Interface to adcc by M. F. Herbst and M. Scheurer¶

Code author: Michael F. Herbst

Section author: Michael F. Herbst

PSI4 contains code to interface to the adcc python module developed by M. F. Herbst et. al.. No additional licence or configuration is required to use adcc. The module serves as the backend for most algebraic-diagrammatic construction methods for correlated excited states in PSI4. For more details on ADC methods, see ADC: Ab Initio Polarization Propagator.

Installation¶

For up to date information and more details, see the adcc installation documentation.

Binary

adcc is available as a conda package for Linux and macOS and on pypi.

To remove a conda installation, conda remove adcc.

Source

If using PSI4 built from source and you want adcc installed as well, enable it as a feature with ENABLE_adcc, and let the build system fetch and install it.

Keywords for adcc¶

CUTOFF_AMPS_PRINT ¶

Tolerance for extracted or printed amplitudes. This option is only available for the adcc backend.

Type: double

Default: 0.01

KIND ¶

The kind of states to compute.

Type: string

Possible Values: SINGLET, TRIPLET, SPIN_FLIP, ANY

Default: SINGLET

MAX_NUM_VECS ¶

Maximum number of subspace vectors. A negative value uses * the adcc default (roughly between 20 and 5 * N_GUESSES). This option is only available for the adcc backend.

Type: integer

Default: -1

MAXITER ¶

Maximum number of iterations

Type: integer

Default: 50

NUM_CORE_ORBITALS ¶

Number of orbitals to place in the core. This option is only available for the adcc backend.

Type: integer

Default: 0

NUM_GUESSES ¶

Number of guess vectors to generate and use. Negative values keep * the adcc default (currently 2 * ROOTS_PER_IRREP). This option is only available for the adcc backend.

Type: integer

Default: -1

R_CONVERGENCE ¶

Convergence threshold for ADC matrix diagonalisation. Negative values keep the * adcc default (1e-6)

Type: conv double

Default: -1

REFERENCE ¶

Reference wavefunction type

Type: string

Possible Values: RHF, UHF

Default: RHF

ROOTS_PER_IRREP ¶

The number of poles / excited states to obtain per irrep vector

Type: array

Default: No Default

How to configure adcc for building Psi4¶

Role and Dependencies

Role — In PSI4, adcc provides additional quantum-chemical methods (a wide range of ADC methods). In turn adcc can use PSI4 as the backend for self-consistent field calculations and required integrals.
Downstream Dependencies — PSI4 (\(\Leftarrow\) optional) adcc
Upstream Dependencies — adcc (\(\Leftarrow\) optional) PSI4

CMake Variables

ENABLE_adcc — CMake variable toggling whether Psi4 automatically installs adcc

Examples

Build and install adcc if needed

>>> cmake -DENABLE_adcc=ON

Build without adcc

>>> cmake