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
  1
# Number of states in ensemble (nEns)
4
# occupation numbers
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 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
 
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 
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 
 
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 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 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 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 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)
  1.0 0. 0.0 
# Ncentered ? 
F
# Parameters for CC weight-dependent exchange functional
4
0.60601 -0.0631565 -0.0289751 0.00244785
-1.28842 -0.173117 0.0900511 -0.0118975
0.0 0.0 0.0 0.0
# choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
1
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`
CC functional 2021-11-25 17:45:48 +01:00			`# MGGA = 3:`
			`# Hybrid = 4 HF,B3LYP,PBE`
fix N-centered 2021-12-06 15:27:39 +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:`
CC functional 2021-11-25 17:45:48 +01:00			`# Hybrid = 4: HF,B3LYP,PBE`
eDFT code OK 2021-12-16 21:42:58 +01:00			`1 VWN5`
dft 2019-03-17 15:38:39 +01:00			`# quadrature grid SG-n`
CC modifs 2021-12-06 10:03:28 +01:00			`1`
dft 2019-03-17 15:38:39 +01:00			`# Number of states in ensemble (nEns)`
eDFT code OK 2021-12-16 21:42:58 +01:00			`4`
CC functional 2021-11-25 17:45:48 +01:00			`# occupation numbers`
safety commit 2022-01-06 11:18:07 +01:00			`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 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`
CC modifs 2021-12-06 10:03:28 +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 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`
CC functional 2021-11-25 17:45:48 +01:00
individual energies are working 2021-12-01 10:54:51 +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 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`
eDFT code OK 2021-12-16 21:42:58 +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 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`
safety commit 2022-01-06 11:18:07 +01:00
			`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 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`
eDFT code OK 2021-12-16 21:42:58 +01:00			`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 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
CC functional 2021-11-25 17:45:48 +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 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 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)`
safety commit 2022-01-06 11:18:07 +01:00			`1.0 0. 0.0`
CC functional 2021-11-25 17:45:48 +01:00			`# Ncentered ?`
safety commit 2022-01-06 11:18:07 +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`
CC functional 2021-11-25 17:45:48 +01:00			`4`
safety commit 2022-01-06 11:18:07 +01:00			`0.60601 -0.0631565 -0.0289751 0.00244785`
eDFT code OK 2021-12-16 21:42:58 +01:00			`-1.28842 -0.173117 0.0900511 -0.0118975`
CC functional 2021-11-25 17:45:48 +01:00			`0.0 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`
safety commit 2022-01-06 11:18:07 +01:00			`1`