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https://github.com/pfloos/quack
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GIC functional working
This commit is contained in:
parent
614bf19a9c
commit
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65
input/basis
65
input/basis
@ -1,30 +1,43 @@
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1 6
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S 8
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1 17880.0000000 0.0007380
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2 2683.0000000 0.0056770
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3 611.5000000 0.0288830
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4 173.5000000 0.1085400
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5 56.6400000 0.2909070
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6 20.4200000 0.4483240
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7 7.8100000 0.2580260
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8 1.6530000 0.0150630
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S 8
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1 17880.0000000 -0.0001720
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2 2683.0000000 -0.0013570
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3 611.5000000 -0.0067370
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4 173.5000000 -0.0276630
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5 56.6400000 -0.0762080
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6 20.4200000 -0.1752270
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7 7.8100000 -0.1070380
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8 1.6530000 0.5670500
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1 9
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.4869000 1.0000000
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P 3
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1 28.3900000 0.0460870
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2 6.2700000 0.2401810
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3 1.6950000 0.5087440
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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S 1
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1 0.0252600 1.0000000
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P 1
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1 0.4317000 1.0000000
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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P 1
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1 0.1020000 1.0000000
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D 1
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1 2.2020000 1.0000000
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1 1.0570000 1.0000000
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D 1
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1 0.2470000 1.0000000
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2 9
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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S 1
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1 0.0252600 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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P 1
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1 0.1020000 1.0000000
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D 1
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1 1.0570000 1.0000000
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D 1
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1 0.2470000 1.0000000
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@ -2,23 +2,23 @@
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GOK-RKS
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# exchange rung:
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# Hartree = 0
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# LDA = 1: RS51,RMFL20,RGIC
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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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# Hartree-Fock = 666
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2 RB88
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1 RGIC
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# correlation rung:
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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# GGA = 2:
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# Hybrid = 4:
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# Hartree-Fock = 666
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1 RVWN5
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0 H
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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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0.0
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0.625
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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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@ -1,4 +1,5 @@
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# nAt nEla nElb nCore nRyd
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1 5 5 0 0
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2 1 1 0 0
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# Znuc x y z
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Ne 0.0 0.0 0.0
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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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@ -1,3 +1,4 @@
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1
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2
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Ne 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.0000000000
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H 0.0000000000 0.0000000000 0.7408481486
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65
input/weight
65
input/weight
@ -1,30 +1,43 @@
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1 6
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S 8
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1 17880.0000000 0.0007380
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2 2683.0000000 0.0056770
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3 611.5000000 0.0288830
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4 173.5000000 0.1085400
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5 56.6400000 0.2909070
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6 20.4200000 0.4483240
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7 7.8100000 0.2580260
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8 1.6530000 0.0150630
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S 8
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1 17880.0000000 -0.0001720
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2 2683.0000000 -0.0013570
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3 611.5000000 -0.0067370
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4 173.5000000 -0.0276630
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5 56.6400000 -0.0762080
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6 20.4200000 -0.1752270
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7 7.8100000 -0.1070380
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8 1.6530000 0.5670500
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1 9
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.4869000 1.0000000
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P 3
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1 28.3900000 0.0460870
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2 6.2700000 0.2401810
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3 1.6950000 0.5087440
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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S 1
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1 0.0252600 1.0000000
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P 1
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1 0.4317000 1.0000000
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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P 1
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1 0.1020000 1.0000000
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D 1
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1 2.2020000 1.0000000
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1 1.0570000 1.0000000
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D 1
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1 0.2470000 1.0000000
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2 9
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S 3
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1 33.8700000 0.0060680
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2 5.0950000 0.0453080
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3 1.1590000 0.2028220
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S 1
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1 0.3258000 1.0000000
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S 1
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1 0.1027000 1.0000000
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S 1
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1 0.0252600 1.0000000
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P 1
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1 1.4070000 1.0000000
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P 1
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1 0.3880000 1.0000000
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P 1
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1 0.1020000 1.0000000
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D 1
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1 1.0570000 1.0000000
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D 1
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1 0.2470000 1.0000000
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@ -18,7 +18,7 @@ subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rho
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integer :: iEns,jEns
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integer :: iG
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double precision :: r
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double precision :: dExdw(nEns)
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double precision,allocatable :: dExdw(:)
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double precision,external :: Kronecker_delta
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double precision :: a,b,c,w
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@ -28,6 +28,10 @@ subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rho
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double precision,intent(out) :: ExDD(nEns)
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! Memory allocation
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allocate(dExdw(nEns))
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! Compute correlation energy for ground- and doubly-excited states
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a = + 0.5751782560799208d0
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@ -35,7 +39,7 @@ subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rho
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c = - 0.36718902716347124d0
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w = wEns(2)
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dCxGICdw = (0.5d0*b + (2d0*a + 0.5d0*c)*(w - 0.5d0) - (1d0 - w)*w*(3d0*b + 4d0*c*(w - 0.5d0)))
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dCxGICdw = - (0.5d0*b + (2d0*a + 0.5d0*c)*(w - 0.5d0) - (1d0 - w)*w*(3d0*b + 4d0*c*(w - 0.5d0)))
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dCxGICdw = CxLDA*dCxGICdw
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dExdw(:) = 0d0
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@ -53,6 +57,8 @@ subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rho
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end do
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ExDD(:) = 0d0
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do iEns=1,nEns
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do jEns=2,nEns
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