Index

B

block_householder_transformation() (in module quantnbody.fermionic.tools) brute_force_orbital_optimization() (in module quantnbody.fermionic.tools) build_1rdm() (in module quantnbody.bosonic.tools) build_1rdm_alpha() (in module quantnbody.fermionic.tools) build_1rdm_and_2rdm_spin_free() (in module quantnbody.fermionic.tools) build_1rdm_beta() (in module quantnbody.fermionic.tools) build_1rdm_spin_free() (in module quantnbody.fermionic.tools) build_2rdm() (in module quantnbody.bosonic.tools) build_2rdm_fh_dipolar_interactions() (in module quantnbody.fermionic.tools) build_2rdm_fh_on_site_repulsion() (in module quantnbody.fermionic.tools) build_2rdm_spin_free() (in module quantnbody.fermionic.tools) build_boson_anihilation_operator_b() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_bosonic_1rdm() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_bosonic_anihilation_rdm() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_E_and_e_operators() (in module quantnbody.fermionic.tools) (in module quantnbody.hybrid_fermionic_bosonic.tools) build_fermion_operator_a_dagger_a() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_fermionic_1rdm_alpha() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_fermionic_1rdm_and_2rdm_spin_free() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_fermionic_1rdm_beta() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_fermionic_1rdm_spin_free() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_fermionic_2rdm_fh_dipolar_interactions() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_fermionic_2rdm_fh_on_site_repulsion() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_fermionic_2rdm_spin_free() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_fermionic_hybrid_1rdm_alpha_beta() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_fermionic_transition_1rdm_alpha() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_fermionic_transition_1rdm_beta() (in module quantnbody.hybrid_fermionic_bosonic.tools)

build_fermionic_transition_1rdm_spin_free() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_fermionic_transition_2rdm_spin_free() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_full_mo_1rdm_and_2rdm_for_AS() (in module quantnbody.fermionic.tools) build_generalized_fock_matrix() (in module quantnbody.fermionic.tools) build_generalized_fock_matrix_active_space_adapted() (in module quantnbody.fermionic.tools) build_hamiltonian_bose_hubbard() (in module quantnbody.bosonic.tools) build_hamiltonian_fermi_hubbard() (in module quantnbody.fermionic.tools) build_hamiltonian_hubbard_holstein() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_hamiltonian_hubbard_QED() (in module quantnbody.hybrid_fermionic_bosonic.tools) build_hamiltonian_quantum_chemistry() (in module quantnbody.fermionic.tools) build_hybrid_1rdm_alpha_beta() (in module quantnbody.fermionic.tools) build_local_s2_sz_splus_operator() (in module quantnbody.fermionic.tools) build_mo_gradient() (in module quantnbody.fermionic.tools) build_nbody_basis() (in module quantnbody.bosonic.tools) (in module quantnbody.fermionic.tools) (in module quantnbody.hybrid_fermionic_bosonic.tools) build_operator_a_dagger_a() (in module quantnbody.bosonic.tools) (in module quantnbody.fermionic.tools) build_projector_active_space() (in module quantnbody.fermionic.tools) build_s2_sz_splus_operator() (in module quantnbody.fermionic.tools) (in module quantnbody.hybrid_fermionic_bosonic.tools) build_sAsB_coupling() (in module quantnbody.fermionic.tools) build_spin_subspaces() (in module quantnbody.fermionic.tools) build_transition_1rdm_alpha() (in module quantnbody.fermionic.tools) build_transition_1rdm_beta() (in module quantnbody.fermionic.tools) build_transition_1rdm_spin_free() (in module quantnbody.fermionic.tools) build_transition_2rdm_spin_free() (in module quantnbody.fermionic.tools)

E

energy_cost_function_orbital_optimization() (in module quantnbody.fermionic.tools)

F

fh_get_active_space_integrals() (in module quantnbody.fermionic.tools)

fh_get_active_space_integrals_with_V() (in module quantnbody.fermionic.tools)

G

generate_h4_geometry() (in module quantnbody.fermionic.tools) generate_h_chain_geometry() (in module quantnbody.fermionic.tools)

generate_h_ring_geometry() (in module quantnbody.fermionic.tools) get_info_from_psi4() (in module quantnbody.fermionic.tools)

H

householder_transformation() (in module quantnbody.fermionic.tools)

M

my_state() (in module quantnbody.bosonic.tools) (in module quantnbody.fermionic.tools) (in module quantnbody.hybrid_fermionic_bosonic.tools)

O

orbital_optimisation_newtonraphson() (in module quantnbody.fermionic.tools)

orbital_optimisation_newtonraphson_no_active_space() (in module quantnbody.fermionic.tools)

P

prepare_vector_k_orbital_rotation_with_active_space() (in module quantnbody.fermionic.tools)

Q

qc_get_active_space_integrals() (in module quantnbody.fermionic.tools)

S

sa_build_mo_hessian_and_gradient() (in module quantnbody.fermionic.tools)

scalar_product_different_MO_basis() (in module quantnbody.fermionic.tools) scalar_product_different_MO_basis_with_frozen_orbitals() (in module quantnbody.fermionic.tools)

T

transform_1_2_body_tensors_in_new_basis() (in module quantnbody.bosonic.tools) (in module quantnbody.fermionic.tools) (in module quantnbody.hybrid_fermionic_bosonic.tools)

transform_psi_MO_basis1_in_MO_basis2() (in module quantnbody.fermionic.tools) transform_vec_to_skewmatrix() (in module quantnbody.fermionic.tools) transform_vec_to_skewmatrix_with_active_space() (in module quantnbody.fermionic.tools)

V

visualize_wft() (in module quantnbody.bosonic.tools) (in module quantnbody.fermionic.tools) (in module quantnbody.hybrid_fermionic_bosonic.tools)

W

weight_det() (in module quantnbody.fermionic.tools)