libadcc: Python bindings for adccore

The libadcc Python module contains the python bindings of adccore: C++ core library. They are generated directly from the C++ source code using pybind11 and the sources contained in the extension subfolder of the adcc github repository.

It is not recommended to call these functions directly, but instead resort to the higher-level functionality from adcc. See the adcc reference for details.

libadcc Module


add(arg0, arg1, arg2)
amplitude_vector_enforce_spin_kind(arg0, …) Apply the spin symmetrisation required to make the doubles and higher parts of an amplitude vector consist of components for a particular spin kind only.
compute_gs2state_optdm(arg0, arg1, arg2, arg3)
compute_modified_transition_moments(arg0, …)
compute_state2state_optdm(arg0, arg1, arg2, …)
compute_state_diffdm(arg0, arg1, arg2, arg3)
contract(arg0, arg1, arg2)
contract_to(arg0, arg1, arg2, arg3)
divide(arg0, arg1, arg2)
get_n_threads() Get the number of running worker threads used by adcc.
get_n_threads_total() Get the total number of threads (running and sleeping) used by adcc.
guess_symmetries(arg0, arg1) Return a list of symmetry objects in order to construct the singles / doubles part of the AmplitudeVector.
guess_zero(arg0, arg1) Return an AmplitudeVector object filled with zeros, but where the symmetry has been properly set up to meet the requirements of the AdcGuessKind object
guesses_from_diagonal(arg0, arg1, arg2, …) Obtain guesses by inspecting a block of the diagonal of the passed ADC matrix.
make_symmetry_eri(arg0, arg1) Return the Symmetry object like it would be set up for the passed subspace of the electron-repulsion tensor.
make_symmetry_operator(arg0, arg1, arg2, arg3) Return the Symmetry object for an orbital subspace block of a one-particle operator
make_symmetry_operator_basis(arg0, arg1, arg2) Return the symmetry object for an operator in the AO basis.
make_symmetry_orbital_coefficients(arg0, …) Return the Symmetry object like it would be set up for the passed subspace of the orbital coefficients tensor.
make_symmetry_orbital_energies(arg0, arg1) Return the Symmetry object like it would be set up for the passed subspace of the orbital energies tensor.
multiply(arg0, arg1, arg2)
set_n_threads(arg0) Set the number of running worker threads used by adcc
set_n_threads_total(arg0) Set the total number of threads (running and sleeping) used by adcc.
subtract(arg0, arg1, arg2)


AdcGuessKind Class which collects information about the kind of guess vectors to be constructed.
AdcIntermediates Class holding the computed ADC intermediates.
AdcMatrix Class representing the AdcMatrix in various variants.
AdcMemory Class controlling the memory allocations for adcc ADC calculations.
AmplitudeVector Class representing an AmplitudeVector.
CachingPolicy_i Should a particular tensor given by a label, its space string and the string of the spaces involved in the most expensive contraction be stored.
HartreeFockProvider Abstract class defining the interface for passing data from the host program to adcc.
HartreeFockSolution_i Interface class representing the data expected in adcc from an interfacing HF / SCF program.
LazyMp Class representing information about the Mo/ller-Plesset results from ADCman.
MoIndexTranslation Helper object to extract information from indices into orbitals subspaces and to map them between different indexing conventions (full MO space, MO subspaces, indexing convention in the HF Provider / SCF host program, …
MoSpaces Class setting up the molecular orbital index spaces and subspaces and exposing information about them.
OneParticleOperator Class representing a one-particle operator.
ReferenceState Class representing information about the reference state for adcc.
Symmetry Container for Tensor symmetry information
Tensor Class representing the Tensor objects used for computations in adcc

Class Inheritance Diagram

Inheritance diagram of libadcc.AdcGuessKind, libadcc.AdcIntermediates, libadcc.AdcMatrix, libadcc.AdcMemory, libadcc.AmplitudeVector, libadcc.CachingPolicy_i, libadcc.HartreeFockProvider, libadcc.HartreeFockSolution_i, libadcc.LazyMp, libadcc.MoIndexTranslation, libadcc.MoSpaces, libadcc.OneParticleOperator, libadcc.ReferenceState, libadcc.Symmetry, libadcc.Tensor