mirror of
https://github.com/pfloos/quack
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lda centered
This commit is contained in:
parent
3e72d87adf
commit
438a36a82c
@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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2 1 1 0 0
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# Znuc x y z
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H 0. 0. 0.
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H 0. 0. 1.4
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H 0.0 0.0 0.0
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H 0.0 0.0 1.4
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69
input/basis
69
input/basis
@ -1,62 +1,27 @@
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1 14
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1 5
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S 3
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1 82.6400000 0.0020060
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2 12.4100000 0.0153430
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3 2.8240000 0.0755790
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.7977000 1.0000000
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1 0.1220000 1.0000000
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S 1
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1 0.2581000 1.0000000
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S 1
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1 0.0898900 1.0000000
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S 1
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1 0.0236300 1.0000000
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1 0.0297400 1.0000000
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P 1
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1 2.2920000 1.0000000
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1 0.7270000 1.0000000
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P 1
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1 0.8380000 1.0000000
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P 1
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1 0.2920000 1.0000000
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P 1
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1 0.0848000 1.0000000
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D 1
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1 2.0620000 1.0000000
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D 1
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1 0.6620000 1.0000000
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D 1
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1 0.1900000 1.0000000
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F 1
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1 1.3970000 1.0000000
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F 1
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1 0.3600000 1.0000000
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2 14
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1 0.1410000 1.0000000
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2 5
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S 3
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1 82.6400000 0.0020060
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2 12.4100000 0.0153430
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3 2.8240000 0.0755790
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.7977000 1.0000000
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1 0.1220000 1.0000000
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S 1
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1 0.2581000 1.0000000
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S 1
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1 0.0898900 1.0000000
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S 1
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1 0.0236300 1.0000000
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1 0.0297400 1.0000000
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P 1
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1 2.2920000 1.0000000
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1 0.7270000 1.0000000
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P 1
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1 0.8380000 1.0000000
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P 1
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1 0.2920000 1.0000000
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P 1
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1 0.0848000 1.0000000
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D 1
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1 2.0620000 1.0000000
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D 1
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1 0.6620000 1.0000000
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D 1
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1 0.1900000 1.0000000
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F 1
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1 1.3970000 1.0000000
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F 1
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1 0.3600000 1.0000000
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1 0.1410000 1.0000000
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@ -1,10 +1,10 @@
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# Restricted or unrestricted KS calculation
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LIM-RKS
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# exchange rung:
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# exchange rung:
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# Hartree = 0
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# LDA = 1: RS51,RMFL20
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# GGA = 2: RB88
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# Hybrid = 4
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# Hybrid = 4
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# Hartree-Fock = 666
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1 RMFL20
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# correlation rung:
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@ -13,12 +13,12 @@
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# GGA = 2:
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# Hybrid = 4:
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# Hartree-Fock = 666
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666 HF
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1 RVWN5
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# quadrature grid SG-n
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1
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# Number of states in ensemble (nEns)
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2
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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1.00000 0.00000
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0.5 0.0
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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32 0.00001 T 5 1 1
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@ -1,5 +1,5 @@
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# nAt nEla nElb nCore nRyd
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2 1 1 0 0
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2 1 1 0 0
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# Znuc x y z
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H 0. 0. 0.
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H 0. 0. 1.4
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H 0.0 0.0 0.0
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H 0.0 0.0 1.4
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69
input/weight
69
input/weight
@ -1,62 +1,27 @@
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1 14
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1 5
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S 3
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1 82.6400000 0.0020060
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2 12.4100000 0.0153430
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3 2.8240000 0.0755790
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.7977000 1.0000000
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1 0.1220000 1.0000000
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S 1
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1 0.2581000 1.0000000
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S 1
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1 0.0898900 1.0000000
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S 1
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1 0.0236300 1.0000000
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1 0.0297400 1.0000000
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P 1
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1 2.2920000 1.0000000
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1 0.7270000 1.0000000
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P 1
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1 0.8380000 1.0000000
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P 1
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1 0.2920000 1.0000000
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P 1
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1 0.0848000 1.0000000
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D 1
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1 2.0620000 1.0000000
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D 1
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1 0.6620000 1.0000000
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D 1
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1 0.1900000 1.0000000
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F 1
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1 1.3970000 1.0000000
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F 1
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1 0.3600000 1.0000000
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2 14
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1 0.1410000 1.0000000
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2 5
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S 3
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1 82.6400000 0.0020060
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2 12.4100000 0.0153430
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3 2.8240000 0.0755790
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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S 1
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1 0.7977000 1.0000000
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1 0.1220000 1.0000000
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S 1
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1 0.2581000 1.0000000
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S 1
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1 0.0898900 1.0000000
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S 1
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1 0.0236300 1.0000000
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1 0.0297400 1.0000000
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P 1
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1 2.2920000 1.0000000
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1 0.7270000 1.0000000
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P 1
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1 0.8380000 1.0000000
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P 1
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1 0.2920000 1.0000000
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P 1
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1 0.0848000 1.0000000
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D 1
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1 2.0620000 1.0000000
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D 1
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1 0.6620000 1.0000000
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D 1
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1 0.1900000 1.0000000
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F 1
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1 1.3970000 1.0000000
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F 1
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1 0.3600000 1.0000000
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1 0.1410000 1.0000000
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@ -16,6 +16,7 @@ subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
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! Local variables
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logical :: LDA_centered = .true.
