mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-27 06:43:48 +01:00
485 lines
12 KiB
Fortran
485 lines
12 KiB
Fortran
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subroutine NOFT_JKLfunc(nMO,FL,ET,EV,n)
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! JKL-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,EK_SD
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double precision :: EJ_PNOF2,EJ_PNOF3,EJ_PNOF4,EJ_PNOF5,EJ_PNOF6d,EJ_PNOF6u,EJ_PNOF6h,EJ_PNOF7
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double precision :: EK_PNOF2,EK_PNOF3,EK_PNOF4,EK_PNOF5,EK_PNOF6d,EK_PNOF6u,EK_PNOF6h,EK_PNOF7
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double precision :: EL_PNOF2,EL_PNOF3,EL_PNOF4,EL_PNOF5,EL_PNOF6d,EL_PNOF6u,EL_PNOF6h,EL_PNOF7
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double precision :: E_PNOF2,E_PNOF3,E_PNOF4,E_PNOF5,E_PNOF6d,E_PNOF6u,E_PNOF6h,E_PNOF7
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double precision :: get_mo_bielec_integral
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double precision :: SF,Sd,Su,Sh,Delta_ij,T_ij,Pi_ij
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double precision,allocatable :: h(:),kappa(:),gam(:),Jint(:,:),Kint(:,:),Lint(:,:)
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! memory allocation
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allocate(h(nMO),kappa(nMO),gam(nMO),Jint(nMO,nMO),Kint(nMO,nMO),Lint(nMO,nMO))
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! Useful quantities
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h(1:nMO) = 1d0 - n(1:nMO)
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SF = 0d0
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do i=1,FL
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SF = SF + h(i)
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enddo
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! Useful quantities for PNOF6
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do i=1,FL
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kappa(i) = h(i)*exp(-SF)
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enddo
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do i=FL+1,nMO
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kappa(i) = n(i)*exp(-SF)
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enddo
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gam(:) = 0d0
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do i=1,nMO
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do j=i,FL
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gam(i) = gam(i) + kappa(j)
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enddo
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gam(i) = n(i)*h(i) + kappa(i)*kappa(i) - kappa(i)*gam(i)
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enddo
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Sd = 0d0
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do i=1,FL
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Sd = Sd + gam(i)
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enddo
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Su = 0d0
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do i=FL+1,nMO
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Su = Su + gam(i)
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enddo
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Sh = 0.5d0*(Sd + Su)
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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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Lint(i,j) = get_mo_bielec_integral(i,i,j,j,mo_integrals_map)
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enddo
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enddo
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!****************************************
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!*** Coulomb and exchange parts of SD ***
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!****************************************
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EJ_SD = +2d0*dot_product(n,matmul(Jint,n))
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EK_SD = -1d0*dot_product(n,matmul(Kint,n))
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! *************
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! *** PNOF2 ***
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! *************
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EJ_PNOF2 = 0d0
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EK_PNOF2 = 0d0
