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https://github.com/LCPQ/quantum_package
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261 lines
6.1 KiB
Fortran
261 lines
6.1 KiB
Fortran
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subroutine NOFT_JKfunc(nMO,FL,ET,EV,n)
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implicit none
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BEGIN_DOC
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! JK-only functionals for NOFT
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END_DOC
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PROVIDE mo_bielec_integrals_in_map
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! Input variables
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integer,intent(in) :: nMO,FL
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double precision,intent(in) :: ET,EV
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double precision,intent(in) :: n(nMO)
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! Local variables
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integer :: i,j
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double precision :: EJ_SD
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double precision :: EK_SD,EK_MBB,EK_POWER,EK_BBC1,EK_BBC2,EK_CA,EK_CGA,EK_GU,EK_ML,EK_MLSIC
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double precision :: E_SD,E_MBB,E_POWER,E_BBC1,E_BBC2,E_CA,E_CGA,E_GU,E_ML,E_MLSIC
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double precision :: alpha,a0,a1,b1
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double precision :: f_ij,get_mo_bielec_integral
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double precision,allocatable :: Jint(:,:),Kint(:,:)
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! Memory allocation
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allocate(Jint(nMO,nMO),Kint(nMO,nMO))
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! Coulomb, exchange and time-inversion integrals
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do i=1,nMO
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do j=1,nMO
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Jint(i,j) = get_mo_bielec_integral(i,j,i,j,mo_integrals_map)
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Kint(i,j) = get_mo_bielec_integral(i,j,j,i,mo_integrals_map)
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enddo
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enddo
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! Compute SD Coulomb energy
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EJ_SD = 2d0*dot_product(n,matmul(Jint,n))
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! Compute SD exchange energy
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EK_SD = dot_product(n,matmul(Kint,n))
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! Compute MBB exchange energy
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EK_MBB = 0d0
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do i=1,nMO
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do j=1,nMO
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EK_MBB = EK_MBB + sqrt(n(i)*n(j))*Kint(i,j)
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enddo
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enddo
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! Compute BBC1 exchange energy
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EK_BBC1 = 0d0
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do i=1,nMO
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do j=1,nMO
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if(i /= j .and. i > FL .and. j > FL) then
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f_ij = - sqrt(n(i)*n(j))
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else
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f_ij = sqrt(n(i)*n(j))
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endif
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EK_BBC1 = EK_BBC1 + f_ij*Kint(i,j)
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enddo
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enddo
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! Compute BBC2 exchange energy
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EK_BBC2 = 0d0
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do i=1,nMO
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do j=1,i-1
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if(i > FL .and. j > FL) then
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f_ij = - sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
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f_ij = n(i)*n(j)
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else
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f_ij = sqrt(n(i)*n(j))
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endif
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EK_BBC2 = EK_BBC2 + f_ij*Kint(i,j)
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enddo
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EK_BBC2 = EK_BBC2 + n(i)*Kint(i,i)
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do j=i+1,nMO
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if(i > FL .and. j > FL) then
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f_ij = - sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
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f_ij = n(i)*n(j)
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else
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f_ij = sqrt(n(i)*n(j))
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endif
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EK_BBC2 = EK_BBC2 + f_ij*Kint(i,j)
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enddo
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enddo
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! Compute CA exchange energy
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EK_CA = 0d0
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do i=1,nMO
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do j=1,nMO
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EK_CA = EK_CA + (sqrt(n(i)*n(j)*(1d0 - n(i))*(1d0 - n(j))) + n(i)*n(j))*Kint(i,j)
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enddo
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enddo
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! Compute CGA exchange energy
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EK_CGA = 0d0
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do i=1,nMO
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do j=1,nMO
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EK_CGA = EK_CGA + 0.5d0*(sqrt(n(i)*n(j)*(2d0 - n(i))*(2d0 - n(j))) + n(i)*n(j))*Kint(i,j)
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enddo
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enddo
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! Compute ML exchange energy
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EK_ML = 0d0
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a0 = 126.3101d0
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a1 = 2213.33d0
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b1 = 2338.64d0
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do i=1,nMO
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do j=1,nMO
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EK_ML = EK_ML + n(i)*n(j)*(a0 + a1*n(i)*n(j))/(1d0 + b1*n(i)*n(j))*Kint(i,j)
