mirror of
https://github.com/pfloos/quack
synced 2024-06-02 03:15:31 +02:00
19 lines
737 B
Plaintext
19 lines
737 B
Plaintext
# HF: maxSCF thresh DIIS n_diis guess_type ortho_type
|
|
64 0.00001 T 5 1 1
|
|
# MP:
|
|
|
|
# CC: maxSCF thresh DIIS n_diis
|
|
64 0.0000001 T 5
|
|
# spin: singlet triplet spin_conserved spin_flip TDA
|
|
T T T F F
|
|
# GF: maxSCF thresh DIIS n_diis lin eta renorm
|
|
256 0.00001 T 5 T 0.0 3
|
|
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
|
|
256 0.00001 T 5 T 0.0 F F F F F
|
|
# ACFDT: AC Kx XBS
|
|
F F T
|
|
# BSE: BSE dBSE dTDA evDyn
|
|
T T T F
|
|
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
|
|
1000000 100000 10 0.3 10000 1234 T
|