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47 lines
928 B
Fortran
47 lines
928 B
Fortran
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subroutine NOFT_PT2(nMO,FL,n)
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! Compute the PT2 correction from 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) :: n(nMO)
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! Local variables
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integer :: i,j,a,b
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double precision :: EPT1,EPT2
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double precision :: get_mo_bielec_integral
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! memory allocation
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! Useful quantities
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EPT2 = 0d0
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! do i=1,FL
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! do j=1,FL
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! do a=FL+1,nMO
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! do b=FL+1,nMO
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! enddo
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! enddo
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! enddo
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! enddo
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! Dump energies
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print*, '*******************************'
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print*, '*** PT2 NOFT corrections ***'
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print*, '*******************************'
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print*, ''
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print*, 'Total PT1 energy = ',E_PT1
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print*, 'Total PT2 energy = ',E_PT2
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print*, 'Total PT1+PT2 energy = ',E_PT1 + E_PT2
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print*, ''
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end subroutine NOFT_PT2
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