Method catalogue

Source revision 3db06be627eb1ca3c5d20c7428aa74380dfa705a

R, U, G, and B denote the restricted, unrestricted, generalized, and Bogoliubov drivers. yes marks an active implementation, path a dedicated branch, diag a diagonal approximation, and — an unavailable path. Availability describes driver coverage. Numerical validation is documented in Validation and documentation.

For response calculations enabled through input/options, see the BSE parent-method and channel table.

Mean-field references

Read the Mean-field references guide.

Method or flag R U G B Scope Source
RHF yes — — — Canonical restricted reference src/QuAcK/RQuAcK.f90
UHF — yes — — Unrestricted reference src/QuAcK/UQuAcK.f90
GHF — — yes — Generalized reference src/QuAcK/GQuAcK.f90
ROHF R path — — — Dedicated SCF solver. Check each post-HF method separately src/QuAcK/RQuAcK.f90
HFB — — — B path Restricted Hartree–Fock–Bogoliubov src/QuAcK/BQuAcK.f90
cRHF R path — — — Complex orbitals use dedicated post-HF branches src/QuAcK/RQuAcK.f90
cUHF — U path — — Complex orbitals use dedicated post-HF branches src/QuAcK/UQuAcK.f90
eRHF R path — — — Ensemble RHF inside the restricted driver. Select a restricted reference to enter this driver src/QuAcK/RQuAcK.f90
scGHF — — — B path Branch inside the B driver. See the driver-selection conditions src/QuAcK/BQuAcK.f90

Perturbation theory and coupled cluster

Read the Perturbation theory and coupled cluster guide.

Method or flag R U G B Scope Source
MP2 yes yes yes B path Second-order energy src/MP
MP3 yes — yes — Third-order energy src/MP
CCD yes — yes — Doubles src/CC
pCCD yes — — — Pair doubles src/CC
DCD yes — — — Distinguishable cluster doubles src/CC
CCSD yes — yes — Singles and doubles src/CC
CCSD(T) yes — yes — Perturbative triples src/CC
drCCD yes — yes — Ring and ladder variants src/CC
rCCD yes — yes — Ring and ladder variants src/CC
crCCD yes — yes — Ring and ladder variants src/CC
lCCD yes — yes — Ring and ladder variants src/CC

Configuration interaction

Read the Configuration interaction guide.

Method or flag R U G B Scope Source
CIS yes yes — — Neutral excitations src/CI
CIS(D) yes — — — Enable CIS as well src/CI/RCI.f90
CID yes — — — Neutral excitations src/CI
CISD yes — — — Neutral excitations src/CI

RPA and orbital optimization

Read the RPA and orbital optimization guide.

Method or flag R U G B Scope Source
phRPA yes yes yes B path Particle–hole response src/RPA
phRPAx yes yes yes — Particle–hole response src/RPA
crRPA yes — yes — Crossed-ring RPA src/RPA
ppRPA yes yes yes — Particle–particle response src/RPA
BRPA — — — B path Bogoliubov RPA src/QuAcK/BQuAcK.f90
OORPA yes — yes — Orbital-optimized workflow src/QuAcK

GF2 and GF3

Read the GF2 and GF3 guide.

Method or flag R U G B Scope Source
G0F2 yes yes yes — Single-shot and eigenvalue-self-consistent GF2 src/GF
evGF2 yes yes yes — Single-shot and eigenvalue-self-consistent GF2 src/GF
qsGF2 yes yes — — The generalized solver call is inactive src/GF/GGF.f90
G0F3 yes — yes — Third-order self-energy variants src/GF
psdG0F3 yes — yes — Third-order self-energy variants src/GF
evGF3 yes — — — Eigenvalue-self-consistent GF3 src/GF
scGF2 yes — — B path Bogoliubov variant also dispatched in B src/QuAcK

GW

Read the GW guide.

Method or flag R U G B Scope Source
G0W0 yes yes yes — BSE support depends on the parent method and channel src/GW
evGW yes yes yes — BSE support depends on the parent method and channel src/GW
qsGW yes yes yes — BSE support depends on the parent method and channel src/GW
scGW yes — — B path Bogoliubov variant also dispatched in B src/QuAcK

T-matrix

Read the T-matrix guide.

Method or flag R U G B Scope Source
G0T0pp yes yes yes — Single-shot particle–particle T-matrix src/GT
evGTpp yes yes — — Particle–particle T-matrix with self-consistency src/GT
qsGTpp yes yes — — Particle–particle T-matrix with self-consistency src/GT
ufG0T0pp yes — — — Upfolded particle–particle T-matrix src/GT
G0T0eh yes — yes — Single-shot electron–hole T-matrix src/GT
evGTeh yes — — — Electron–hole T-matrix with self-consistency src/GT
qsGTeh yes — — — Electron–hole T-matrix with self-consistency src/GT

Parquet

Read the Parquet guide.

Method or flag R U G B Scope Source
evParquet yes — yes — See method-specific options for the one- and two-body iterations src/Parquet
qsParquet yes — yes — See method-specific options for the one- and two-body iterations src/Parquet
GWParquet yes — — — Standard canonical RHF driver src/Parquet/R_GW_Parquet.f90

ADC and vertex corrections

Read the ADC and vertex corrections guide.

Method or flag R U G B Scope Source
IPEA-ADC2 yes — yes — Dyson implementations. Check alternate formulations separately src/ADC
IPEA-ADC3 yes — yes — Dyson implementations. Check alternate formulations separately src/ADC
SOSEX yes — — — Generalized branches are inactive src/ADC
2SOSEX yes — — — Generalized branches are inactive src/ADC
G3W2 yes — yes — Frequency-dependent vertex corrections src/ADC
psdG3W2 yes — yes — Frequency-dependent vertex corrections src/ADC
ADC-GW yes — — — ADC representations src/ADC
ADC(3x)-G3W2 yes — — — ADC representations src/ADC
ADC-G3W2 yes — — — ADC representations src/ADC
ADC-2SOSEX yes — diag — GHF calls the diagonal Dyson implementation only src/ADC/G_ADC.f90
ADC(3)-G3W2 yes — diag — GHF calls the diagonal Dyson implementation only src/ADC/G_ADC.f90

Experimental Faddeev

Read the Experimental Faddeev guide.

Method or flag R U G B Scope Source
FTDA yes — — — Standalone flags require standard canonical RHF src/Faddeev/R_Faddeev.f90
FRPA yes — — — Standalone flags require standard canonical RHF src/Faddeev/R_Faddeev.f90

Test and inactive flags

Method or flag R U G B Scope Source
FCI — — — — Input slot with no active solver src/CI
Rtest test test test — Each test flag selects its corresponding reference tests
Utest test test test — Each test flag selects its corresponding reference tests
Gtest test test test — Each test flag selects its corresponding reference tests