LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.py
adcc/AdcMatrix.py
adcc/AdcMethod.py
adcc/AmplitudeVector.py
adcc/DataHfProvider.py
adcc/ElectronicStates.py
adcc/ElectronicTransition.py
adcc/Excitation.py
adcc/ExcitedStates.py
adcc/FormatDominantElements.py
adcc/FormatIndex.py
adcc/HfCounterData.py
adcc/Intermediates.py
adcc/IsrMatrix.py
adcc/LazyMp.py
adcc/MoSpaces.py
adcc/NParticleDensity.py
adcc/NParticleOperator.py
adcc/OneParticleDensity.py
adcc/OneParticleOperator.py
adcc/OperatorIntegrals.py
adcc/ReferenceState.py
adcc/State2States.py
adcc/StateView.py
adcc/Symmetry.py
adcc/Tensor.py
adcc/TwoParticleDensity.py
adcc/TwoParticleOperator.py
adcc/__init__.py
adcc/block.py
adcc/exceptions.py
adcc/functions.py
adcc/hdf5io.py
adcc/memory_pool.py
adcc/misc.py
adcc/opt_einsum_integration.py
adcc/projection.py
adcc/timings.py
adcc/workflow.py
adcc.egg-info/PKG-INFO
adcc.egg-info/SOURCES.txt
adcc.egg-info/dependency_links.txt
adcc.egg-info/requires.txt
adcc.egg-info/top_level.txt
adcc/adc_pp/__init__.py
adcc/adc_pp/bmatrix.py
adcc/adc_pp/environment.py
adcc/adc_pp/matrix.py
adcc/adc_pp/modified_transition_moments.py
adcc/adc_pp/state2state_transition_dm.py
adcc/adc_pp/state_diffdm.py
adcc/adc_pp/state_diffdm_2p.py
adcc/adc_pp/transition_dm.py
adcc/adc_pp/util.py
adcc/backends/EriBuilder.py
adcc/backends/__init__.py
adcc/backends/molsturm.py
adcc/backends/psi4.py
adcc/backends/pyscf.py
adcc/backends/veloxchem.py
adcc/guess/__init__.py
adcc/guess/guess_zero.py
adcc/guess/guesses_from_diagonal.py
adcc/solver/LanczosIterator.py
adcc/solver/SolverStateBase.py
adcc/solver/__init__.py
adcc/solver/common.py
adcc/solver/conjugate_gradient.py
adcc/solver/davidson.py
adcc/solver/explicit_symmetrisation.py
adcc/solver/fixed_point_diis.py
adcc/solver/lanczos.py
adcc/solver/orthogonaliser.py
adcc/solver/power_method.py
adcc/solver/preconditioner.py
adcc/tests/smoke_test.py
adcc/visualisation/ExcitationSpectrum.py
adcc/visualisation/Spectrum.py
adcc/visualisation/__init__.py
adcc/visualisation/shapefctns.py
docs/.gitignore
docs/Doxyfile
docs/about.rst
docs/benchmarks.rst
docs/calculations.rst
docs/conf.py
docs/developers.rst
docs/hostprograms.rst
docs/index.rst
docs/installation.rst
docs/pub.bib
docs/ref.bib
docs/reference.rst
docs/theory.rst
docs/topics.rst
docs/zpublications.rst
docs/benchmarks/MethylammoniumRadical.rst
docs/benchmarks/Noradrenaline.rst
docs/benchmarks/ParaNitroAniline.rst
docs/benchmarks/PhosphineCvs.rst
docs/benchmarks/WaterExpensive.rst
docs/benchmarks/commit.rst
docs/benchmarks/update.py
docs/images/ecd_methyloxirane.png
docs/images/generate_plot_spectrum_water.py
docs/images/plot_spectrum_water.png
docs/images/setup_environment.sh
docs/images/matrix/.gitignore
docs/images/matrix/adc_matrix_schematic.png
docs/images/matrix/generate_matrices.py
docs/images/matrix/matrix_water_adc2_sto3g.png
docs/images/matrix/matrix_water_adc3_sto3g.png
docs/logo/.gitignore
docs/logo/logo.pdf
docs/logo/logo.png
docs/logo/logo.tex
docs/logo/make_logo.sh
examples/.gitignore
examples/0_basics/00_Overview.ipynb
examples/0_basics/01_Backends.ipynb
examples/0_basics/02_Theory.ipynb
examples/0_basics/03_Tweaks.ipynb
examples/0_basics/h2o_sto3g_hfdata.hdf5
examples/2_core_excitations/water_core_by_projection.py
examples/environment/pna_6w.pot
examples/environment/psi4_adc2_pna_6w_pol_embed.py
examples/environment/psi4_adc2_pna_ptlr_ddx.py
examples/environment/psi4_adc2_pna_ptlr_pcm.py
examples/environment/psi4_adc2_pna_ss_ddx.py
examples/environment/pyscf_adc2_pna_6w_pol_embed.py
examples/environment/pyscf_adc2_pna_lr_pcm.py
examples/environment/setup_environment.sh
examples/hydrogen_fluoride/.gitignore
examples/hydrogen_fluoride/psi4_631g_sf_adc2.py
examples/hydrogen_fluoride/pyscf_631g_sf_adc2.py
examples/hydrogen_fluoride/pyscf_631g_sf_adc2_dissociation.py
examples/methyloxirane/pyscf_631g_adc2_ecd.py
examples/methyloxirane/setup_environment.sh
examples/neon/setup_environment.sh
examples/neon/test_cg_alpha.py
examples/sulfur_hydride/pyscf_ccpvtz_arbitrary_cvs_adc2x.py
