Interface to adcc by M. F. Herbst and M. Scheurer¶
Code author: Michael F. Herbst
Section author: Michael F. Herbst
Module: Keywords, PSI Variables
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
- To remove a conda installation,
conda remove adcc
.
Source
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
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
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