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quantum_package/plugins/NOFT/NOFT_PT2.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

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