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RCC
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98
src/eDFT/RCC_lda_exchange_derivative_discontinuity.f90
Normal file
98
src/eDFT/RCC_lda_exchange_derivative_discontinuity.f90
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@ -0,0 +1,98 @@
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subroutine RCC_lda_exchange_derivative_discontinuity(nEns,wEns,nGrid,weight,rhow,ExDD)
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! Compute the restricted version of the curvature-corrected exchange ensemble derivative
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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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double precision,intent(in) :: rhow(nGrid)
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! Local variables
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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,allocatable :: dExdw(:)
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double precision,external :: Kronecker_delta
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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 :: dCxdw1,dCxdw2
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! Output variables
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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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! Single excitation parameters
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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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w1 = wEns(2)
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w2 = wEns(3)
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dCxdw1 = (0.5d0*b1 + (2d0*a1 + 0.5d0*c1)*(w1 - 0.5d0) - (1d0 - w1)*w1*(3d0*b1 + 4d0*c1*(w1 - 0.5d0))) &
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* (1d0 - w2*(1d0 - w2)*(a2 + b2*(w2 - 0.5d0) + c2*(w2 - 0.5d0)**2))
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dCxdw2 = (1d0 - w1*(1d0 - w1)*(a1 + b1*(w1 - 0.5d0) + c1*(w1 - 0.5d0)**2)) &
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* (0.5d0*b2 + (2d0*a2 + 0.5d0*c2)*(w2 - 0.5d0) - (1d0 - w2)*w2*(3d0*b2 + 4d0*c2*(w2 - 0.5d0)))
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dCxdw1 = CxLDA*dCxdw1
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dCxdw2 = CxLDA*dCxdw2
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dExdw(:) = 0d0
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do iG=1,nGrid
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r = max(0d0,rhow(iG))
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if(r > threshold) then
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dExdw(1) = 0d0
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dExdw(2) = dExdw(2) + weight(iG)*dCxdw1*r**(4d0/3d0)
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dExdw(3) = dExdw(3) + weight(iG)*dCxdw2*r**(4d0/3d0)
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end if
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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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ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns)
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end do
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end do
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end subroutine RCC_lda_exchange_derivative_discontinuity
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75
src/eDFT/RCC_lda_exchange_energy.f90
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75
src/eDFT/RCC_lda_exchange_energy.f90
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@ -0,0 +1,75 @@
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subroutine RCC_lda_exchange_energy(nEns,wEns,nGrid,weight,rho,Ex)
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! Compute the restricted version of the curvature-corrected exchange functional
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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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double precision,intent(in) :: rho(nGrid)
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! Local variables
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integer :: iG
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double precision :: r
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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 :: Ex
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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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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 = CxLDA*Fx1*Fx2
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! Compute GIC-LDA exchange energy
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Ex = 0d0
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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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Ex = Ex + weight(iG)*Cx*r**(4d0/3d0)
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endif
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enddo
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end subroutine RCC_lda_exchange_energy
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81
src/eDFT/RCC_lda_exchange_individual_energy.f90
Normal file
81
src/eDFT/RCC_lda_exchange_individual_energy.f90
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@ -0,0 +1,81 @@
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subroutine RCC_lda_exchange_individual_energy(nEns,wEns,nGrid,weight,rhow,rho,Ex)
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! Compute the restricted version of the curvature-corrected exchange functional
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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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double precision,intent(in) :: rhow(nGrid)
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double precision,intent(in) :: rho(nGrid)
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! Local variables
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integer :: iG
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double precision :: r,rI
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double precision :: e_p,dedr
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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) :: Ex
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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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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 = CxLDA*Fx1*Fx2
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! Compute LDA exchange matrix in the AO basis
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Ex = 0d0
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do iG=1,nGrid
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r = max(0d0,rhow(iG))
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rI = max(0d0,rho(iG))
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if(r > threshold .and. rI > threshold) then
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e_p = Cx*r**(1d0/3d0)
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dedr = 1d0/3d0*Cx*r**(-2d0/3d0)
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Ex = Ex + weight(iG)*(e_p*rI + dedr*r*rI - dedr*r*r)
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endif
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enddo
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end subroutine RCC_lda_exchange_individual_energy
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84
src/eDFT/RCC_lda_exchange_potential.f90
Normal file
84
src/eDFT/RCC_lda_exchange_potential.f90
Normal file
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@ -0,0 +1,84 @@
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subroutine RCC_lda_exchange_potential(nEns,wEns,nGrid,weight,nBas,AO,rho,Fx)
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! Compute the restricted 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
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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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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 = CxLDA*Fx1*Fx2
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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 RCC_lda_exchange_potential
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