mirror of https://github.com/pfloos/quack
168 lines
4.2 KiB
Fortran
168 lines
4.2 KiB
Fortran
subroutine UMP2(dotest,nBas,nC,nO,nV,nR,ERI_aa,ERI_ab,ERI_bb,ENuc,EUHF,eHF,Ec)
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! Perform unrestricted second-order Moller-Plesset calculation
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implicit none
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include 'parameters.h'
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! Input variables
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logical,intent(in) :: dotest
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integer,intent(in) :: nBas
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integer,intent(in) :: nC(nspin)
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integer,intent(in) :: nO(nspin)
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integer,intent(in) :: nV(nspin)
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integer,intent(in) :: nR(nspin)
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double precision,intent(in) :: ENuc
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double precision,intent(in) :: EUHF
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double precision,intent(in) :: ERI_aa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_ab(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: eHF(nBas,nspin)
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! Local variables
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integer :: bra,ket
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integer :: i,j,a,b
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double precision :: eps
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double precision :: Edaa,Exaa,Ecaa
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double precision :: Edab,Exab,Ecab
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double precision :: Edbb,Exbb,Ecbb
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double precision :: Ed,Ex
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! Output variables
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double precision,intent(out) :: Ec(nsp)
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! Hello world
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write(*,*)
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write(*,*)'********************************'
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write(*,*)'* Unrestricted MP2 Calculation *'
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write(*,*)'********************************'
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write(*,*)
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!---------------------!
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! Compute UMP2 energy |
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!---------------------!
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! aaaa block
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bra = 1
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ket = 1
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Edaa = 0d0
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Exaa = 0d0
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do i=nC(bra)+1,nO(bra)
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do a=nO(bra)+1,nBas-nR(bra)
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do j=nC(ket)+1,nO(ket)
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do b=nO(ket)+1,nBas-nR(ket)
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eps = eHF(i,bra) + eHF(j,ket) - eHF(a,bra) - eHF(b,ket)
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Edaa = Edaa + 0.5d0*ERI_aa(i,j,a,b)*ERI_aa(i,j,a,b)/eps
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Exaa = Exaa - 0.5d0*ERI_aa(i,j,a,b)*ERI_aa(i,j,b,a)/eps
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end do
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end do
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end do
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end do
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Ecaa = Edaa + Exaa
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Ec(1) = Ecaa
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! aabb block
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bra = 1
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ket = 2
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Edab = 0d0
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Exab = 0d0
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do i=nC(bra)+1,nO(bra)
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do a=nO(bra)+1,nBas-nR(bra)
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do j=nC(ket)+1,nO(ket)
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do b=nO(ket)+1,nBas-nR(ket)
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eps = eHF(i,bra) + eHF(j,ket) - eHF(a,bra) - eHF(b,ket)
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Edab = Edab + ERI_ab(i,j,a,b)*ERI_ab(i,j,a,b)/eps
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end do
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end do
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end do
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end do
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Ecab = Edab + Exab
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Ec(2) = Ecab
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! bbbb block
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bra = 2
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ket = 2
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Edbb = 0d0
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Exbb = 0d0
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do i=nC(bra)+1,nO(bra)
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do a=nO(bra)+1,nBas-nR(bra)
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do j=nC(ket)+1,nO(ket)
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do b=nO(ket)+1,nBas-nR(ket)
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eps = eHF(i,bra) + eHF(j,ket) - eHF(a,bra) - eHF(b,ket)
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Edbb = Edbb + 0.5d0*ERI_bb(i,j,a,b)*ERI_bb(i,j,a,b)/eps
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Exbb = Exbb - 0.5d0*ERI_bb(i,j,a,b)*ERI_bb(i,j,b,a)/eps
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end do
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end do
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end do
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end do
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Ecbb = Edbb + Exbb
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Ec(3) = Ecbb
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! Final flush
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Ed = Edaa + Edab + Edbb
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Ex = Exaa + Exab + Exbb
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write(*,*)
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write(*,'(A32)') '--------------------------'
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write(*,'(A32)') ' MP2 calculation '
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write(*,'(A32)') '--------------------------'
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write(*,'(A32,1X,F16.10)') ' MP2 correlation energy = ',sum(Ec(:))
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write(*,'(A32,1X,F16.10)') ' alpha-alpha = ',Ecaa
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write(*,'(A32,1X,F16.10)') ' alpha-beta = ',Ecab
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write(*,'(A32,1X,F16.10)') ' beta-beta = ',Ecbb
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write(*,*)
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write(*,'(A32,1X,F16.10)') ' Direct part = ',Ed
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write(*,'(A32,1X,F16.10)') ' alpha-alpha = ',Edaa
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write(*,'(A32,1X,F16.10)') ' alpha-beta = ',Edab
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write(*,'(A32,1X,F16.10)') ' beta-beta = ',Edbb
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write(*,*)
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write(*,'(A32,1X,F16.10)') ' Exchange part = ',Ex
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write(*,'(A32,1X,F16.10)') ' alpha-alpha = ',Exaa
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write(*,'(A32,1X,F16.10)') ' alpha-beta = ',Exab
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write(*,'(A32,1X,F16.10)') ' beta-beta = ',Exbb
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write(*,'(A32)') '--------------------------'
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write(*,'(A32,1X,F16.10)') ' MP2 electronic energy = ', EUHF + sum(Ec(:))
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write(*,'(A32,1X,F16.10)') ' MP2 total energy = ',ENuc + EUHF + sum(Ec(:))
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write(*,'(A32)') '--------------------------'
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write(*,*)
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if(dotest) then
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call dump_test_value('U','MP2 correlation energy',sum(Ec))
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end if
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end subroutine
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