quack/input/dft

# Restricted or unrestricted KS calculation
  LIM-RKS
# exchange rung: 
# Hartree      = 0
# LDA          = 1: RS51,RMFL20
# GGA          = 2: 
# Hybrid       = 4 
# Hartree-Fock = 666
  1 RS51
# correlation rung: 
# Hartree      = 0
# LDA          = 1: RVWN5,RMFL20
# GGA          = 2: 
# Hybrid       = 4: 
# Hartree-Fock = 666
  1 RMFL20
# quadrature grid SG-n
  1
# Number of states in ensemble (nEns)
  2
# Ensemble weights: wEns(1),...,wEns(nEns-1)
  0.50000 0.00000
# GOK-DFT: maxSCF thresh   DIIS n_diis guess_type ortho_type
           32    0.0000001  T    5      1          1
starting modifying code for clotilde 2020-03-15 08:23:01 +01:00			`# Restricted or unrestricted KS calculation`
LIM 2020-03-18 11:10:21 +01:00			`LIM-RKS`
DD eLDA 2020-03-17 11:29:20 +01:00			`# exchange rung:`
			`# Hartree = 0`
moved Cx in parameters 2020-03-18 16:06:29 +01:00			`# LDA = 1: RS51,RMFL20`
			`# GGA = 2:`
DD eLDA 2020-03-17 11:29:20 +01:00			`# Hybrid = 4`
			`# Hartree-Fock = 666`
LIM 2020-03-18 11:10:21 +01:00			`1 RS51`
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`
numgrid test 2020-03-23 17:26:12 +01:00			`1 RMFL20`
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)`
print energies 2020-03-18 07:29:54 +01:00			`0.50000 0.00000`
DD eLDA 2020-03-17 11:29:20 +01:00			`# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type`
moved Cx in parameters 2020-03-18 16:06:29 +01:00			`32 0.0000001 T 5 1 1`