Index

A

active_atoms (embasi.basis_info.Basis_info property)

AtomsEmbed (class in embasi) (class in embasi.atoms_embedding_asi)

B

basis_atoms (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property)

Basis_info (class in embasi.basis_info) basis_info (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property)

C

calc_initializer() (embasi.atoms_embedding_asi.AtomsEmbed method) (embasi.AtomsEmbed method) calc_subsys_pop() (embasi.embedding.EmbeddingBase method)

calculate_huzinaga_projector() (embasi.embedding.ProjectionEmbedding method) (embasi.ProjectionEmbedding method) calculate_levelshift_projector() (embasi.embedding.ProjectionEmbedding method) (embasi.ProjectionEmbedding method)

D

density_matrices_out (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property)

density_matrix_in (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property)

E

embasi module embasi.atoms_embedding_asi module embasi.basis_info module

embasi.embedding module embasi.parallel_utils module EmbeddingBase (class in embasi.embedding) extract_results() (embasi.atoms_embedding_asi.AtomsEmbed method) (embasi.AtomsEmbed method)

F

fock_embedding_matrix (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property) fragment_total_charge (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property) free_atom_nelectrons (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property)

full_basis_atoms (embasi.basis_info.Basis_info property) full_mat_to_truncated() (embasi.atoms_embedding_asi.AtomsEmbed method) (embasi.AtomsEmbed method) full_natoms (embasi.basis_info.Basis_info property) full_nbasis (embasi.basis_info.Basis_info property)

H

hamiltonian_core (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property) hamiltonian_electrostatic (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property) hamiltonian_electrostatic_v2 (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property)

hamiltonian_kinetic (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property) hamiltonian_total (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property)

I

input_fragment_nelectrons (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property)

input_total_charge (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property)

M

module embasi embasi.atoms_embedding_asi embasi.basis_info embasi.embedding embasi.parallel_utils

mpi_bcast_integer() (in module embasi.parallel_utils) mpi_bcast_matrix_storage() (in module embasi.parallel_utils)

N

n_basis (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property)

nlayers (embasi.embedding.EmbeddingBase property)

O

overlap (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property)

P

ProjectionEmbedding (class in embasi) (class in embasi.embedding)

R

reorder_atoms_from_embed_mask() (embasi.atoms_embedding_asi.AtomsEmbed method) (embasi.AtomsEmbed method) root_print() (in module embasi.parallel_utils) run() (embasi.atoms_embedding_asi.AtomsEmbed method) (embasi.AtomsEmbed method) (embasi.embedding.EmbeddingBase method) (embasi.embedding.ProjectionEmbedding method) (embasi.embedding.StandardDFT method) (embasi.ProjectionEmbedding method)

S

scf_methods (embasi.embedding.EmbeddingBase property) select_atoms_basis_truncation() (embasi.embedding.EmbeddingBase method) set_basis_atom_indexes() (embasi.basis_info.Basis_info method) set_basis_info() (embasi.embedding.EmbeddingBase method)

set_layer() (embasi.embedding.EmbeddingBase method) set_truncation_defaults() (embasi.embedding.EmbeddingBase method) spade_localisation() (embasi.embedding.ProjectionEmbedding method) (embasi.ProjectionEmbedding method) StandardDFT (class in embasi.embedding)

T

trunc_basis_atoms (embasi.basis_info.Basis_info property) trunc_natoms (embasi.basis_info.Basis_info property) trunc_nbasis (embasi.basis_info.Basis_info property)

truncate (embasi.atoms_embedding_asi.AtomsEmbed property) (embasi.AtomsEmbed property) truncated_mat_to_full() (embasi.atoms_embedding_asi.AtomsEmbed method) (embasi.AtomsEmbed method)