ASI Embedding Modules
- ASI Embedding Package
- Submodules
- asiembedding.atoms_embedding_asi module
AtomsEmbedAtomsEmbed.basis_atomsAtomsEmbed.basis_infoAtomsEmbed.calc_initializer()AtomsEmbed.density_matrices_outAtomsEmbed.density_matrix_inAtomsEmbed.extract_results()AtomsEmbed.fock_embedding_matrixAtomsEmbed.full_mat_to_truncated()AtomsEmbed.hamiltonian_electrostaticAtomsEmbed.hamiltonian_kineticAtomsEmbed.hamiltonian_totalAtomsEmbed.initial_embed_maskAtomsEmbed.n_basisAtomsEmbed.overlapAtomsEmbed.reorder_atoms_from_embed_mask()AtomsEmbed.run()AtomsEmbed.truncateAtomsEmbed.truncated_mat_to_full()
dm_saving_callback()ham_saving_callback()
- asiembedding.basis_info module
- asiembedding.embedding module
- asiembedding.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.full_mat_to_truncated()AtomsEmbed.hamiltonian_electrostaticAtomsEmbed.hamiltonian_kineticAtomsEmbed.hamiltonian_totalAtomsEmbed.initial_embed_maskAtomsEmbed.n_basisAtomsEmbed.overlapAtomsEmbed.reorder_atoms_from_embed_mask()AtomsEmbed.run()AtomsEmbed.truncateAtomsEmbed.truncated_mat_to_full()
ProjectionEmbedding