mirror of
https://github.com/pfloos/quack
synced 2025-05-06 07:05:33 +02:00
removed tmp files from git index
This commit is contained in:
parent
3abd38978b
commit
53eb2cdd5d
@ -1,63 +0,0 @@
|
|||||||
****
|
|
||||||
C 0
|
|
||||||
S 10 1.00
|
|
||||||
8.236000E+03 5.310000E-04
|
|
||||||
1.235000E+03 4.108000E-03
|
|
||||||
2.808000E+02 2.108700E-02
|
|
||||||
7.927000E+01 8.185300E-02
|
|
||||||
2.559000E+01 2.348170E-01
|
|
||||||
8.997000E+00 4.344010E-01
|
|
||||||
3.319000E+00 3.461290E-01
|
|
||||||
9.059000E-01 3.937800E-02
|
|
||||||
3.643000E-01 -8.983000E-03
|
|
||||||
1.285000E-01 2.385000E-03
|
|
||||||
S 10 1.00
|
|
||||||
8.236000E+03 -1.130000E-04
|
|
||||||
1.235000E+03 -8.780000E-04
|
|
||||||
2.808000E+02 -4.540000E-03
|
|
||||||
7.927000E+01 -1.813300E-02
|
|
||||||
2.559000E+01 -5.576000E-02
|
|
||||||
8.997000E+00 -1.268950E-01
|
|
||||||
3.319000E+00 -1.703520E-01
|
|
||||||
9.059000E-01 1.403820E-01
|
|
||||||
3.643000E-01 5.986840E-01
|
|
||||||
1.285000E-01 3.953890E-01
|
|
||||||
S 1 1.00
|
|
||||||
9.059000E-01 1.000000E+00
|
|
||||||
S 1 1.00
|
|
||||||
1.285000E-01 1.000000E+00
|
|
||||||
P 5 1.00
|
|
||||||
1.871000E+01 1.403100E-02
|
|
||||||
4.133000E+00 8.686600E-02
|
|
||||||
1.200000E+00 2.902160E-01
|
|
||||||
3.827000E-01 5.010080E-01
|
|
||||||
1.209000E-01 3.434060E-01
|
|
||||||
P 1 1.00
|
|
||||||
3.827000E-01 1.000000E+00
|
|
||||||
P 1 1.00
|
|
||||||
1.209000E-01 1.000000E+00
|
|
||||||
D 1 1.00
|
|
||||||
1.097000E+00 1.000000E+00
|
|
||||||
D 1 1.00
|
|
||||||
3.180000E-01 1.000000E+00
|
|
||||||
F 1 1.00
|
|
||||||
7.610000E-01 1.000000E+00
|
|
||||||
****
|
|
||||||
H 0
|
|
||||||
S 5 1.00
|
|
||||||
3.387000E+01 6.068000E-03
|
|
||||||
5.095000E+00 4.530800E-02
|
|
||||||
1.159000E+00 2.028220E-01
|
|
||||||
3.258000E-01 5.039030E-01
|
|
||||||
1.027000E-01 3.834210E-01
|
|
||||||
S 1 1.00
|
|
||||||
3.258000E-01 1.000000E+00
|
|
||||||
S 1 1.00
|
|
||||||
1.027000E-01 1.000000E+00
|
|
||||||
P 1 1.00
|
|
||||||
1.407000E+00 1.000000E+00
|
|
||||||
P 1 1.00
|
|
||||||
3.880000E-01 1.000000E+00
|
|
||||||
D 1 1.00
|
|
||||||
1.057000E+00 1.000000E+00
|
|
||||||
****
|
|
@ -1 +0,0 @@
|
|||||||
0.00000
|
|
@ -1,26 +0,0 @@
|
|||||||
# RHF UHF GHF ROHF HFB cRHF
|
|
||||||
F F F F F F
|
|
||||||
# MP2 MP3
|
|
||||||
F F
|
|
||||||
# CCD pCCD DCD CCSD CCSD(T)
|
|
||||||
F F F F F
|
|
||||||
# drCCD rCCD crCCD lCCD
|
|
||||||
F F F F
|
|
||||||
# CIS CIS(D) CID CISD FCI
|
|
||||||
F F F F F
|
|
||||||
# phRPA phRPAx crRPA ppRPA
|
|
||||||
F F F F
|
|
||||||
# G0F2 evGF2 qsGF2 ufGF2 G0F3 evGF3
|
|
||||||
F F F F F F
|
|
||||||
# G0W0 evGW qsGW ufG0W0 ufGW
|
|
||||||
T F F F F
|
|
||||||
# G0T0pp evGTpp qsGTpp ufG0T0pp
|
|
||||||
F F F F
|
|
||||||
# G0T0eh evGTeh qsGTeh
|
|
||||||
F F F
|
|
||||||
# cG0W0 cG0F2
|
|
||||||
F F
|
|
||||||
# Parquet
|
|
||||||
F
|
|
||||||
# Rtest Utest Gtest
|
|
||||||
F F F
|
|
@ -1,22 +0,0 @@
|
|||||||
# HF: maxSCF thresh DIIS guess mix shift stab search
|
|
||||||
1000 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
|
|
4260
int/CAP.dat
4260
int/CAP.dat
File diff suppressed because it is too large
Load Diff
Loading…
x
Reference in New Issue
Block a user