4
1
mirror of https://github.com/pfloos/quack synced 2024-12-23 12:56:38 +01:00
quack/input/options

21 lines
883 B
Plaintext

# HF: maxSCF thresh DIIS n_diis guess_type ortho_type mix_guess level_shift stability
256 0.0000001 T 5 2 1 T 0.0 F
# MP:
# CC: maxSCF thresh DIIS n_diis
64 0.00001 T 5
# spin: TDA singlet triplet spin_conserved spin_flip
F T T T T
# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
256 0.00001 T 5 T 0.0 3 F
# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg
256 0.00001 T 5 T 0.0 F F F F F F
# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
256 0.00001 T 5 T 0.0 F F
# ACFDT: AC Kx XBS
F F T
# BSE: BSE dBSE dTDA evDyn
F F T F
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T