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EL_PNOF2 = 0d0
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do i=1,nMO
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do j=1,nMO
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if(i == j) then
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Delta_ij = n(i)*n(j)
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T_ij = 0d0
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Pi_ij = sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
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Delta_ij = h(i)*h(j)
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T_ij = n(i)*n(j) - Delta_ij
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Pi_ij = sqrt(n(i)*n(j)) + sqrt(h(i)*h(j)) + T_ij
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elseif(i <= FL .and. j > FL) then
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Delta_ij = n(j)*h(i)*(1d0 - SF)/SF
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T_ij = n(i)*n(j) - Delta_ij
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Pi_ij = sqrt(n(i)*n(j)) - sqrt(n(j)*h(i)) + T_ij
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elseif(i > FL .and. j <= FL) then
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Delta_ij = n(i)*h(j)*(1d0 - SF)/SF
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T_ij = n(i)*n(j) - Delta_ij
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Pi_ij = sqrt(n(i)*n(j)) - sqrt(n(i)*h(j)) + T_ij
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elseif(i > FL .and. j > FL) then
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Delta_ij = n(i)*n(j)
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T_ij = n(i)*n(j) - Delta_ij
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Pi_ij = T_ij
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else
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Delta_ij = 0d0
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T_ij = 0d0
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Pi_ij = 0d0
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endif
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EJ_PNOF2 = EJ_PNOF2 - 2d0*Delta_ij*Jint(i,j)
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EK_PNOF2 = EK_PNOF2 + Delta_ij*Kint(i,j)
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EL_PNOF2 = EL_PNOF2 + Pi_ij*Lint(i,j)
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enddo
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enddo
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! *************
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! *** PNOF3 ***
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! *************
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EJ_PNOF3 = 0d0
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EK_PNOF3 = 0d0
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EL_PNOF3 = 0d0
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do i=1,nMO
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do j=1,nMO
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if(i == j) then
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Delta_ij = n(i)*n(j)
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Pi_ij = sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
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Delta_ij = h(i)*h(j)
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Pi_ij = n(i)*n(j) - sqrt(n(i)*n(j))
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elseif(i <= FL .and. j > FL) then
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Delta_ij = n(j)*h(i)*(1d0 - SF)/SF
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Pi_ij = n(i)*n(j) - sqrt(n(i)*n(j)) - sqrt(n(j)*h(i))
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elseif(i > FL .and. j <= FL) then
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Delta_ij = n(i)*h(j)*(1d0 - SF)/SF
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Pi_ij = n(i)*n(j) - sqrt(n(i)*n(j)) - sqrt(n(i)*h(j))
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elseif(i > FL .and. j > FL) then
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Delta_ij = n(i)*n(j)
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Pi_ij = n(i)*n(j) + sqrt(n(i)*n(j))
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else
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Delta_ij = 0d0
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Pi_ij = 0d0
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endif