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integer :: iEns
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double precision :: EcLDA
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double precision,allocatable :: aMFL(:,:)
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@ -51,11 +52,11 @@ subroutine RMFL20_lda_correlation_energy(nEns,wEns,nGrid,weight,rho,Ec)
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call RVWN5_lda_correlation_energy(nGrid,weight(:),rho(:),EcLDA)
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do iEns=1,nEns
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EceLDA(iEns) = EceLDA(iEns) + EcLDA - EceLDA(1)
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end do
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if(LDA_centered) then
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do iEns=1,nEns
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EceLDA(iEns) = EceLDA(iEns) + EcLDA - EceLDA(1)
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end do
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end if
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! Weight-denpendent functional for ensembles
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@ -16,6 +16,7 @@ subroutine RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,
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! Local variables
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logical :: LDA_centered = .true.
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integer :: iEns
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double precision :: EcLDA
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double precision,allocatable :: aMFL(:,:)
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@ -51,9 +52,11 @@ subroutine RMFL20_lda_correlation_individual_energy(nEns,wEns,nGrid,weight,rhow,
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call RVWN5_lda_correlation_individual_energy(nGrid,weight(:),rhow(:),rho(:),EcLDA)
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do iEns=1,nEns
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EceLDA(iEns) = EceLDA(iEns) + EcLDA - EceLDA(1)
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end do
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if(LDA_centered) then
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do iEns=1,nEns
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EceLDA(iEns) = EceLDA(iEns) + EcLDA - EceLDA(1)
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end do
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end if
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! Weight-denpendent functional for ensembles
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@ -17,6 +17,7 @@ include 'parameters.h'
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! Local variables
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logical :: LDA_centered = .true.
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integer :: iEns
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double precision,allocatable :: aMFL(:,:)
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double precision,allocatable :: FcLDA(:,:)
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@ -54,11 +55,11 @@ include 'parameters.h'
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call RVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,FcLDA)
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do iEns=1,nEns
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FceLDA(:,:,iEns) = FceLDA(:,:,iEns) + FcLDA(:,:) - FceLDA(:,:,1)
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end do
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if(LDA_centered) then
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do iEns=1,nEns
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FceLDA(:,:,iEns) = FceLDA(:,:,iEns) + FcLDA(:,:) - FceLDA(:,:,1)
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end do
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end if
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! Weight-denpendent functional for ensembles
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@ -29,7 +29,7 @@ subroutine RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,r
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Cx(1) = Cx0
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Cx(2) = Cx1
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! Compute correlation energy for ground, singly-excited and doubly-excited states
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! Compute correlation energy for ground- and doubly-excited states
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do iEns=1,nEns
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@ -42,7 +42,9 @@ subroutine RMFL20_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,r
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do iEns=1,nEns
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do jEns=1,nEns
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ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*(dExdw(jEns) - dExdw(1))
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ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))* &
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(dExdw(jEns) - dExdw(1))
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! (cos(2d0*pi*wEns(jEns)) + 1d0)
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end do
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end do
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@ -16,6 +16,7 @@ subroutine RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
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! Local variables
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logical :: LDA_centered = .true.
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integer :: iG
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double precision :: Cxw
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double precision :: r
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@ -26,7 +27,13 @@ subroutine RMFL20_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
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! Weight-denepdent Cx coefficient
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Cxw = CxLDA + wEns(2)*(Cx1 - Cx0)
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if(LDA_centered) then
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Cxw = CxLDA + (Cx1 - Cx0)*wEns(2)
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else
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Cxw = wEns(1)*Cx0 + wEns(2)*Cx1
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end if
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! Cxw = CxLDA + (Cx1 - Cx0)*wEns(2)*(cos(2d0*pi*wEns(2)) + 1d0)
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! Compute LDA exchange energy
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@ -16,6 +16,7 @@ subroutine RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho
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! Local variables
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logical :: LDA_centered = .true.
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integer :: iG
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double precision :: Cxw
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double precision :: r,rI
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@ -27,7 +28,13 @@ subroutine RMFL20_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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Cxw = CxLDA + wEns(2)*(Cx1 - Cx0)
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if(LDA_centered) then
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Cxw = CxLDA + (Cx1 - Cx0)*wEns(2)
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else
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Cxw = wEns(1)*Cx0 + wEns(2)*Cx1
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end if
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! Cxw = CxLDA + (Cx1 - Cx0)*wEns(2)*(cos(2d0*pi*wEns(2)) + 1d0)
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! Compute LDA exchange matrix in the AO basis
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@ -17,6 +17,7 @@ subroutine RMFL20_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
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! Local variables
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logical :: LDA_centered = .true.
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integer :: mu,nu,iG
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double precision :: Cxw
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double precision :: r,vAO
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@ -27,7 +28,13 @@ subroutine RMFL20_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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Cxw = CxLDA + wEns(2)*(Cx1 - Cx0)
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if(LDA_centered) then
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Cxw = CxLDA + (Cx1 - Cx0)*wEns(2)
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else
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Cxw = wEns(1)*Cx0 + wEns(2)*Cx1
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end if
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! Cxw = CxLDA + (Cx1 - Cx0)*wEns(2)*(cos(2d0*pi*wEns(2)) + 1d0)
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! Compute LDA exchange matrix in the AO basis
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