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QuAcK/input/options

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# HF: maxSCF thresh DIIS n_diis guess_type ortho_type
2020-09-28 22:24:02 +02:00
64 0.0000001 T 5 1 1
2019-03-13 16:15:53 +01:00
# MP:
2019-03-16 22:40:54 +01:00
# CC: maxSCF thresh DIIS n_diis
2020-03-22 23:01:36 +01:00
64 0.0000001 T 5
2020-09-22 23:46:33 +02:00
# spin: singlet triplet spin_conserved spin_flip TDA
2020-09-28 22:24:02 +02:00
T T T F F
2020-06-18 08:47:51 +02:00
# GF: maxSCF thresh DIIS n_diis lin eta renorm
2020-09-18 13:52:35 +02:00
256 0.00001 T 5 T 0.0 3
2020-06-17 22:10:08 +02:00
# GW/GT: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0
2020-09-24 22:50:56 +02:00
256 0.00001 T 5 T 0.0 F F F F F
2020-01-16 21:39:00 +01:00
# ACFDT: AC Kx XBS
2020-09-24 22:50:56 +02:00
F F T
2020-06-15 23:04:07 +02:00
# BSE: BSE dBSE dTDA evDyn
F T T F
2019-02-07 22:49:12 +01:00
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T