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EJ_PNOF3 = EJ_PNOF3 - Delta_ij*Jint(i,j)
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EK_PNOF3 = EK_PNOF3
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EL_PNOF3 = EL_PNOF3 + Pi_ij*Lint(i,j)
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enddo
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enddo
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! *************
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! *** PNOF4 ***
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! *************
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EJ_PNOF4 = 0d0
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EK_PNOF4 = 0d0
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EL_PNOF4 = 0d0
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do i=1,nMO
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do j=1,nMO
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if(i == j) then
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Delta_ij = n(i)*n(j)
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Pi_ij = sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
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Delta_ij = h(i)*h(j)
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Pi_ij = - sqrt(h(i)*h(j))
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elseif(i <= FL .and. j > FL) then
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Delta_ij = n(j)*h(i)*(1d0 - SF)/SF
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Pi_ij = - sqrt( (h(i)*n(j)/SF) * (n(i)-n(j)+h(i)*n(j)/SF))
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elseif(i > FL .and. j <= FL) then
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Delta_ij = n(i)*h(j)*(1d0 - SF)/SF
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Pi_ij = - sqrt( (h(j)*n(i)/SF) * (n(j)-n(i)+h(j)*n(i)/SF))
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elseif(i > FL .and. j >= FL) then
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Delta_ij = n(i)*n(j)
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Pi_ij = sqrt(n(i)*n(j))
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else
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Delta_ij = 0d0
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Pi_ij = 0d0
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endif
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EJ_PNOF4 = EJ_PNOF4 - 2d0*Delta_ij*Jint(i,j)
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EK_PNOF4 = EK_PNOF4 + Delta_ij*Kint(i,j)
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EL_PNOF4 = EL_PNOF4 + Pi_ij*Lint(i,j)
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enddo
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enddo
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! **************
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! *** PNOF6d ***
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! **************
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EJ_PNOF6d = 0d0
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EK_PNOF6d = 0d0
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EL_PNOF6d = 0d0
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do i=1,nMO
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do j=1,nMO
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if(i == j) then
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Delta_ij = n(i)*n(j)
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Pi_ij = sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
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Delta_ij = h(i)*h(j)*exp(-2d0*SF)
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Pi_ij = - sqrt(h(i)*h(j))*exp(-SF)
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elseif(i <= FL .and. j > FL) then
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Delta_ij = gam(i)*gam(j)/Sd
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Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sd) * (n(j)*h(i) + gam(i)*gam(j)/Sd))
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elseif(i > FL .and. j <= FL) then
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Delta_ij = gam(i)*gam(j)/Sd
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Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sd) * (n(j)*h(i) + gam(i)*gam(j)/Sd))
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elseif(i > FL .and. j >= FL) then
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Delta_ij = n(i)*n(j)*exp(-2d0*SF)
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Pi_ij = sqrt(n(i)*n(j))*exp(-SF)