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enddo
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enddo
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! Compute MLSIC exchange energy
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EK_MLSIC = 0d0
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a0 = 1298.78d0
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a1 = 35114.4d0
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b1 = 36412.2d0
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do i=1,nMO
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do j=1,i-1
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EK_MLSIC = EK_MLSIC + n(i)*n(j)*(a0 + a1*n(i)*n(j))/(1d0 + b1*n(i)*n(j))*Kint(i,j)
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enddo
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EK_MLSIC = EK_MLSIC + n(i)*n(i)*Kint(i,i)
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do j=i+1,nMO
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EK_MLSIC = EK_MLSIC + n(i)*n(j)*(a0 + a1*n(i)*n(j))/(1d0 + b1*n(i)*n(j))*Kint(i,j)
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enddo
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enddo
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! Compute GU exchange energy
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EK_GU = 0d0
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do i=1,nMO
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do j=1,i-1
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EK_GU = EK_GU + sqrt(n(i)*n(j))*Kint(i,j)
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enddo
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EK_GU = EK_GU + n(i)*n(i)*Kint(i,j)
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do j=i+1,nMO
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EK_GU = EK_GU + sqrt(n(i)*n(j))*Kint(i,j)
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enddo
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enddo
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! Compute POWER exchange energy
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EK_POWER = 0d0
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alpha = 1d0/3d0
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do i=1,nMO
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do j=1,nMO
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EK_POWER = EK_POWER + (n(i)*n(j))**alpha*Kint(i,j)
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enddo
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enddo
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! Compute total energies
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E_SD = ET + EV + EJ_SD - EK_SD
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E_MBB = ET + EV + EJ_SD - EK_MBB
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E_BBC1 = ET + EV + EJ_SD - EK_BBC1
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E_BBC2 = ET + EV + EJ_SD - EK_BBC2
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E_CA = ET + EV + EJ_SD - EK_CA
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E_CGA = ET + EV + EJ_SD - EK_CGA
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E_ML = ET + EV + EJ_SD - EK_ML
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E_MLSIC = ET + EV + EJ_SD - EK_MLSIC
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E_GU = ET + EV + EJ_SD - EK_GU
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E_POWER = ET + EV + EJ_SD - EK_POWER
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! Dump energies
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print*, '*******************************'
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print*, '*** JK NOFT functionals ***'
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print*, '*******************************'
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print*, ''
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print*, '*** Coulomb energies ***'
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print*, 'Coulomb SD energy = ',EJ_SD
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print*, ''
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print*, '*** Exchange energies ***'
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print*, 'Exchange SD energy = ',-EK_SD
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print*, 'Exchange MBB energy = ',-EK_MBB
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print*, 'Exchange BBC1 energy = ',-EK_BBC1
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print*, 'Exchange BBC2 energy = ',-EK_BBC2
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print*, 'Exchange CA energy = ',-EK_CA
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print*, 'Exchange CGA energy = ',-EK_CGA
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print*, 'Exchange ML energy = ',-EK_ML
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print*, 'Exchange MLSIC energy = ',-EK_MLSIC
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print*, 'Exchange GU energy = ',-EK_GU
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print*, 'Exchange POWER energy = ',-EK_POWER
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print*, ''
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print*, ''
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print*, '*** Two-electron energies ***'
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print*, 'J+K SD energy = ',EJ_SD - EK_SD
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print*, 'J+K MBB energy = ',EJ_SD - EK_MBB
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print*, 'J+K BBC1 energy = ',EJ_SD - EK_BBC1
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print*, 'J+K BBC2 energy = ',EJ_SD - EK_BBC2
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print*, 'J+K CA energy = ',EJ_SD - EK_CA
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print*, 'J+K CGA energy = ',EJ_SD - EK_CGA
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print*, 'J+K ML energy = ',EJ_SD - EK_ML
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print*, 'J+K MLSIC energy = ',EJ_SD - EK_MLSIC
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print*, 'J+K GU energy = ',EJ_SD - EK_GU
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print*, 'J+K POWER energy = ',EJ_SD - EK_POWER
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print*, ''
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print*, '*** Total energies ***'
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print*, 'Total SD energy = ',E_SD
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print*, 'Total MBB energy = ',E_MBB
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print*, 'Total BBC1 energy = ',E_BBC1
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print*, 'Total BBC2 energy = ',E_BBC2
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print*, 'Total CA energy = ',E_CA
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print*, 'Total CGA energy = ',E_CGA
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print*, 'Total ML energy = ',E_ML
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print*, 'Total MLSIC energy = ',E_MLSIC
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print*, 'Total GU energy = ',E_GU
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print*, 'Total POWER energy = ',E_POWER
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print*, ''
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end subroutine NOFT_JKfunc
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