asiembedding
Contents:
Installation
How It Works
QM Drivers
ASI Embedding Modules
asiembedding
Index
Index
A
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B
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C
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D
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E
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F
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H
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I
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M
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N
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O
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P
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R
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S
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T
A
active_atoms (asiembedding.basis_info.Basis_info property)
asiembedding
module
asiembedding.atoms_embedding_asi
module
asiembedding.basis_info
module
asiembedding.embedding
module
asiembedding.parallel_utils
module
AtomsEmbed (class in asiembedding)
(class in asiembedding.atoms_embedding_asi)
B
basis_atoms (asiembedding.atoms_embedding_asi.AtomsEmbed property)
(asiembedding.AtomsEmbed property)
basis_info (asiembedding.atoms_embedding_asi.AtomsEmbed property)
(asiembedding.AtomsEmbed property)
Basis_info (class in asiembedding.basis_info)
C
calc_initializer() (asiembedding.atoms_embedding_asi.AtomsEmbed method)
(asiembedding.AtomsEmbed method)
calc_subsys_pop() (asiembedding.embedding.EmbeddingBase method)
calculate_huzinaga_projector() (asiembedding.embedding.ProjectionEmbedding method)
(asiembedding.ProjectionEmbedding method)
calculate_levelshift_projector() (asiembedding.embedding.ProjectionEmbedding method)
(asiembedding.ProjectionEmbedding method)
D
density_matrices_out (asiembedding.atoms_embedding_asi.AtomsEmbed property)
(asiembedding.AtomsEmbed property)
density_matrix_in (asiembedding.atoms_embedding_asi.AtomsEmbed property)
(asiembedding.AtomsEmbed property)
dm_saving_callback() (in module asiembedding.atoms_embedding_asi)
E
EmbeddingBase (class in asiembedding.embedding)
extract_results() (asiembedding.atoms_embedding_asi.AtomsEmbed method)
(asiembedding.AtomsEmbed method)
F
fock_embedding_matrix (asiembedding.atoms_embedding_asi.AtomsEmbed property)
(asiembedding.AtomsEmbed property)
full_basis_atoms (asiembedding.basis_info.Basis_info property)
full_mat_to_truncated() (asiembedding.atoms_embedding_asi.AtomsEmbed method)
(asiembedding.AtomsEmbed method)
full_natoms (asiembedding.basis_info.Basis_info property)
full_nbasis (asiembedding.basis_info.Basis_info property)
H
ham_saving_callback() (in module asiembedding.atoms_embedding_asi)
hamiltonian_electrostatic (asiembedding.atoms_embedding_asi.AtomsEmbed property)
(asiembedding.AtomsEmbed property)
hamiltonian_kinetic (asiembedding.atoms_embedding_asi.AtomsEmbed property)
(asiembedding.AtomsEmbed property)
hamiltonian_total (asiembedding.atoms_embedding_asi.AtomsEmbed property)
(asiembedding.AtomsEmbed property)
I
initial_embed_mask (asiembedding.atoms_embedding_asi.AtomsEmbed attribute)
(asiembedding.AtomsEmbed attribute)
M
module
asiembedding
asiembedding.atoms_embedding_asi
asiembedding.basis_info
asiembedding.embedding
asiembedding.parallel_utils
mpi_bcast_integer() (in module asiembedding.parallel_utils)
mpi_bcast_matrix_storage() (in module asiembedding.parallel_utils)
N
n_basis (asiembedding.atoms_embedding_asi.AtomsEmbed property)
(asiembedding.AtomsEmbed property)
nlayers (asiembedding.embedding.EmbeddingBase property)
O
overlap (asiembedding.atoms_embedding_asi.AtomsEmbed property)
(asiembedding.AtomsEmbed property)
P
ProjectionEmbedding (class in asiembedding)
(class in asiembedding.embedding)
R
reorder_atoms_from_embed_mask() (asiembedding.atoms_embedding_asi.AtomsEmbed method)
(asiembedding.AtomsEmbed method)
root_print() (in module asiembedding.parallel_utils)
run() (asiembedding.atoms_embedding_asi.AtomsEmbed method)
(asiembedding.AtomsEmbed method)
(asiembedding.embedding.EmbeddingBase method)
(asiembedding.embedding.ProjectionEmbedding method)
(asiembedding.ProjectionEmbedding method)
S
scf_methods (asiembedding.embedding.EmbeddingBase property)
select_atoms_basis_truncation() (asiembedding.embedding.EmbeddingBase method)
set_basis_atom_indexes() (asiembedding.basis_info.Basis_info method)
set_layer() (asiembedding.embedding.EmbeddingBase method)
set_truncation_defaults() (asiembedding.embedding.EmbeddingBase method)
T
trunc_basis_atoms (asiembedding.basis_info.Basis_info property)
trunc_natoms (asiembedding.basis_info.Basis_info property)
trunc_nbasis (asiembedding.basis_info.Basis_info property)
truncate (asiembedding.atoms_embedding_asi.AtomsEmbed property)
(asiembedding.AtomsEmbed property)
truncated_mat_to_full() (asiembedding.atoms_embedding_asi.AtomsEmbed method)
(asiembedding.AtomsEmbed method)