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https://github.com/pfloos/quack
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Done with 3st ensemble
This commit is contained in:
parent
2ce6b12854
commit
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17
input/basis
17
input/basis
@ -1,18 +1,27 @@
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1 3
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1 5
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S 3
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S 3
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1 13.0100000 0.0196850
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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3 0.4446000 0.4781480
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.1220000 1.0000000
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S 1
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1 0.0297400 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 0.7270000 1.0000000
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2 3
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P 1
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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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S 3
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1 13.0100000 0.0196850
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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3 0.4446000 0.4781480
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.1220000 1.0000000
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S 1
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1 0.0297400 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 0.7270000 1.0000000
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P 1
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1 0.1410000 1.0000000
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@ -6,19 +6,19 @@
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# GGA = 2: RB88
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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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# Hartree-Fock = 666
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1 RS51
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1 RGIC
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# correlation rung:
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# correlation rung:
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# Hartree = 0
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# Hartree = 0
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# LDA = 1: RVWN5,RMFL20
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# LDA = 1: RVWN5,RMFL20
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# GGA = 2:
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# GGA = 2:
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# Hybrid = 4:
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# Hybrid = 4:
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# Hartree-Fock = 666
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# Hartree-Fock = 666
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1 RVWN5
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1 RMFL20
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# quadrature grid SG-n
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# quadrature grid SG-n
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1
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1
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# Number of states in ensemble (nEns)
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# Number of states in ensemble (nEns)
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3
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3
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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# Ensemble weights: wEns(1),...,wEns(nEns-1)
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0.0000000 0.0000000
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0.33333 0.33333
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# GOK-DFT: maxSCF thresh DIIS n_diis guess_type ortho_type
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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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32 0.00001 T 5 1 1
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17
input/weight
17
input/weight
@ -1,18 +1,27 @@
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1 3
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1 5
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S 3
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S 3
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1 13.0100000 0.0196850
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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3 0.4446000 0.4781480
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.1220000 1.0000000
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S 1
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1 0.0297400 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 0.7270000 1.0000000
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2 3
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P 1
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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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S 3
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1 13.0100000 0.0196850
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1 13.0100000 0.0196850
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2 1.9620000 0.1379770
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2 1.9620000 0.1379770
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3 0.4446000 0.4781480
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3 0.4446000 0.4781480
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S 1
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S 1
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1 0.1220000 1.0000000
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1 0.1220000 1.0000000
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S 1
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1 0.0297400 1.0000000
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P 1
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P 1
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1 0.7270000 1.0000000
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1 0.7270000 1.0000000
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P 1
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1 0.1410000 1.0000000
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@ -120,8 +120,8 @@ subroutine LIM_RKS(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,nGrid,weight, &
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! LIM excitation energies
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! LIM excitation energies
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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Om(2) = (Ew(2) - Ew(1))/2d0
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Om(2) = 2d0*(Ew(2) - Ew(1))
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Om(3) = (Ew(3) - Ew(1))/3d0 + 0.5d0*Om(2)
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Om(3) = 3d0*(Ew(3) - Ew(2)) + 0.5d0*Om(2)
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') '-------------------------------------------------'
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write(*,'(A60)') ' LINEAR INTERPOLATION METHOD EXCITATION ENERGIES '
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write(*,'(A60)') ' LINEAR INTERPOLATION METHOD EXCITATION ENERGIES '
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@ -32,32 +32,25 @@ subroutine RGIC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rho
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allocate(dExdw(nEns))
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allocate(dExdw(nEns))
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! Compute correlation energy for ground- and doubly-excited states
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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! Parameters for H2 at equilibrium
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! Parameters for H2 at equilibrium
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a = + 0.5751782560799208d0
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a = + 0.5739189000851961d0
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b = - 0.021108186591137282d0
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b = - 0.0003469882157336496d0
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c = - 0.36718902716347124d0
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c = - 0.2676338054343272d0
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! Parameters for stretch H2
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! Parameters for stretch H2
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! a = + 0.01922622507087411d0
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! a = + 0.01918229168254928d0
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! b = - 0.01799647558018601d0
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! b = - 0.01545313842512261d0
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! c = - 0.022945430666782573d0
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! c = - 0.012720073519142448d0
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! Parameters for He
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! Parameters for He
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! a = 1.9125735895875828d0
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! a = 1.9015719148496788d0
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! b = 2.715266992840757d0
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! b = 2.5236598782764412d0
