mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-27 06:43:48 +01:00
47 lines
928 B
Fortran
47 lines
928 B
Fortran
|
subroutine NOFT_PT2(nMO,FL,n)
|
||
|
|
! Compute the PT2 correction from NOFT
|
||
|
|
END_DOC
|
||
|
|
|
||
|
|
PROVIDE mo_bielec_integrals_in_map
|
||
|
|
|
||
|
|
! Input variables
|
||
|
|
|
||
|
|
integer,intent(in) :: nMO,FL
|
||
|
|
double precision,intent(in) :: n(nMO)
|
||
|
|
|
||
|
|
! Local variables
|
||
|
|
|
||
|
|
integer :: i,j,a,b
|
||
|
|
double precision :: EPT1,EPT2
|
||
|
|
double precision :: get_mo_bielec_integral
|
||
|
|
|
||
|
|
! memory allocation
|
||
|
|
|
||
|
|
! Useful quantities
|
||
|
|
|
||
|
|
EPT2 = 0d0
|
||
|
|
|
||
|
|
! do i=1,FL
|
||
|
|
! do j=1,FL
|
||
|
|
! do a=FL+1,nMO
|
||
|
|
! do b=FL+1,nMO
|
||
|
|
|
||
|
|
! enddo
|
||
|
|
! enddo
|
||
|
|
! enddo
|
||
|
|
! enddo
|
||
|
|
|
||
|
|
! Dump energies
|
||
|
|
|
||
|
|
print*, '*******************************'
|
||
|
|
print*, '*** PT2 NOFT corrections ***'
|
||
|
|
print*, '*******************************'
|
||
|
|
print*, ''
|
||
|
|
print*, 'Total PT1 energy = ',E_PT1
|
||
|
|
print*, 'Total PT2 energy = ',E_PT2
|
||
|
|
print*, 'Total PT1+PT2 energy = ',E_PT1 + E_PT2
|
||
|
|
print*, ''
|
||
|
|
|
||
|
|
end subroutine NOFT_PT2
|
||
|
|
|