molecule with the frozen orbitals. try: new_molecule = molecule.freeze_mos(frozen_orbitals, inplace=False) except ValueError: raise ValueError(f"All orbitals except {frag_id} are frozen from " - "the FNO truncation. That means no " + "the virtual orbital truncation. That means no " "correlation energy can be extracted from this " "fragment.") @@ -258,13 +270,17 @@ def mi_summation(self, user_provided_energies=None): problem. This method makes computing the total energy with new results possible. - It computes the epsilons with the MP2 correction: + It computes the epsilons: \epsilon_{i} = E_c(i) \epsilon_{ij} = E_c(ij) - \epsilon_{i} - \epsilon_{i} \epsilon_{ijk} = E_c(ijk) - \epsilon_{ij} - \epsilon_{ik} - \epsilon_{jk} - \epsilon_{i} - \epsilon_{j} - \epsilon_{k} etc. + A correction term per fragment is considered if applicable. For MI-FNO, + there is an MP2 correction for the truncated virtual space. For iFCI, + there is no such correction. + Args: user_provided_energies (dict): New energy values provided by the user, used instead of the corresponding pre-computed ones. E.g. @@ -273,22 +289,17 @@ def mi_summation(self, user_provided_energies=None): Returns: float: Method of increment total energy. """ + fragment_energies = {k: v["energy_total"] for k, v in self.frag_info_flattened.items()} if any([e is None for e in fragment_energies.values()]): raise ValueError("All fragment data must be imported to " - "recompute the total MI-FNO energy.") + "recompute the total incremental energy.") if user_provided_energies is None: user_provided_energies = dict() else: fragment_correction = {k: v["correction"] for k, v in self.frag_info_flattened.items()} - - if any(fragment_correction[frag_id] is None for frag_id in user_provided_energies.keys()): - raise RuntimeError(f"Not all the fragments in {list(user_provided_energies.keys())} " - "have been imported. The MP2 correction must be known " - "for all fragments to recompute the total MI-FNO energy.") - user_provided_energies = {frag_id: e + fragment_correction[frag_id] for frag_id, e in user_provided_energies.items()} # Update to consider energies taken from a calculation. @@ -297,7 +308,7 @@ def mi_summation(self, user_provided_energies=None): # Equivalent to truncation_order in QEMIST Cloud. n_body_max = max(self.frag_info.keys()) - # Perform the incremental sumamtion. + # Perform the incremental summation. epsilons = dict() for n_body in range(1, n_body_max + 1): for frag_id in self.frag_info[n_body].keys(): @@ -315,7 +326,7 @@ def n_electrons_spinorbs(self, frag_id): """Output the number of electrons and spinorbitals for a given fragment. Args: - frag_id (string): Fragment id, e.g. "(0, )", "(1, 2)", ... + frag_id (str): Fragment id, e.g. "(0, )", "(1, 2)", ... 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zg?19pOaVus-JT<|Q-#Z9U@NsIJ+IsZ;tq1WerGj- zhf~T$PP)GnP3zbCZif&E%MQgcFQ815b3176=U{xXyn{d8-yfF+=b(ofc+y0j+MOu^ zoeQ(WJ}0O`&mR0ysQxN27azNa;qOmb=Ei}W^B67TE8ZjdgQoM8*3~|%3{Q-CgEp15 zKqNDY*PQO}yP2+HZA1kR``m1n;&y@?kA5aF{9T;dw%d35B9z~lw7cwa8L}whA1Dqb zg1n4k*8;@`G#W1CCr9^J_`=B$hQFj}wa`X2OK|h!d1bo4Sij#TUZ2Eds9ja}mLIer z@AVb}oJ$Wu-P&Js_Aba@(ws8RhsQTd0 z$(A)s%gDaL%U`7ct1R|mgL|Z4b^2LrF}lCwLFA$l-6LQq!K1%kP8MW5`H;)-*W`A_ z4mUzD+#g_BNB0-yZa7e#>tF`hvrLFund zmt?9Aj4QceNSV-rLav Date: Thu, 9 Nov 2023 16:17:12 -0500 Subject: [PATCH 09/10] Set the instance in a Qiskit runtime job (#352) * Implemented instance option in IBM connection. --------- Co-authored-by: Valentin Senicourt <41597680+ValentinS4t1qbit@users.noreply.github.com> --- tangelo/linq/qpu_connection/ibm_connection.