EmbASI Modules
- ASI Embedding Package
- Submodules
- embasi.atoms_embedding_asi module
AtomsEmbedAtomsEmbed.basis_atomsAtomsEmbed.basis_infoAtomsEmbed.calc_initializer()AtomsEmbed.density_matrices_outAtomsEmbed.density_matrix_inAtomsEmbed.extract_results()AtomsEmbed.fock_embedding_matrixAtomsEmbed.fragment_total_chargeAtomsEmbed.free_atom_nelectronsAtomsEmbed.full_mat_to_truncated()AtomsEmbed.hamiltonian_coreAtomsEmbed.hamiltonian_electrostaticAtomsEmbed.hamiltonian_electrostatic_v2AtomsEmbed.hamiltonian_kineticAtomsEmbed.hamiltonian_totalAtomsEmbed.input_fragment_nelectronsAtomsEmbed.input_total_chargeAtomsEmbed.n_basisAtomsEmbed.overlapAtomsEmbed.reorder_atoms_from_embed_mask()AtomsEmbed.run()AtomsEmbed.truncateAtomsEmbed.truncated_mat_to_full()
- embasi.basis_info module
- embasi.embedding module
- embasi.parallel_utils module
- Module contents
AtomsEmbedAtomsEmbed.basis_atomsAtomsEmbed.basis_infoAtomsEmbed.calc_initializer()AtomsEmbed.density_matrices_outAtomsEmbed.density_matrix_inAtomsEmbed.extract_results()AtomsEmbed.fock_embedding_matrixAtomsEmbed.fragment_total_chargeAtomsEmbed.free_atom_nelectronsAtomsEmbed.full_mat_to_truncated()AtomsEmbed.hamiltonian_coreAtomsEmbed.hamiltonian_electrostaticAtomsEmbed.hamiltonian_electrostatic_v2AtomsEmbed.hamiltonian_kineticAtomsEmbed.hamiltonian_totalAtomsEmbed.input_fragment_nelectronsAtomsEmbed.input_total_chargeAtomsEmbed.n_basisAtomsEmbed.overlapAtomsEmbed.reorder_atoms_from_embed_mask()AtomsEmbed.run()AtomsEmbed.truncateAtomsEmbed.truncated_mat_to_full()
ProjectionEmbedding