mirror of
https://github.com/pfloos/quack
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104 lines
2.1 KiB
Fortran
104 lines
2.1 KiB
Fortran
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subroutine UCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
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! Compute the unrestricted version of the curvature-corrected exchange potential
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implicit none
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include 'parameters.h'
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! Input variables
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integer,intent(in) :: nEns
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double precision,intent(in) :: wEns(nEns)
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integer,intent(in) :: nGrid
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double precision,intent(in) :: weight(nGrid)
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integer,intent(in) :: nBas
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double precision,intent(in) :: AO(nBas,nGrid)
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double precision,intent(in) :: rho(nGrid)
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! Local variables
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integer :: mu,nu,iG
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double precision :: r,vAO,alpha
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double precision :: a1,b1,c1,w1
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double precision :: a2,b2,c2,w2
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double precision :: Fx1,Fx2,Cx
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! Output variables
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double precision,intent(out) :: Fx(nBas,nBas)
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! Single excitation parameter
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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 = 0.420243d0
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b1 = 0.0700561d0
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c1 = -0.288301d0
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! Parameters for He N -> N+1
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a2 = 0.135068d0
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b2 = -0.00774769d0
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c2 = -0.0278205d0
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! Cx coefficient for unrestricted Slater LDA exchange
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alpha = -(3d0/2d0)*(3d0/(4d0*pi))**(1d0/3d0)
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! Fx1 for states N and N-1
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! Fx2 for states N and N+1
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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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w2 = wEns(3)
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Fx2 = 1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2)
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Cx = alpha*Fx2*Fx1
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! Compute LDA exchange matrix in the AO basis
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Fx(:,:) = 0d0
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do mu=1,nBas
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do nu=1,nBas
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do iG=1,nGrid
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r = max(0d0,rho(iG))
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if(r > threshold) then
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vAO = weight(iG)*AO(mu,iG)*AO(nu,iG)
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Fx(mu,nu) = Fx(mu,nu) + vAO*4d0/3d0*Cx*r**(1d0/3d0)
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endif
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enddo
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enddo
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enddo
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end subroutine UCC_lda_exchange_potential
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