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/tangelo/linq/qpu_connection/ibm_connection.py b/tangelo/linq/qpu_connection/ibm_connection.py index dc894590d..4f887f8dc 100644 --- a/tangelo/linq/qpu_connection/ibm_connection.py +++ b/tangelo/linq/qpu_connection/ibm_connection.py @@ -45,7 +45,7 @@ def get_backend_info(self): """ Return configuration information for each device found on the service """ return {b.name: b.configuration() for b in self.service.backends()} - def job_submit(self, program, backend_name, n_shots, circuits, operators=None, runtime_options=None): + def job_submit(self, program, backend_name, n_shots, circuits, operators=None, runtime_options=None, instance=None): """ Submit job, return job ID. Args: @@ -55,13 +55,14 @@ def job_submit(self, program, backend_name, n_shots, circuits, operators=None, r circuits (Circuit | List[Circuit]): Tangelo circuit(s) operators (QubitOperator | List[QubitOperator]) : Optional, qubit operators for computing expectation values runtime_options (dict): Optional, extra keyword arguments for options supported in qiskit-runtime. + instance (str): Optional, desired IBM service instance in the "hub/group/project" format. Default is likely to send to "ibm-q/open/main" Returns: str: string representing the job id """ # Set up options and intermediary Qiskit runtime objects - backend = self.service.backend(backend_name) + backend = self.service.backend(backend_name, instance=instance) session = Session(service=self.service, backend=backend) if runtime_options is None: From b2adf9d749f9c4e6edafbc6fc451d7518447b132 Mon Sep 17 00:00:00 2001 From: James Brown <84878946+JamesB-1qbit@users.noreply.github.com> Date: Thu, 16 Nov 2023 02:33:24 -0500 Subject: [PATCH 10/10] Added trim_qubits option to Circuit.split() (#353) * added trim_qubits flag to Circuit.split(), bug fix for trim_trivial_qubits --- tangelo/linq/circuit.py | 12 +++++++---- tangelo/linq/qpu_connection/ibm_connection.py | 2 +- tangelo/linq/tests/test_circuits.py | 9 +++++++++ .../tests/test_trim_trivial_qubits.py | 10 ++++++++++ .../operators/trim_trivial_qubits.py | 20 ++++++++++++------- 5 files changed, 41 insertions(+), 12 deletions(-) diff --git a/tangelo/linq/circuit.py b/tangelo/linq/circuit.py index 47dff5d0a..6767599ea 100644 --- a/tangelo/linq/circuit.py +++ b/tangelo/linq/circuit.py @@ -291,10 +291,13 @@ def get_entangled_indices(self): return entangled_indices - def split(self): + def split(self, trim_qubits=True): """ Split a circuit featuring unentangled qubit subsets into as many circuit objects. Each circuit only contains the gate operations targeting the qubit indices in its subsets. + Args: + trim_qubits (bool): Trim qubits on each circuit object and reindex to lowest value, Default: True + Returns: list of Circuit: list of resulting circuits """ @@ -308,9 +311,10 @@ def split(self): separate_circuits[i].add_gate(g) break - # Trim unnecessary indices in the new circuits - for c in separate_circuits: - c.trim_qubits() + if trim_qubits: + # Trim unnecessary indices in the new circuits + for c in separate_circuits: + c.trim_qubits() return separate_circuits def stack(self, *other_circuits): diff --git a/tangelo/linq/qpu_connection/ibm_connection.py b/tangelo/linq/qpu_connection/ibm_connection.py index 4f887f8dc..9dd010e73 100644 --- a/tangelo/linq/qpu_connection/ibm_connection.py +++ b/tangelo/linq/qpu_connection/ibm_connection.py @@ -55,7 +55,7 @@ def job_submit(self, program, backend_name, n_shots, circuits, operators=None, r circuits (Circuit | List[Circuit]): Tangelo circuit(s) operators (QubitOperator | List[QubitOperator]) : Optional, qubit operators for computing expectation values runtime_options (dict): Optional, extra keyword arguments for options supported in qiskit-runtime. - instance (str): Optional, desired IBM service instance in the "hub/group/project" format. Default is likely to send to "ibm-q/open/main" + instance (str): Optional, desired IBM service instance in the "hub/group/project" format. Default is likely to send to "ibm-q/open/main" Returns: str: string representing the job id diff --git a/tangelo/linq/tests/test_circuits.py b/tangelo/linq/tests/test_circuits.py index abbb81a91..c98ad83f7 100644 --- a/tangelo/linq/tests/test_circuits.py +++ b/tangelo/linq/tests/test_circuits.py @@ -183,6 +183,15 @@ def test_split_circuit(self): self.assertTrue(c2 == Circuit([Gate("CSWAP", target=[0, 2], control=[1])])) self.assertTrue(c3 == Circuit([Gate("H", target=0)])) + c = Circuit([Gate("CSWAP", target=[2, 5], control=[0]), + Gate("CSWAP", target=[3, 7], control=[4]), + Gate("H", 6)]) + c1, c2, c3 = c.split(trim_qubits=False) + + self.assertTrue(c1 == Circuit([Gate("CSWAP", target=[2, 5], control=[0])])) + self.assertTrue(c2 == Circuit([Gate("CSWAP", target=[3, 7], control=[4])])) + self.assertTrue(c3 == Circuit([Gate("H", target=6)])) + def test_stack_circuits(self): """ Test circuit stacking """ diff --git a/tangelo/toolboxes/operators/tests/test_trim_trivial_qubits.py b/tangelo/toolboxes/operators/tests/test_trim_trivial_qubits.py index 6a5e4a6fc..270c817f9 100644 --- a/tangelo/toolboxes/operators/tests/test_trim_trivial_qubits.py +++ b/tangelo/toolboxes/operators/tests/test_trim_trivial_qubits.py @@ -96,6 +96,16 @@ def test_trim_trivial_qubits(self): self.assertEqual(ref_circ._gates, trimmed_circuit._gates) self.assertAlmostEqual(sim.get_expectation_value(trimmed_operator, trimmed_circuit), ref_value+1, places=5) + def test_trim_trivial_qubits_unentangled_non_trivial_pieces(self): + """ Test if trim trivial qubit function produces correct and compatible circuits and operators """ + + unentangled_circ = Circuit([Gate("RY", 0, parameter=0.1), Gate("RY", 3, parameter=0.2)]) + qu_op = QubitOperator("Z0 Z1 Z3") + ref_exp = sim.get_expectation_value(qu_op, unentangled_circ) + + trimmed_operator, trimmed_circuit = trim_trivial_qubits(qu_op, unentangled_circ) + self.assertAlmostEqual(sim.get_expectation_value(trimmed_operator, trimmed_circuit), ref_exp, places=5) + if __name__ == "__main__": unittest.main() diff --git a/tangelo/toolboxes/operators/trim_trivial_qubits.py b/tangelo/toolboxes/operators/trim_trivial_qubits.py index 9d572237d..7d31bfbd3 100644 --- a/tangelo/toolboxes/operators/trim_trivial_qubits.py +++ b/tangelo/toolboxes/operators/trim_trivial_qubits.py @@ -12,14 +12,17 @@ # See the License for the specific language governing permissions and # limitations under the License. +from typing import Dict, Tuple, Union + import numpy as np from tangelo.toolboxes.operators import QubitOperator, count_qubits -from tangelo.linq import Circuit +from tangelo.linq import Circuit, Gate from tangelo.linq.helpers.circuits import pauli_string_to_of, pauli_of_to_string -def trim_trivial_operator(qu_op, trim_states, n_qubits=None, reindex=True): +def trim_trivial_operator(qu_op: QubitOperator, trim_states: Dict[int, int], + n_qubits: Union[None, int] = None, reindex: bool = True) -> QubitOperator: """ Calculate expectation values of a QubitOperator acting on qubits in a trivial |0> or |1> state. Return a trimmed QubitOperator with updated coefficients @@ -58,7 +61,7 @@ def trim_trivial_operator(qu_op, trim_states, n_qubits=None, reindex=True): return qu_op_trim -def is_bitflip_gate(gate, atol=1e-5): +def is_bitflip_gate(gate: Gate, atol: float = 1e-5) -> bool: """ Check if a gate is a bitflip gate. @@ -90,7 +93,7 @@ def is_bitflip_gate(gate, atol=1e-5): return False -def trim_trivial_circuit(circuit): +def trim_trivial_circuit(circuit: Circuit) -> Tuple[Circuit, Dict[int, int]]: """ Split Circuit into entangled and unentangled components. Returns entangled Circuit, and the indices and states of unentangled qubits @@ -103,7 +106,7 @@ def trim_trivial_circuit(circuit): dict : dictionary mapping trimmed qubit indices to their states (0 or 1) """ # Split circuit and get relevant indices - circs = circuit.split() + circs = circuit.split(trim_qubits=False) e_indices = circuit.get_entangled_indices() used_qubits = set() for eq in e_indices: @@ -117,7 +120,8 @@ def trim_trivial_circuit(circuit): circuit_new = Circuit() # Go through circuit components, trim if trivial, otherwise append to new circuit for i, circ in enumerate(circs): - if circ.width != 1 or circ.size not in (1, 2): + circ_width = len(circ._qubit_indices) + if circ_width != 1 or circ.size not in (1, 2): circuit_new += circ continue @@ -155,10 +159,12 @@ def trim_trivial_circuit(circuit): else: circuit_new += circ + circuit_new.trim_qubits() + return circuit_new, dict(sorted(trim_states.items())) -def trim_trivial_qubits(operator, circuit): +def trim_trivial_qubits(operator: QubitOperator, circuit: Circuit) -> Tuple[QubitOperator, Circuit]: """ Trim circuit and operator based on expectation values calculated from trivial components of the circuit.