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clean up CC-S51 functional
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@ -44,14 +44,13 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
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allocate(dExdw(nEns))
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allocate(dExdw(nEns))
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! Parameters for N -> N-1
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! Parameters for first state
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a1 = aCC(1,1)
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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c1 = aCC(3,1)
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! Parameters for second state
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! Parameters for N -> N+1
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a2 = aCC(1,2)
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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b2 = aCC(2,2)
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@ -60,6 +59,7 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
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w1 = wEns(2)
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w1 = wEns(2)
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w2 = wEns(3)
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w2 = wEns(3)
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! Defining enhancements factor for weight-dependent functionals
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if (doNcentered) then
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if (doNcentered) then
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@ -88,7 +88,6 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
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else
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else
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select case (Cx_choice)
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select case (Cx_choice)
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case(1)
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case(1)
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@ -30,44 +30,19 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,
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double precision :: Ex
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double precision :: Ex
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! Single excitation parameter
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! Parameters for first state
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! a1 = 0.0d0
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! b1 = 0.0d0
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! c1 = 0.0d0
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! Parameters for H2 at equilibrium
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! a2 = +0.5751782560799208d0
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! b2 = -0.021108186591137282d0
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! c2 = -0.36718902716347124d0
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! Parameters for stretch H2
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! a2 = + 0.01922622507087411d0
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! b2 = - 0.01799647558018601d0
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! c2 = - 0.022945430666782573d0
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! Parameters for He
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! a2 = 1.9125735895875828d0
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! b2 = 2.715266992840757d0
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! c2 = 2.1634223380633086d0
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! Parameters for He N -> N-1
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a1 = aCC(1,1)
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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c1 = aCC(3,1)
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! Parameters for He N -> N+1
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! Parameters for second state
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a2 = aCC(1,2)
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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c2 = aCC(3,2)
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! Fx1 for states N and N-1
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! Defining enhancements factor for weight-dependent functionals
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! Fx2 for states N and N+1
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if(doNcentered) then
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if(doNcentered) then
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@ -79,7 +54,6 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,
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else
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else
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w1 = wEns(2)
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w1 = wEns(2)
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Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
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Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
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@ -112,9 +86,7 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,
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r = max(0d0,rho(iG))
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r = max(0d0,rho(iG))
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if(r > threshold) then
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if(r > threshold) Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
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Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
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endif
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enddo
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enddo
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@ -39,18 +39,20 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
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double precision,external :: electron_number
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double precision,external :: electron_number
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! Parameters for N -> N-1
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! Parameters for first state
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a1 = aCC(1,1)
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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c1 = aCC(3,1)
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! Parameters for N -> N+1
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! Parameters for second state
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a2 = aCC(1,2)
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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c2 = aCC(3,2)
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! Defining enhancements factor for weight-dependent functionals
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if(doNcentered) then
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if(doNcentered) then
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w1 = wEns(2)
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w1 = wEns(2)
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@ -61,7 +63,6 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
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else
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else
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w1 = wEns(2)
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w1 = wEns(2)
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Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
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Fx1 = 1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)
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@ -32,44 +32,19 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho
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double precision,intent(out) :: Fx(nBas,nBas)
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double precision,intent(out) :: Fx(nBas,nBas)
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! Single excitation parameter
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! Parameters for first state
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! a1 = 0.0d0
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! b1 = 0.0d0
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! c1 = 0.0d0
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! Parameters for H2 at equilibrium
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! a2 = +0.5751782560799208d0
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! b2 = -0.021108186591137282d0
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! c2 = -0.36718902716347124d0
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! Parameters for stretch H2
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! a2 = + 0.01922622507087411d0
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! b2 = - 0.01799647558018601d0
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! c2 = - 0.022945430666782573d0
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! Parameters for He
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! a2 = 1.9125735895875828d0
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! b2 = 2.715266992840757d0
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! c2 = 2.1634223380633086d0
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! Parameters for He N -> N-1
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a1 = aCC(1,1)
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a1 = aCC(1,1)
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b1 = aCC(2,1)
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b1 = aCC(2,1)
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c1 = aCC(3,1)
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c1 = aCC(3,1)
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! Parameters for He N -> N+1
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! Parameters for second state
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a2 = aCC(1,2)
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a2 = aCC(1,2)
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b2 = aCC(2,2)
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b2 = aCC(2,2)
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c2 = aCC(3,2)
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c2 = aCC(3,2)
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! Fx1 for states N and N-1
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! Defining enhancements factor for weight-dependent functionals
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! Fx2 for states N and N+1
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if(doNcentered) then
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if(doNcentered) then
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