EmbASI Modules

• ASI Embedding Package
  • Submodules
  • embasi.atoms_embedding_asi module
    • AtomsEmbed
      • AtomsEmbed.basis_atoms
      • AtomsEmbed.basis_info
      • AtomsEmbed.calc_initializer()
      • AtomsEmbed.density_matrices_out
      • AtomsEmbed.density_matrix_in
      • AtomsEmbed.extract_results()
      • AtomsEmbed.fock_embedding_matrix
      • AtomsEmbed.fragment_total_charge
      • AtomsEmbed.free_atom_nelectrons
      • AtomsEmbed.full_mat_to_truncated()
      • AtomsEmbed.hamiltonian_core
      • AtomsEmbed.hamiltonian_electrostatic
      • AtomsEmbed.hamiltonian_electrostatic_v2
      • AtomsEmbed.hamiltonian_kinetic
      • AtomsEmbed.hamiltonian_total
      • AtomsEmbed.input_fragment_nelectrons
      • AtomsEmbed.input_total_charge
      • AtomsEmbed.n_basis
      • AtomsEmbed.overlap
      • AtomsEmbed.reorder_atoms_from_embed_mask()
      • AtomsEmbed.run()
      • AtomsEmbed.truncate
      • AtomsEmbed.truncated_mat_to_full()
  • embasi.basis_info module
    • Basis_info
      • Basis_info.active_atoms
      • Basis_info.full_basis_atoms
      • Basis_info.full_natoms
      • Basis_info.full_nbasis
      • Basis_info.set_basis_atom_indexes()
      • Basis_info.trunc_basis_atoms
      • Basis_info.trunc_natoms
      • Basis_info.trunc_nbasis
  • embasi.embedding module
    • EmbeddingBase
      • EmbeddingBase.calc_subsys_pop()
      • EmbeddingBase.nlayers
      • EmbeddingBase.run()
      • EmbeddingBase.scf_methods
      • EmbeddingBase.select_atoms_basis_truncation()
      • EmbeddingBase.set_basis_info()
      • EmbeddingBase.set_layer()
      • EmbeddingBase.set_truncation_defaults()
    • ProjectionEmbedding
      • ProjectionEmbedding.calculate_huzinaga_projector()
      • ProjectionEmbedding.calculate_levelshift_projector()
      • ProjectionEmbedding.run()
      • ProjectionEmbedding.spade_localisation()
    • StandardDFT
      • StandardDFT.run()
  • embasi.parallel_utils module
    • mpi_bcast_integer()
    • mpi_bcast_matrix_storage()
    • root_print()
  • Module contents
    • AtomsEmbed
      • AtomsEmbed.basis_atoms
      • AtomsEmbed.basis_info
      • AtomsEmbed.calc_initializer()
      • AtomsEmbed.density_matrices_out
      • AtomsEmbed.density_matrix_in
      • AtomsEmbed.extract_results()
      • AtomsEmbed.fock_embedding_matrix
      • AtomsEmbed.fragment_total_charge
      • AtomsEmbed.free_atom_nelectrons
      • AtomsEmbed.full_mat_to_truncated()
      • AtomsEmbed.hamiltonian_core
      • AtomsEmbed.hamiltonian_electrostatic
      • AtomsEmbed.hamiltonian_electrostatic_v2
      • AtomsEmbed.hamiltonian_kinetic
      • AtomsEmbed.hamiltonian_total
      • AtomsEmbed.input_fragment_nelectrons
      • AtomsEmbed.input_total_charge
      • AtomsEmbed.n_basis
      • AtomsEmbed.overlap
      • AtomsEmbed.reorder_atoms_from_embed_mask()
      • AtomsEmbed.run()
      • AtomsEmbed.truncate
      • AtomsEmbed.truncated_mat_to_full()
    • ProjectionEmbedding
      • ProjectionEmbedding.calculate_huzinaga_projector()
      • ProjectionEmbedding.calculate_levelshift_projector()
      • ProjectionEmbedding.run()
      • ProjectionEmbedding.spade_localisation()