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FEATURES.md

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  • Coupled cluster calculations using a wide range of ansatzes, as summarised below
  • Lambda equation solver
  • Equation-of-motion solver
  • Density matrices
  • Frozen and active space constraints
  • Brueckner orbital calculations
  • Frozen natural orbital calculations
  • Single- and mixed-precision calculations

The following table summarises the available methods and routines for the ansatz currently treated by code generation, in the three spin cases:

Ansatz E T Λ IP EA EE DM1 DM2 BDM
MP2 RUG - - RUG RUG G RUG RUG -
MP3 RUG -
CCD RUG RUG RUG RUG RUG G RUG RUG -
CCSD RUG RUG RUG RUG RUG G RUG RUG -
CCSDT RUG RUG RUG RUG RUG -
CCSDTQ g g -
CCSD(T) RuG RuG -
CCSDt RG RG -
CCSDt' RUG RUG -
CC2 RUG RUG RUG RUG RUG G RUG RUG -
CC3 RUG RUG -
QCISD RUG RUG -
DCD RU RU -
DCSD RU RU -
DF-CCD RU RU RU RU RU RU RU -
DF-CCSD RU RU RU RU RU RU RU -
DF-CC2 RU RU RU RU RU RU RU -
DF-QCISD RU RU -
DF-DCD RU RU -
DF-DCSD RU RU -
CCSD-S-1-1 RUG RUG RUG RUG RUG RUG
CCSD-SD-1-1 RUG RUG RUG RUG RUG RUG
CCSD-SD-1-2 RUG RUG RUG RUG RUG RUG
  • R, U, G indicate availability of restricted, unrestricted, and generalised codes.
  • Capital letters (R rather than r) indicates that the expressions are optimised for contraction order and subexpression elimination.
  • DF in the ansatz name indicates methods specialised for density-fitted integrals.
  • E is the correlation energy.
  • T, Λ are the excitation and de-excitation amplitude availabilities, respectively, the former allowing the coupled cluster solver and the latter allowing the lambda solver.
  • IP, EA, EE indicate availability of the corresponding equation of motion (EOM) functionalities.
  • DM1, DM2 indicate availability of the one- and two-particle reduced density matrices.
  • BDM availability includes the single boson density matrix, bosonic one-particle reduced density matrix, and the electron-boson coupling reduced density matrix.