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quantum_package/plugins/NOFT/NOFT_JKLfunc.irp.f
Pierre-Francois Loos e89d623be5 NOFT (#73) 
* Fixed travis

* NOFT by T2

* Bug with n_tasks_max
2018-09-19 10:08:07 +02:00

485 lines
12 KiB
Fortran
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subroutine NOFT_JKLfunc(nMO,FL,ET,EV,n)
! JKL-only functionals for NOFT
END_DOC
PROVIDE mo_bielec_integrals_in_map
! Input variables
integer,intent(in) :: nMO,FL
double precision,intent(in) :: ET,EV
double precision,intent(in) :: n(nMO)
! Local variables
integer :: i,j
double precision :: EJ_SD,EK_SD
double precision :: EJ_PNOF2,EJ_PNOF3,EJ_PNOF4,EJ_PNOF5,EJ_PNOF6d,EJ_PNOF6u,EJ_PNOF6h,EJ_PNOF7
double precision :: EK_PNOF2,EK_PNOF3,EK_PNOF4,EK_PNOF5,EK_PNOF6d,EK_PNOF6u,EK_PNOF6h,EK_PNOF7
double precision :: EL_PNOF2,EL_PNOF3,EL_PNOF4,EL_PNOF5,EL_PNOF6d,EL_PNOF6u,EL_PNOF6h,EL_PNOF7
double precision :: E_PNOF2,E_PNOF3,E_PNOF4,E_PNOF5,E_PNOF6d,E_PNOF6u,E_PNOF6h,E_PNOF7
double precision :: get_mo_bielec_integral
double precision :: SF,Sd,Su,Sh,Delta_ij,T_ij,Pi_ij
double precision,allocatable :: h(:),kappa(:),gam(:),Jint(:,:),Kint(:,:),Lint(:,:)
! memory allocation
allocate(h(nMO),kappa(nMO),gam(nMO),Jint(nMO,nMO),Kint(nMO,nMO),Lint(nMO,nMO))
! Useful quantities
h(1:nMO) = 1d0 - n(1:nMO)
SF = 0d0
do i=1,FL
SF = SF + h(i)
enddo
! Useful quantities for PNOF6
do i=1,FL
kappa(i) = h(i)*exp(-SF)
enddo
do i=FL+1,nMO
kappa(i) = n(i)*exp(-SF)
enddo
gam(:) = 0d0
do i=1,nMO
do j=i,FL
gam(i) = gam(i) + kappa(j)
enddo
gam(i) = n(i)*h(i) + kappa(i)*kappa(i) - kappa(i)*gam(i)
enddo
Sd = 0d0
do i=1,FL
Sd = Sd + gam(i)
enddo
Su = 0d0
do i=FL+1,nMO
Su = Su + gam(i)
enddo
Sh = 0.5d0*(Sd + Su)
! Coulomb, exchange and time-inversion integrals
do i=1,nMO
do j=1,nMO
Jint(i,j) = get_mo_bielec_integral(i,j,i,j,mo_integrals_map)
Kint(i,j) = get_mo_bielec_integral(i,j,j,i,mo_integrals_map)
Lint(i,j) = get_mo_bielec_integral(i,i,j,j,mo_integrals_map)
enddo
enddo
!****************************************
!*** Coulomb and exchange parts of SD ***
!****************************************
EJ_SD = +2d0*dot_product(n,matmul(Jint,n))
EK_SD = -1d0*dot_product(n,matmul(Kint,n))
! *************
! *** PNOF2 ***
! *************
EJ_PNOF2 = 0d0
EK_PNOF2 = 0d0
EL_PNOF2 = 0d0
do i=1,nMO
do j=1,nMO
if(i == j) then
Delta_ij = n(i)*n(j)
T_ij = 0d0
Pi_ij = sqrt(n(i)*n(j))
elseif(i <= FL .and. j <= FL) then
Delta_ij = h(i)*h(j)
T_ij = n(i)*n(j) - Delta_ij
Pi_ij = sqrt(n(i)*n(j)) + sqrt(h(i)*h(j)) + T_ij
elseif(i <= FL .and. j > FL) then
Delta_ij = n(j)*h(i)*(1d0 - SF)/SF
T_ij = n(i)*n(j) - Delta_ij
Pi_ij = sqrt(n(i)*n(j)) - sqrt(n(j)*h(i)) + T_ij
elseif(i > FL .and. j <= FL) then
Delta_ij = n(i)*h(j)*(1d0 - SF)/SF
T_ij = n(i)*n(j) - Delta_ij
Pi_ij = sqrt(n(i)*n(j)) - sqrt(n(i)*h(j)) + T_ij
elseif(i > FL .and. j > FL) then
Delta_ij = n(i)*n(j)
T_ij = n(i)*n(j) - Delta_ij
Pi_ij = T_ij
else
Delta_ij = 0d0
T_ij = 0d0
Pi_ij = 0d0
endif
EJ_PNOF2 = EJ_PNOF2 - 2d0*Delta_ij*Jint(i,j)
EK_PNOF2 = EK_PNOF2 + Delta_ij*Kint(i,j)
EL_PNOF2 = EL_PNOF2 + Pi_ij*Lint(i,j)
enddo
enddo
! *************
! *** PNOF3 ***
! *************
EJ_PNOF3 = 0d0
EK_PNOF3 = 0d0
EL_PNOF3 = 0d0