examples/sulfur_hydride/pyscf_ccpvtz_fc_cvs_adc2x.py
examples/sulfur_hydride/pyscf_geoopt_mp2.py
examples/water/.gitignore
examples/water/data.py
examples/water/import_data.py
examples/water/molsturm_sto3g_adc2.py
examples/water/psi4_adc_cascade.ipynb
examples/water/psi4_ccpvdz_adc2_spectrum.py
examples/water/psi4_ccpvdz_cvs_adc2.py
examples/water/psi4_sto3g_adc2.py
examples/water/psi4_sto3g_uhf_adc2.py
examples/water/pyscf_ccpvdz_adc2_ao_properties.py
examples/water/pyscf_ccpvdz_adc2_spectrum.py
examples/water/pyscf_ccpvdz_adc3_comparison.py
examples/water/pyscf_ccpvdz_fc_adc3.py
examples/water/pyscf_ccpvdz_fv_adc3.py
examples/water/pyscf_ccpvdz_xes.py
examples/water/pyscf_ccpvtz_adc3.py
examples/water/pyscf_sto3g_adc1.py
examples/water/pyscf_sto3g_adc2.jl
examples/water/pyscf_sto3g_adc2.py
examples/water/pyscf_sto3g_uhf_adc2.py
examples/water/setup_environment.sh
examples/water/sto3g_adc1.py
examples/water/sto3g_adc2.py
examples/water/sto3g_adc2x.py
examples/water/sto3g_adc3.py
examples/water/sto3g_cvs_adc2.py
examples/water/sto3g_fc_adc2.py
examples/water/sto3g_uadc2.py
examples/water/tpa.py
examples/water/veloxchem_ccpvdz_adc2_spectrum.py
examples/water/veloxchem_sto3g_adc2.py
libadcc_src/.clang-format
libadcc_src/.ycm_extra_conf.py
libadcc_src/AdcMemory.cc
libadcc_src/AdcMemory.hh
libadcc_src/AxisInfo.cc
libadcc_src/AxisInfo.hh
libadcc_src/HartreeFockSolution_i.hh
libadcc_src/MoIndexTranslation.cc
libadcc_src/MoIndexTranslation.hh
libadcc_src/MoSpaces.cc
libadcc_src/MoSpaces.hh
libadcc_src/ReferenceState.cc
libadcc_src/ReferenceState.hh
libadcc_src/Symmetry.cc
libadcc_src/Symmetry.hh
libadcc_src/Tensor.cc
libadcc_src/Tensor.hh
libadcc_src/TensorImpl.cc
libadcc_src/TensorImpl.hh
libadcc_src/ThreadPool.cc
libadcc_src/ThreadPool.hh
libadcc_src/Timer.cc
libadcc_src/Timer.hh
libadcc_src/amplitude_vector_enforce_spin_kind.cc
libadcc_src/amplitude_vector_enforce_spin_kind.hh
libadcc_src/backend.cc
libadcc_src/backend.hh
libadcc_src/config.hh
libadcc_src/exceptions.hh
libadcc_src/fill_pp_doubles_guesses.cc
libadcc_src/fill_pp_doubles_guesses.hh
libadcc_src/import_eri.cc
libadcc_src/import_eri.hh
libadcc_src/make_symmetry.cc
libadcc_src/make_symmetry.hh
libadcc_src/shape_to_string.cc
libadcc_src/shape_to_string.hh
libadcc_src/MoSpaces/construct_blocks.cc
libadcc_src/MoSpaces/construct_blocks.hh
libadcc_src/MoSpaces/setup_point_group_table.cc
libadcc_src/MoSpaces/setup_point_group_table.hh
libadcc_src/TensorImpl/ExpressionTree.cc
libadcc_src/TensorImpl/ExpressionTree.hh
libadcc_src/TensorImpl/as_bispace.cc
libadcc_src/TensorImpl/as_bispace.hh
libadcc_src/TensorImpl/as_lt_symmetry.cc
libadcc_src/TensorImpl/as_lt_symmetry.hh
libadcc_src/TensorImpl/get_block_starts.cc
libadcc_src/TensorImpl/get_block_starts.hh
libadcc_src/TensorImpl/instantiate_valid.py
libadcc_src/guess/adc_guess_d.cc
libadcc_src/guess/adc_guess_d.hh
libadcc_src/guess/index_group_d.cc
libadcc_src/guess/index_group_d.hh
libadcc_src/pyiface/ExportAdcc.cc
libadcc_src/pyiface/export_AdcMemory.cc
libadcc_src/pyiface/export_HartreeFockProvider.cc
libadcc_src/pyiface/export_MoIndexTranslation.cc
libadcc_src/pyiface/export_MoSpaces.cc
libadcc_src/pyiface/export_ReferenceState.cc
libadcc_src/pyiface/export_Symmetry.cc
libadcc_src/pyiface/export_Tensor.cc
libadcc_src/pyiface/export_adc_pp.cc
libadcc_src/pyiface/export_threading.cc
libadcc_src/pyiface/hartree_fock_solution_hack.hh
libadcc_src/pyiface/util.cc
libadcc_src/pyiface/util.hh
libadcc_src/tests/HFSolutionMock.hh
libadcc_src/tests/MoIndexTranslationTest.cc
libadcc_src/tests/MoSpacesTest.cc
libadcc_src/tests/TensorTest.cc
libadcc_src/tests/TensorTestData.cc
libadcc_src/tests/TensorTestData.hh
libadcc_src/tests/generate_TensorTestData.cc.py
libadcc_src/tests/main.cc
libadcc_src/tests/output_tensor.hh
libadcc_src/tests/random_tensor.cc
libadcc_src/tests/random_tensor.hh
libadcc_src/tests/wrap_libtensor.hh
scripts/.gitignore
scripts/load_libtensor.py
scripts/remove_test_files.sh
scripts/upload_documentation.py
scripts/upload_to_pypi.sh