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

Code author: Michael F. Herbst

Section author: Michael F. Herbst

Module: Keywords, PSI Variables

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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 :req:`sec:adc`.

Installation

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

Binary

  • https://anaconda.org/adcc/adcc/badges/version.svg
  • https://img.shields.io/pypi/v/adcc

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

  • To remove a conda installation, conda remove adcc.

Source

  • https://img.shields.io/github/tag-date/adc-connect/adcc.svg?maxAge=2592000

  • 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)

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

  1. Build and install adcc if needed
>>> cmake -DENABLE_adcc=ON
  1. Build without adcc
>>> cmake