quack/input/dft

# Restricted or unrestricted KS calculation
  GOK-RKS
# exchange rung:
# Hartree      = 0
# LDA          = 1: RS51,RMFL20,RGIC
# GGA          = 2: RB88
# Hybrid       = 4
# Hartree-Fock = 666
  2 RB88
# correlation rung: 
# Hartree      = 0
# LDA          = 1: RVWN5,RMFL20
# GGA          = 2: 
# Hybrid       = 4: 
# Hartree-Fock = 666
  1 RVWN5
# quadrature grid SG-n
  1
# Number of states in ensemble (nEns)
  2
# Ensemble weights: wEns(1),...,wEns(nEns-1)
  0.0
# GOK-DFT: maxSCF thresh   DIIS n_diis guess_type ortho_type
           32    0.00001   T     5      1          1
starting modifying code for clotilde 2020-03-15 08:23:01 +01:00			`# Restricted or unrestricted KS calculation`
individual energies fixed at fucking last 2020-04-01 22:59:52 +02:00			`GOK-RKS`
lda centered 2020-03-29 18:34:09 +02:00			`# exchange rung:`
DD eLDA 2020-03-17 11:29:20 +01:00			`# Hartree = 0`
GIC functional 2020-04-06 19:40:42 +02:00			`# LDA = 1: RS51,RMFL20,RGIC`
starting implementing B88 2020-03-28 22:52:45 +01:00			`# GGA = 2: RB88`
lda centered 2020-03-29 18:34:09 +02:00			`# Hybrid = 4`
DD eLDA 2020-03-17 11:29:20 +01:00			`# Hartree-Fock = 666`
B88 for ensemble starting implementation 2020-04-06 22:27:13 +02:00			`2 RB88`
DD eLDA 2020-03-17 11:29:20 +01:00			`# correlation rung:`
			`# Hartree = 0`
moved Cx in parameters 2020-03-18 16:06:29 +01:00			`# LDA = 1: RVWN5,RMFL20`
			`# GGA = 2:`
			`# Hybrid = 4:`
DD eLDA 2020-03-17 11:29:20 +01:00			`# Hartree-Fock = 666`
B88 for ensemble starting implementation 2020-04-06 22:27:13 +02:00			`1 RVWN5`
dft 2019-03-17 15:38:39 +01:00			`# quadrature grid SG-n`
fix bug in LDA shift 2020-03-31 22:15:45 +02:00			`1`
dft 2019-03-17 15:38:39 +01:00			`# Number of states in ensemble (nEns)`
R and U density matrices 2020-03-15 14:33:53 +01:00			`2`
dft 2019-03-17 15:38:39 +01:00			`# Ensemble weights: wEns(1),...,wEns(nEns-1)`
individual energies for HF 2020-04-02 09:53:36 +02:00			`0.0`
DD eLDA 2020-03-17 11:29:20 +01:00			`# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type`
shuffle SCF 2020-03-30 17:50:07 +02:00			`32 0.00001 T 5 1 1`