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else
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Delta_ij = 0d0
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Pi_ij = 0d0
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endif
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EJ_PNOF6d = EJ_PNOF6d - 2d0*Delta_ij*Jint(i,j)
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EK_PNOF6d = EK_PNOF6d + Delta_ij*Kint(i,j)
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EL_PNOF6d = EL_PNOF6d + Pi_ij*Lint(i,j)
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enddo
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enddo
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! **************
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! *** PNOF6u ***
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! **************
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EJ_PNOF6u = 0d0
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EK_PNOF6u = 0d0
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EL_PNOF6u = 0d0
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do i=1,nMO
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do j=1,nMO
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if(i == j) then
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Delta_ij = n(i)*n(j)
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Pi_ij = sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
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Delta_ij = h(i)*h(j)*exp(-2d0*SF)
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Pi_ij = - sqrt(h(i)*h(j))*exp(-SF)
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elseif(i <= FL .and. j > FL) then
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Delta_ij = gam(i)*gam(j)/Su
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Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Su) * (n(j)*h(i) + gam(i)*gam(j)/Su))
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elseif(i > FL .and. j <= FL) then
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Delta_ij = gam(i)*gam(j)/Su
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Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Su) * (n(j)*h(i) + gam(i)*gam(j)/Su))
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elseif(i > FL .and. j >= FL) then
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Delta_ij = n(i)*n(j)*exp(-2d0*SF)
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Pi_ij = sqrt(n(i)*n(j))*exp(-SF)
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else
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Delta_ij = 0d0
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Pi_ij = 0d0
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endif
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EJ_PNOF6u = EJ_PNOF6u - 2d0*Delta_ij*Jint(i,j)
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EK_PNOF6u = EK_PNOF6u + Delta_ij*Kint(i,j)
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EL_PNOF6u = EL_PNOF6u + Pi_ij*Lint(i,j)
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enddo
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enddo
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! **************
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! *** PNOF6h ***
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! **************
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EJ_PNOF6h = 0d0
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EK_PNOF6h = 0d0
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EL_PNOF6h = 0d0
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do i=1,nMO
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do j=1,nMO
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if(i == j) then
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Delta_ij = n(i)*n(j)
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Pi_ij = sqrt(n(i)*n(j))
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elseif(i <= FL .and. j <= FL) then
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Delta_ij = h(i)*h(j)*exp(-2d0*SF)
|
||
|
|
Pi_ij = - sqrt(h(i)*h(j))*exp(-SF)
|
||
|
|
|
||
|
|
elseif(i <= FL .and. j > FL) then
|
||
|
|
|
||
|
|
Delta_ij = gam(i)*gam(j)/Sh
|
||
|
|
Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sh) * (n(j)*h(i) + gam(i)*gam(j)/Sh))
|
||
|
|
|
||
|
|
elseif(i > FL .and. j <= FL) then
|
||
|
|
|
||
|
|
Delta_ij = gam(i)*gam(j)/Sh
|
||
|
|
Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sh) * (n(j)*h(i) + gam(i)*gam(j)/Sh))
|
||
|
|
|
