.gitignore
LICENSE
README.md
pyproject.toml
docs/Makefile
docs/codeintegration.rst
docs/conf.py
docs/embasi.rst
docs/explainer.rst
docs/index.rst
docs/installation.rst
docs/make.bat
docs/modules.rst
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docs/tutorials.rst
docs/_build/doctrees/ASI_Embedding.doctree
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docs/_build/html/.buildinfo
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docs/_build/html/genindex.html
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embasi/__init__.py
embasi/asi_default_callbacks.py
embasi/atoms_embedding_asi.py
embasi/basis_info.py
embasi/chemsh_interface.py
embasi/embedding.py
embasi/parallel_utils.py
embasi/roothan_hall_eigensolver.py
embasi/roothan_hall_eigensolver_scalapack.py
embasi/write_aims.py
embasi.egg-info/PKG-INFO
embasi.egg-info/SOURCES.txt
embasi.egg-info/dependency_links.txt
embasi.egg-info/requires.txt
embasi.egg-info/top_level.txt
examples/FHIaims/BEA_embed/bea.py
examples/FHIaims/BEA_embed/truncation_example.py
examples/FHIaims/BEA_embed/zeolite.xyz
examples/FHIaims/basis_truncation/decanol.xyz
examples/FHIaims/basis_truncation/truncation_example.py
examples/FHIaims/frozendensity_embedding/dimer_h2o_fdet.py
examples/FHIaims/frozendensity_embedding/H2O_dimer/fdet.txt
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F1A2/asi.log
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F1A2/control.in
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F1A2/geometry.in
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F1A2/output_density_00000000
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F1A2/output_potential_00000000
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F1A2/rho_and_derivs_spin_1.dat
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F1A2/total.log
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F1A2/unequal.dat
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F1A2/xc_nakp.dat
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F1A2/xc_naxcp.dat
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F2A1/asi.log
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F2A1/control.in
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F2A1/geometry.in
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F2A1/output_density_00000000
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F2A1/output_potential_00000000
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F2A1/rho_and_derivs_spin_1.dat
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F2A1/total.log
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F2A1/unequal.dat
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F2A1/xc_nakp.dat
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/F2A1/xc_naxcp.dat
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/MU0/asi.log
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/MU0/control.in
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/MU0/fort.9999
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/MU0/geometry.in
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/MU0/output_density_00000000
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/MU0/output_potential_00000000
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/MU0/rho_and_derivs_spin_1.dat
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/MU0/total.log
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/MU0/xc_nakp.dat
examples/FHIaims/frozendensity_embedding/H2O_dimer/EmbASI_calc/MU0/xc_naxcp.dat
examples/FHIaims/projection_embedding/dimer_meoh_example_parallel.py
examples/FHIaims/projection_embedding/dimer_meoh_example_serial.py
examples/eigensolvers/test_pdsyevx.py
tests/README
tests/fhiaims_meoh_test_generator.py
tests/requirements.txt
tests/FHI-aims/frozenddensity_embedding/gga_embedding/gga_test.py
tests/FHI-aims/frozenddensity_embedding/gga_embedding/gga_test/test_fdet_gga_regression.csv
tests/FHI-aims/frozenddensity_embedding/lda_embedding/lda_test.py
tests/FHI-aims/frozenddensity_embedding/lda_embedding/lda_test/test_fdet_lda_regression.csv
tests/FHI-aims/frozenddensity_embedding/lda_embedding/lda_test/test_fdet_regression.csv
tests/FHI-aims/projection_embedding/serial/QM_localisation/test_qmloc.py
tests/FHI-aims/projection_embedding/serial/QM_localisation/test_qmloc/test_qmcode_localisation_serial.csv
tests/FHI-aims/projection_embedding/serial/QM_localisation/test_qmloc/test_qmcode_localisation_serial.yml
tests/FHI-aims/projection_embedding/serial/SPADE_localisation/test_spade.py
tests/FHI-aims/projection_embedding/serial/SPADE_localisation/test_spade/test_spade_localisation_serial.csv
tests/FHI-aims/projection_embedding/serial/SPADE_localisation/test_spade/test_spade_localisation_serial.npz
tests/FHI-aims/projection_embedding/serial/SPADE_localisation/test_spade/test_spade_localisation_serial.yml
tests/FHI-aims/projection_embedding/serial/SPADE_localisation_sc-huz/test_schuz.py
tests/FHI-aims/projection_embedding/serial/SPADE_localisation_sc-huz/test_schuz/test_spade_localisation_serial.csv
tests/FHI-aims/projection_embedding/serial/level_shift_projection/test_level-shift.py
tests/FHI-aims/projection_embedding/serial/level_shift_projection/test_level-shift/test_level_shift_projection_serial.csv
tests/FHI-aims/projection_embedding/serial/level_shift_projection/test_level-shift/test_level_shift_projection_serial.yml
tests/basic_tests/test_cdll_library_load.py
tests/parallel_solvers/test_pdsyevx.pynull