mirror of
https://github.com/pfloos/quack
synced 2025-04-06 17:01:42 +02:00
23 lines
850 B
Plaintext
23 lines
850 B
Plaintext
# HF: maxSCF thresh DIIS guess mix shift stab search
|
|
256 0.00001 5 1 0.0 0.0 F F
|
|
# MP: reg
|
|
F
|
|
# CC: maxSCF thresh DIIS
|
|
64 0.00001 5
|
|
# LR: TDA singlet triplet
|
|
F T T
|
|
# GF: maxSCF thresh DIIS lin eta renorm reg
|
|
256 0.00001 5 F 0.0 0 F
|
|
# GW: maxSCF thresh DIIS lin eta TDA_W reg
|
|
256 0.00001 5 F 0.0 F F
|
|
# GT: maxSCF thresh DIIS lin eta TDA_T reg
|
|
256 0.00001 5 F 0.0 F F
|
|
# ACFDT: AC Kx XBS
|
|
F F T
|
|
# BSE: phBSE phBSE2 ppBSE dBSE dTDA
|
|
F F F F T
|
|
# HFB: temperature sigma chem_pot_HF restart_HFB
|
|
0.05 1.00 T F
|
|
# Parquet: TDAeh TDApp max_it_1b conv_1b max_it_2b conv_2b DIIS_1b DIIS_2b lin reg
|
|
T T 10 0.00001 10 0.00001 2 2 T 100.0
|