QuAcK/input/dft

# Restricted or unrestricted KS calculation
  eDFT-UKS
# exchange rung:
# Hartree      = 0: H
# LDA          = 1: S51,CC-S51
# GGA          = 2: B88,G96,PBE
# MGGA         = 3: 
# Hybrid       = 4: HF,B3LYP,PBE
  1 S51
# correlation rung: 
# Hartree      = 0: H
# LDA          = 1: PW92,VWN3,VWN5,eVWN5
# GGA          = 2: LYP,PBE
# MGGA         = 3:
# Hybrid       = 4: HF,B3LYP,PBE
 1 VWN5
# quadrature grid SG-n
  0
# Number of states in ensemble (nEns)
  2
# occupation numbers 
 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 
 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0

 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 
 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
# Ensemble weights: wEns(1),...,wEns(nEns-1)
 0.95 0.00 0.00
# N-centered?
 F   
# Parameters for CC weight-dependent exchange functional
3
0.0 0.0 0.0
# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
2
starting modifying code for clotilde 2020-03-15 08:23:01 +01:00			`# Restricted or unrestricted KS calculation`
fix bug in URPA 2021-04-01 22:04:23 +02:00			`eDFT-UKS`
lda centered 2020-03-29 18:34:09 +02:00			`# exchange rung:`
B3LYP works 2021-02-14 21:54:10 +01:00			`# Hartree = 0: H`
OK for PBE and G96 exchange 2021-02-12 10:41:01 +01:00			`# LDA = 1: S51,CC-S51`
			`# GGA = 2: B88,G96,PBE`
B3LYP works 2021-02-14 21:54:10 +01:00			`# MGGA = 3:`
bug in UG0F2 2021-10-08 15:18:21 +02:00			`# Hybrid = 4: HF,B3LYP,PBE`
curvature corrected functional revisited 2021-11-24 10:25:48 +01:00			`1 S51`
DD eLDA 2020-03-17 11:29:20 +01:00			`# correlation rung:`
OK with GGA exchange functionals 2021-02-12 16:47:40 +01:00			`# Hartree = 0: H`
potental PW92 2021-02-25 15:02:16 +01:00			`# LDA = 1: PW92,VWN3,VWN5,eVWN5`
OK with GGA exchange functionals 2021-02-12 16:47:40 +01:00			`# GGA = 2: LYP,PBE`
B3LYP works 2021-02-14 21:54:10 +01:00			`# MGGA = 3:`
bug in UG0F2 2021-10-08 15:18:21 +02:00			`# Hybrid = 4: HF,B3LYP,PBE`
curvature corrected functional revisited 2021-11-24 10:25:48 +01:00			`1 VWN5`
dft 2019-03-17 15:38:39 +01:00			`# quadrature grid SG-n`
4-state eDFT 2021-10-25 12:20:25 +02:00			`0`
dft 2019-03-17 15:38:39 +01:00			`# Number of states in ensemble (nEns)`
curvature corrected functional revisited 2021-11-24 10:25:48 +01:00			`2`
PBE exchange 2021-02-11 22:32:48 +01:00			`# occupation numbers`
fix problem with threshold 2021-11-02 11:07:34 +01:00			`1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0`
			`1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0`
scaling of N-centered 2020-09-29 09:43:01 +02:00
debug qsGF2/qsUGF2 2021-03-23 19:50:46 +01:00			`1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0`
fix problem with threshold 2021-11-02 11:07:34 +01:00			`0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0`
new version of SOSEX (need serious debugging) 2021-10-22 21:10:31 +02:00
			`1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0`
fix problem with threshold 2021-11-02 11:07:34 +01:00			`1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0`
fix bug in individual energies for VWN 2021-11-01 21:51:02 +01:00
HF individual energy working 2021-11-08 09:55:39 +01:00			`0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0`
fix problem with threshold 2021-11-02 11:07:34 +01:00			`1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0`
dft 2019-03-17 15:38:39 +01:00			`# Ensemble weights: wEns(1),...,wEns(nEns-1)`
curvature corrected functional revisited 2021-11-24 10:25:48 +01:00			`0.95 0.00 0.00`
scaling N-centered 2020-09-29 11:47:18 +02:00			`# N-centered?`
fix problem with threshold 2021-11-02 11:07:34 +01:00			`F`
starting modifying code for parameters of CC functional 2020-07-02 15:40:30 +02:00			`# Parameters for CC weight-dependent exchange functional`
curvature corrected functional revisited 2021-11-24 10:25:48 +01:00			`3`
fix eDFT for fractional spin 2021-01-26 21:28:05 +01:00			`0.0 0.0 0.0`
added choice of exchange coefficient and choice of N-centered in the input file 2020-08-02 13:09:30 +02:00			`# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2`
			`2`