quack/input/dft

# Restricted or unrestricted KS calculation
  GOK-RKS
# exchange rung: Hartree = 0, LDA = 1 (S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666
  666 HF
# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666
  0 HF
# quadrature grid SG-n
  1
# Number of states in ensemble (nEns)
  2
# Ensemble weights: wEns(1),...,wEns(nEns-1)
  0.50000 0.00000
# eKS: maxSCF thresh   DIIS n_diis guess_type ortho_type
       64    0.0000001  T     15      1          1
starting modifying code for clotilde 2020-03-15 08:23:01 +01:00			`# Restricted or unrestricted KS calculation`
R and U density matrices 2020-03-15 14:33:53 +01:00			`GOK-RKS`
dft 2019-03-17 15:38:39 +01:00			`# exchange rung: Hartree = 0, LDA = 1 (S51), GGA = 2(G96,B88), hybrid = 4, Hartree-Fock = 666`
workin on restricted 2020-03-15 16:29:43 +01:00			`666 HF`
dft 2019-03-17 15:38:39 +01:00			`# correlation rung: Hartree = 0, LDA = 1 (W38,VWN5,C16,LF19), GGA = 2(LYP), hybrid = 4(B3LYP), Hartree-Fock = 666`
R and U density matrices 2020-03-15 14:33:53 +01:00			`0 HF`
dft 2019-03-17 15:38:39 +01:00			`# quadrature grid SG-n`
basis correction 2019-07-09 16:17:10 +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)`
R and U density matrices 2020-03-15 14:33:53 +01:00			`0.50000 0.00000`
dft 2019-03-17 15:38:39 +01:00			`# eKS: maxSCF thresh DIIS n_diis guess_type ortho_type`
			`64 0.0000001 T 15 1 1`