do i=1,nMO
do j=1,nMO
if(i == j) then
Delta_ij = n(i)*n(j)
Pi_ij = sqrt(n(i)*n(j))
elseif(i <= FL .and. j <= FL) then
Delta_ij = h(i)*h(j)
Pi_ij = n(i)*n(j) - sqrt(n(i)*n(j))
elseif(i <= FL .and. j > FL) then
Delta_ij = n(j)*h(i)*(1d0 - SF)/SF
Pi_ij = n(i)*n(j) - sqrt(n(i)*n(j)) - sqrt(n(j)*h(i))
elseif(i > FL .and. j <= FL) then
Delta_ij = n(i)*h(j)*(1d0 - SF)/SF
Pi_ij = n(i)*n(j) - sqrt(n(i)*n(j)) - sqrt(n(i)*h(j))
elseif(i > FL .and. j > FL) then
Delta_ij = n(i)*n(j)
Pi_ij = n(i)*n(j) + sqrt(n(i)*n(j))
else
Delta_ij = 0d0
Pi_ij = 0d0
endif
EJ_PNOF3 = EJ_PNOF3 - Delta_ij*Jint(i,j)
EK_PNOF3 = EK_PNOF3
EL_PNOF3 = EL_PNOF3 + Pi_ij*Lint(i,j)
enddo
enddo
! *************
! *** PNOF4 ***
! *************
EJ_PNOF4 = 0d0
EK_PNOF4 = 0d0
EL_PNOF4 = 0d0
do i=1,nMO
do j=1,nMO
if(i == j) then
Delta_ij = n(i)*n(j)
Pi_ij = sqrt(n(i)*n(j))
elseif(i <= FL .and. j <= FL) then
Delta_ij = h(i)*h(j)
Pi_ij = - sqrt(h(i)*h(j))
elseif(i <= FL .and. j > FL) then
Delta_ij = n(j)*h(i)*(1d0 - SF)/SF
Pi_ij = - sqrt( (h(i)*n(j)/SF) * (n(i)-n(j)+h(i)*n(j)/SF))
elseif(i > FL .and. j <= FL) then
Delta_ij = n(i)*h(j)*(1d0 - SF)/SF
Pi_ij = - sqrt( (h(j)*n(i)/SF) * (n(j)-n(i)+h(j)*n(i)/SF))
elseif(i > FL .and. j >= FL) then
Delta_ij = n(i)*n(j)
Pi_ij = sqrt(n(i)*n(j))
else
Delta_ij = 0d0
Pi_ij = 0d0
endif
EJ_PNOF4 = EJ_PNOF4 - 2d0*Delta_ij*Jint(i,j)
EK_PNOF4 = EK_PNOF4 + Delta_ij*Kint(i,j)
EL_PNOF4 = EL_PNOF4 + Pi_ij*Lint(i,j)
enddo
enddo
! **************
! *** PNOF6d ***
! **************
EJ_PNOF6d = 0d0
EK_PNOF6d = 0d0
EL_PNOF6d = 0d0
do i=1,nMO
do j=1,nMO
if(i == j) then
Delta_ij = n(i)*n(j)
Pi_ij = sqrt(n(i)*n(j))
elseif(i <= FL .and. j <= FL) then
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)/Sd
Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sd) * (n(j)*h(i) + gam(i)*gam(j)/Sd))
elseif(i > FL .and. j <= FL) then
Delta_ij = gam(i)*gam(j)/Sd
Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Sd) * (n(j)*h(i) + gam(i)*gam(j)/Sd))
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_PNOF6d = EJ_PNOF6d - 2d0*Delta_ij*Jint(i,j)
EK_PNOF6d = EK_PNOF6d + Delta_ij*Kint(i,j)
EL_PNOF6d = EL_PNOF6d + Pi_ij*Lint(i,j)
enddo
enddo
! **************
! *** PNOF6u ***
! **************
EJ_PNOF6u = 0d0
EK_PNOF6u = 0d0
EL_PNOF6u = 0d0
do i=1,nMO
do j=1,nMO
if(i == j) then
Delta_ij = n(i)*n(j)
Pi_ij = sqrt(n(i)*n(j))
elseif(i <= FL .and. j <= FL) then
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)/Su
Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Su) * (n(j)*h(i) + gam(i)*gam(j)/Su))
elseif(i > FL .and. j <= FL) then
Delta_ij = gam(i)*gam(j)/Su
Pi_ij = - sqrt( (n(i)*h(j) + gam(i)*gam(j)/Su) * (n(j)*h(i) + gam(i)*gam(j)/Su))
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_PNOF6u = EJ_PNOF6u - 2d0*Delta_ij*Jint(i,j)
EK_PNOF6u = EK_PNOF6u + Delta_ij*Kint(i,j)
EL_PNOF6u = EL_PNOF6u + Pi_ij*Lint(i,j)
enddo
enddo
! **************
! *** PNOF6h ***
! **************
EJ_PNOF6h = 0d0
EK_PNOF6h = 0d0
EL_PNOF6h = 0d0
do i=1,nMO
do j=1,nMO
if(i == j) then
Delta_ij = n(i)*n(j)
Pi_ij = sqrt(n(i)*n(j))
elseif(i <= FL .and. j <= FL) then
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
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