||
|
|
elseif(i > FL .and. j >= FL) then
|
||
|
|
|
||
|
|
Delta_ij = n(i)*n(j)*exp(-2d0*SF)
|
||
|
|
Pi_ij = sqrt(n(i)*n(j))*exp(-SF)
|
||
|
|
|
||
|
|
else
|
||
|
|
|
||
|
|
Delta_ij = 0d0
|
||
|
|
Pi_ij = 0d0
|
||
|
|
|
||
|
|
endif
|
||
|
|
|
||
|
|
EJ_PNOF6h = EJ_PNOF6h - 2d0*Delta_ij*Jint(i,j)
|
||
|
|
EK_PNOF6h = EK_PNOF6h + Delta_ij*Kint(i,j)
|
||
|
|
EL_PNOF6h = EL_PNOF6h + Pi_ij*Lint(i,j)
|
||
|
|
|
||
|
|
enddo
|
||
|
|
enddo
|
||
|
|
|
||
|
|
! Add the SD part
|
||
|
|
|
||
|
|
EJ_PNOF2 = EJ_SD + EJ_PNOF2
|
||
|
|
EJ_PNOF3 = EJ_SD + EJ_PNOF3
|
||
|
|
EJ_PNOF4 = EJ_SD + EJ_PNOF4
|
||
|
|
! EJ_PNOF5 = EJ_SD + EJ_PNOF5
|
||
|
|
EJ_PNOF6d = EJ_SD + EJ_PNOF6d
|
||
|
|
EJ_PNOF6u = EJ_SD + EJ_PNOF6u
|
||
|
|
EJ_PNOF6h = EJ_SD + EJ_PNOF6h
|
||
|
|
! EJ_PNOF7 = EJ_SD + EJ_PNOF7
|
||
|
|
|
||
|
|
EK_PNOF2 = EK_SD + EK_PNOF2
|
||
|
|
EK_PNOF3 = EK_SD + EK_PNOF3
|
||
|
|
EK_PNOF4 = EK_SD + EK_PNOF4
|
||
|
|
! EK_PNOF5 = EK_SD + EK_PNOF5
|
||
|
|
EK_PNOF6d = EK_SD + EK_PNOF6d
|
||
|
|
EK_PNOF6u = EK_SD + EK_PNOF6u
|
||
|
|
EK_PNOF6h = EK_SD + EK_PNOF6h
|
||
|
|
! EK_PNOF7 = EK_SD + EK_PNOF7
|
||
|
|
|
||
|
|
! Compute total energies
|
||
|
|
|
||
|
|
E_PNOF2 = ET + EV + EJ_PNOF2 + EK_PNOF2 + EL_PNOF2
|
||
|
|
E_PNOF3 = ET + EV + EJ_PNOF3 + EK_PNOF3 + EL_PNOF3
|
||
|
|
E_PNOF4 = ET + EV + EJ_PNOF4 + EK_PNOF4 + EL_PNOF4
|
||
|
|
! E_PNOF5 = ET + EV + EJ_PNOF5 + EK_PNOF5 + EL_PNOF5
|
||
|
|
E_PNOF6d = ET + EV + EJ_PNOF6d + EK_PNOF6d + EL_PNOF6d
|
||
|
|
E_PNOF6u = ET + EV + EJ_PNOF6u + EK_PNOF6u + EL_PNOF6u
|
||
|
|
E_PNOF6h = ET + EV + EJ_PNOF6h + EK_PNOF6h + EL_PNOF6h
|
||
|
|
! E_PNOF7 = ET + EV + EJ_PNOF7 + EK_PNOF7 + EL_PNOF7
|
||
|
|
|
||
|
|
! Dump energies
|
||
|
|
|
||
|
|
print*, '*******************************'
|
||
|
|
print*, '*** JKL NOFT functionals ***'
|
||
|
|
print*, '*******************************'
|
||
|
|
print*, ''
|
||
|
|
print*, '*** Coulomb energies ***'
|
||
|
|
print*, 'Coulomb PNOF2 energy = ',EJ_PNOF2
|
||
|
|
print*, 'Coulomb PNOF3 energy = ',EJ_PNOF3
|
||
|
|
print*, 'Coulomb PNOF4 energy = ',EJ_PNOF4
|
||
|
|
! print*, 'Coulomb PNOF5 energy = ',EJ_PNOF5
|
||
|
|
print*, 'Coulomb PNOF6d energy = ',EJ_PNOF6d
|
||
|
|
print*, 'Coulomb PNOF6u energy = ',EJ_PNOF6u
|
||
|
|
print*, 'Coulomb PNOF6h energy = ',EJ_PNOF6h
|
||
|
|
! print*, 'Coulomb PNOF7 energy = ',EJ_PNOF7
|
||
|
|
print*, ''
|
||
|
|
print*, '*** Exchange energies ***'
|
||
|
|
print*, 'Exchange PNOF2 energy = ',EK_PNOF2
|
||
|
|
print*, 'Exchange PNOF3 energy = ',EK_PNOF3
|
||
|
|
print*, 'Exchange PNOF4 energy = ',EK_PNOF4
|
||
|
|
! print*, 'Exchange PNOF5 energy = ',EK_PNOF5
|
||
|
|
print*, 'Exchange PNOF6d energy = ',EK_PNOF6d
|
||
|
|
print*, 'Exchange PNOF6u energy = ',EK_PNOF6u
|
||
|
|
print*, 'Exchange PNOF6h energy = ',EK_PNOF6h
|
||
|
|
! print*, 'Exchange PNOF7 energy = ',EK_PNOF7
|
||
|
|
print*, ''
|
||
|
|
print*, '*** Time-inversion energies ***'
|
||
|
|
print*, 'Time-inversion PNOF2 energy = ',EL_PNOF2
|
||
|
|
print*, 'Time-inversion PNOF3 energy = ',EL_PNOF3
|
||
|
|
print*, 'Time-inversion PNOF4 energy = ',EL_PNOF4
|
||
|
|
! print*, 'Time-inversion PNOF5 energy = ',EL_PNOF5
|
||
|
|
print*, 'Time-inversion PNOF6d energy = ',EL_PNOF6d
|
||
|
|
print*, 'Time-inversion PNOF6u energy = ',EL_PNOF6u
|
||
|
|
print*, 'Time-inversion PNOF6h energy = ',EL_PNOF6h
|
||
|
|
! print*, 'Time-inversion PNOF7 energy = ',EL_PNOF7
|
||
|
|
print*, ''
|
||
|
|
print*, '*** Two-electron energies ***'
|
||
|
|
print*, 'J+K+L PNOF2 energy = ',EJ_PNOF2 + EK_PNOF2 + EL_PNOF2
|
||
|
|
print*, 'J+K+L PNOF3 energy = ',EJ_PNOF3 + EK_PNOF3 + EL_PNOF3
|
||
|
|
print*, 'J+K+L PNOF4 energy = ',EJ_PNOF4 + EK_PNOF4 + EL_PNOF4
|
||
|
|
! print*, 'J+K+L PNOF5 energy = ',EJ_PNOF5 + EK_PNOF5 + EL_PNOF5
|
||
|
|
print*, 'J+K+L PNOF6d energy = ',EJ_PNOF6d + EK_PNOF6d + EL_PNOF6d
|
||
|
|
print*, 'J+K+L PNOF6u energy = ',EJ_PNOF6u + EK_PNOF6u + EL_PNOF6u
|
||
|
|
print*, 'J+K+L PNOF6h energy = ',EJ_PNOF6h + EK_PNOF6h + EL_PNOF6h
|
||
|
|
! print*, 'J+K+L PNOF7 energy = ',EJ_PNOF7 + EK_PNOF7 + EL_PNOF7
|
||
|
|
print*, ''
|
||
|
|
print*, '*** Total energies ***'
|
||
|
|
print*, 'Total PNOF2 energy = ',E_PNOF2
|
||
|
|
print*, 'Total PNOF3 energy = ',E_PNOF3
|
||
|
|
print*, 'Total PNOF4 energy = ',E_PNOF4
|
||
|
|
! print*, 'Total PNOF5 energy = ',E_PNOF5
|
||
|
|
print*, 'Total PNOF6d energy = ',E_PNOF6d
|
||
|
|
print*, 'Total PNOF6u energy = ',E_PNOF6u
|
||
|
|
print*, 'Total PNOF6h energy = ',E_PNOF6h
|
||
|
|
! print*, 'Total PNOF7 energy = ',E_PNOF7
|
||
|
|
print*, ''
|
||
|
|
|
||
|
|
end subroutine NOFT_JKLfunc
|
||
|
|
|