├── .gitignore ├── README.md ├── examples ├── h6_gsd.out ├── h6_gsd.py ├── h6_sc_gsd.out ├── h6_sc_gsd.py ├── h6_sd.out ├── h6_sd.py └── output_data.xlsx ├── requirements.txt ├── save ├── OF_VQE.py ├── grow.py ├── h6.py ├── hdvv.py ├── hdvv_1d_vqe.py ├── lib │ ├── Hamiltonian.py │ ├── __init__.py │ ├── ci_string.py │ └── davidson.py ├── operator_pools.py ├── qubit.py ├── run.sh ├── tVQE.py └── vqe_methods.py ├── setup.py ├── src ├── __init__.py ├── operator_pools.py ├── pyscf_helper.py ├── tVQE.py └── vqe_methods.py └── test ├── full.molden ├── orbitals_canon.molden ├── out └── test_h4.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/.gitignore -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/README.md -------------------------------------------------------------------------------- /examples/h6_gsd.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/examples/h6_gsd.out -------------------------------------------------------------------------------- /examples/h6_gsd.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/examples/h6_gsd.py -------------------------------------------------------------------------------- /examples/h6_sc_gsd.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/examples/h6_sc_gsd.out -------------------------------------------------------------------------------- /examples/h6_sc_gsd.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/examples/h6_sc_gsd.py -------------------------------------------------------------------------------- /examples/h6_sd.out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/examples/h6_sd.out -------------------------------------------------------------------------------- /examples/h6_sd.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/examples/h6_sd.py -------------------------------------------------------------------------------- /examples/output_data.xlsx: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/examples/output_data.xlsx -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/requirements.txt -------------------------------------------------------------------------------- /save/OF_VQE.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/save/OF_VQE.py -------------------------------------------------------------------------------- /save/grow.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/save/grow.py -------------------------------------------------------------------------------- /save/h6.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/save/h6.py -------------------------------------------------------------------------------- /save/hdvv.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/save/hdvv.py -------------------------------------------------------------------------------- /save/hdvv_1d_vqe.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/save/hdvv_1d_vqe.py -------------------------------------------------------------------------------- /save/lib/Hamiltonian.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/save/lib/Hamiltonian.py -------------------------------------------------------------------------------- /save/lib/__init__.py: -------------------------------------------------------------------------------- 1 | -------------------------------------------------------------------------------- /save/lib/ci_string.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/save/lib/ci_string.py -------------------------------------------------------------------------------- /save/lib/davidson.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/save/lib/davidson.py -------------------------------------------------------------------------------- /save/operator_pools.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/save/operator_pools.py -------------------------------------------------------------------------------- /save/qubit.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/save/qubit.py -------------------------------------------------------------------------------- /save/run.sh: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/save/run.sh -------------------------------------------------------------------------------- /save/tVQE.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/save/tVQE.py -------------------------------------------------------------------------------- /save/vqe_methods.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/save/vqe_methods.py -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/setup.py -------------------------------------------------------------------------------- /src/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/src/__init__.py -------------------------------------------------------------------------------- /src/operator_pools.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/src/operator_pools.py -------------------------------------------------------------------------------- /src/pyscf_helper.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/src/pyscf_helper.py -------------------------------------------------------------------------------- /src/tVQE.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/src/tVQE.py -------------------------------------------------------------------------------- /src/vqe_methods.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/src/vqe_methods.py -------------------------------------------------------------------------------- /test/full.molden: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/test/full.molden -------------------------------------------------------------------------------- /test/orbitals_canon.molden: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/test/orbitals_canon.molden -------------------------------------------------------------------------------- /test/out: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/test/out -------------------------------------------------------------------------------- /test/test_h4.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mayhallgroup/adapt-vqe/HEAD/test/test_h4.py --------------------------------------------------------------------------------