.gitignore
CITATION.bib
INPUT.md
LICENSE.txt
README.md
pyproject.toml
dopyqo/__init__.py
dopyqo/calc_matrix_elements.py
dopyqo/calc_pseudo_pot.py
dopyqo/colors.py
dopyqo/cube.py
dopyqo/eri_pair_densities.py
dopyqo/fci_vector_matrix.py
dopyqo/hamiltonian.py
dopyqo/info.py
dopyqo/plotting.py
dopyqo/pseudopot.py
dopyqo/transform_matrices.py
dopyqo/units.py
dopyqo/wannier90.py
dopyqo/wfc.py
dopyqo/wfc_spin.py
dopyqo/xsf.py
dopyqo.egg-info/PKG-INFO
dopyqo.egg-info/SOURCES.txt
dopyqo.egg-info/dependency_links.txt
dopyqo.egg-info/entry_points.txt
dopyqo.egg-info/requires.txt
dopyqo.egg-info/top_level.txt
dopyqo/helpers/atoms.py
dopyqo/helpers/config.py
dopyqo/helpers/matrix_elements.py
dopyqo/helpers/printing.py
dopyqo/helpers/tcc_helpers.py
dopyqo/helpers/vqe_helpers.py
dopyqo/scripts/banners.py
dopyqo/scripts/main.py
examples/bader_charges.py
examples/calculate_hamiltonian.py
examples/costum_hamiltonian.py
examples/dopyqo.toml
examples/fci_vqe.py
examples/fci_vqe_wannier.py
examples/plot_real_space_ks_orbital.py
examples/read_npz_file.py
examples/read_wannier90_output.py
examples/reuse_dopyqo_config.py
examples/vqe_adapt.py
examples/wfc_to_qe_input.py
examples/qe_files/Be/Be.scf.in
examples/qe_files/Be/run.sh
examples/qe_files/Be_wannier/Be.pw2wan
examples/qe_files/Be_wannier/Be.scf.in
examples/qe_files/Be_wannier/Be.win
examples/qe_files/Be_wannier/diamond.nscf.in
examples/qe_files/Be_wannier/run.sh
examples/qe_files/Mg2Si/Mg2Si.pp.in
examples/qe_files/Mg2Si/Mg2Si.scf.in
tests/test_eri_snapshot.py
tests/test_frozen_core_snapshot.py
tests/test_runqe.py
tests/qe_files/LiH.scf.in
tests/snapshots/LiH.scf.in
tests/snapshots/Mg.scf.in
tests/snapshots/eri_LiH_4e_6o.npy
tests/snapshots/eri_Mg_20e_15o.npy