Classical solver uses mo_coeff from SecondQuantizedMolecule #338
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This is a good catch, thanks for fixing it. |
JamesB-1qbit
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ValentinS4t1qbit and
alexfleury-sb
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ValentinS4t1qbit
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Sep 21, 2023
ValentinS4t1qbit
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Sep 21, 2023
ValentinS4t1qbit
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Oct 18, 2023
* Fixed requirements (#324) * Remove pre-install reqs (wheel) * Remove openfermionpyscf as not needed anymore * Us extra_requires for pyscf optional dependencies. * Fix combinatorial mapping when spin!=0. (#330) * QPESolver implementation (#332) * fix qiskit-aer installation * Initial QPE framework: vanilla QPE with built-in or user-defined unitary * Fixes to MIFNOHelper after QEMIST Cloud 0.6.0 release (#331) * Adding more python versions to tests (#333) * Bug Fix: n_shots parameter was ignored in get_expectation_value (#337) * add missed condition in get_expectation_value, added test relying on std_dev * convert all gate names to upper case and check that it is a string (#340) * Fixes for new version of qiskit runtime. Tangelo now supports sampler with several circuits (#341) * Function that returns the qubits used for Truncated Taylor Series (#339) * added function that returns the qubits used for truncated taylor series * Support for following VQE minimization in VQESolver (#342) * HiddenPrints with verbose option. Option to save energies at each opt steps. * Readme update: more straight to the point. (#343) * Classical solver uses mo_coeff from SecondQuantizedMolecule (#338) * small fix for assigning mo_coeff to classical solver * CCSDSolver and FCISolver use SecondQuantizedMolecule mo_coeff for both psi4 and pyscf * moved imports to top of file * Simplify method for circuits (#345) * convenience functions to merge compatible rotations and umbrella simplify function to combine simplification primitives and run passes on a circuit recursively * 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 * 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 * QM/MM: charges solvers made consistent with users choices. (#347) * Removed QubitHamiltonian use in QITESolver. * 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: Valentin Senicourt <[email protected]> Co-authored-by: AlexandreF-1qbit <[email protected]> Co-authored-by: James Brown <[email protected]> Co-authored-by: Charles Coulombe <[email protected]>
cburdine
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May 31, 2024
* Fixed requirements (sandbox-quantum#324) * Remove pre-install reqs (wheel) * Remove openfermionpyscf as not needed anymore * Us extra_requires for pyscf optional dependencies. * Fix combinatorial mapping when spin!=0. (sandbox-quantum#330) * QPESolver implementation (sandbox-quantum#332) * fix qiskit-aer installation * Initial QPE framework: vanilla QPE with built-in or user-defined unitary * Fixes to MIFNOHelper after QEMIST Cloud 0.6.0 release (sandbox-quantum#331) * Adding more python versions to tests (sandbox-quantum#333) * Bug Fix: n_shots parameter was ignored in get_expectation_value (sandbox-quantum#337) * add missed condition in get_expectation_value, added test relying on std_dev * convert all gate names to upper case and check that it is a string (sandbox-quantum#340) * Fixes for new version of qiskit runtime. Tangelo now supports sampler with several circuits (sandbox-quantum#341) * Function that returns the qubits used for Truncated Taylor Series (sandbox-quantum#339) * added function that returns the qubits used for truncated taylor series * Support for following VQE minimization in VQESolver (sandbox-quantum#342) * HiddenPrints with verbose option. Option to save energies at each opt steps. * Readme update: more straight to the point. (sandbox-quantum#343) * Classical solver uses mo_coeff from SecondQuantizedMolecule (sandbox-quantum#338) * small fix for assigning mo_coeff to classical solver * CCSDSolver and FCISolver use SecondQuantizedMolecule mo_coeff for both psi4 and pyscf * moved imports to top of file * Simplify method for circuits (sandbox-quantum#345) * convenience functions to merge compatible rotations and umbrella simplify function to combine simplification primitives and run passes on a circuit recursively * QM/MM support with electrostatic embedding (sandbox-quantum#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 * Small fixes for ILC (sandbox-quantum#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 * QM/MM: charges solvers made consistent with users choices. (sandbox-quantum#347) * Removed QubitHamiltonian use in QITESolver. * Performance upgrade to combinatorial mapping (sandbox-quantum#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: Valentin Senicourt <[email protected]> Co-authored-by: AlexandreF-1qbit <[email protected]> Co-authored-by: James Brown <[email protected]> Co-authored-by: Charles Coulombe <[email protected]>
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Classical solvers used the molecular coefficients from the initial Hartree-Fock calculation and not the molecular coefficients stored in the SecondQuantizedMolecule object. This fixes it for PySCF and Psi4.