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! c = 2.1634223380633086d0
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! c = 1.6652282199359842d0
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! Parameters for HNO
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! a = 0.0061158387543040335d0
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! b = -0.00005968703047293955d0
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! c = -0.00001692245714408755d0
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w = 0.5d0*wEns(2) + wEns(3)
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w = 0.5d0*wEns(2) + wEns(3)
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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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@ -27,29 +27,25 @@ subroutine RGIC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
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! Weight-dependent Cx coefficient
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! Weight-dependent Cx coefficient
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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! Parameters for H2 at equilibrium
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! Parameters for H2 at equilibrium
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a = + 0.5751782560799208d0
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a = + 0.5739189000851961d0
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b = - 0.021108186591137282d0
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b = - 0.0003469882157336496d0
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c = - 0.36718902716347124d0
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c = - 0.2676338054343272d0
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! Parameters for stretch H2
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! Parameters for stretch H2
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! a = + 0.01922622507087411d0
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! a = + 0.01918229168254928d0
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! b = - 0.01799647558018601d0
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! b = - 0.01545313842512261d0
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! c = - 0.022945430666782573d0
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! c = - 0.012720073519142448d0
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! Parameters for He
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! Parameters for He
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! a = 1.9125735895875828d0
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! a = 1.9015719148496788d0
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! b = 2.715266992840757d0
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! b = 2.5236598782764412d0
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! c = 2.1634223380633086d0
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! c = 1.6652282199359842d0
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! Parameters for HNO
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! a = 0.0061158387543040335d0
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! b = -0.00005968703047293955d0
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! c = -0.00001692245714408755d0
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w = 0.5d0*wEns(2) + wEns(3)
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w = 0.5d0*wEns(2) + wEns(3)
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CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
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CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
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@ -29,31 +29,23 @@ subroutine RGIC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,E
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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! Parameters for H2 at equilibrium
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! Parameters for H2 at equilibrium
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a = + 0.5751782560799208d0
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a = + 0.5739189000851961d0
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b = - 0.021108186591137282d0
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b = - 0.0003469882157336496d0
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c = - 0.36718902716347124d0
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c = - 0.2676338054343272d0
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! Parameters for stretch H2
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! Parameters for stretch H2
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! a = + 0.01922622507087411d0
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! a = + 0.01918229168254928d0
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! b = - 0.01799647558018601d0
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! b = - 0.01545313842512261d0
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! c = - 0.022945430666782573d0
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! c = - 0.012720073519142448d0
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! Parameters for He
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! Parameters for He
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! a = 1.9125735895875828d0
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! a = 1.9015719148496788d0
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! b = 2.715266992840757d0
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! b = 2.5236598782764412d0
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! c = 2.1634223380633086d0
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! c = 1.6652282199359842d0
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! Parameters for HNO
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! a = 0.0061158387543040335d0
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! b = -0.00005968703047293955d0
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! c = -0.00001692245714408755d0
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w = 0.5d0*wEns(2) + wEns(3)
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w = 0.5d0*wEns(2) + wEns(3)
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CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
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CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
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@ -29,36 +29,28 @@ subroutine RGIC_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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! Weight-dependent Cx coefficient for RMFL20 exchange functional
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! Parameters for H2 at equilibrium
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! Parameters for H2 at equilibrium
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a = + 0.5751782560799208d0
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a = + 0.5739189000851961d0
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b = - 0.021108186591137282d0
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b = - 0.0003469882157336496d0
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c = - 0.36718902716347124d0
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c = - 0.2676338054343272d0
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! Parameters for stretch H2
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! Parameters for stretch H2
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! a = + 0.01922622507087411d0
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! a = + 0.01918229168254928d0
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! b = - 0.01799647558018601d0
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! b = - 0.01545313842512261d0
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! c = - 0.022945430666782573d0
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! c = - 0.012720073519142448d0
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! Parameters for He
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! Parameters for He
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! a = 1.9125735895875828d0
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! a = 1.9015719148496788d0
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! b = 2.715266992840757d0
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! b = 2.5236598782764412d0
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! c = 2.1634223380633086d0
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! c = 1.6652282199359842d0
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! Parameters for HNO
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! a = 0.0061158387543040335d0
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! b = -0.00005968703047293955d0
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! c = -0.00001692245714408755d0
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w = 0.5d0*wEns(2) + wEns(3)
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w = 0.5d0*wEns(2) + wEns(3)
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CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
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CxGIC = 1d0 - w*(1d0 - w)*(a + b*(w - 0.5d0) + c*(w - 0.5d0)**2)
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CxGIC = CxLDA*CxGIC
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CxGIC = CxLDA*CxGIC
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! Compute LDA exchange matrix in the AO basis
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! Compute LDA exchange matrix in the AO basis
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Fx(:,:) = 0d0
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Fx(:,:) = 0d0
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