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Pierre-Francois Loos 2021-03-07 17:17:18 +01:00
parent 7fd5abe76f
commit 3ced7a8846
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subroutine UMP2(nBas,nC,nO,nV,nR,ERI_aa,ERI_ab,ERI_bb,ENuc,EHF,e,Ec)
! Perform unrestricted second-order Moller-Plesset calculation
implicit none
include 'parameters.h'
! Input variables
integer,intent(in) :: nBas
integer,intent(in) :: nC(nspin)
integer,intent(in) :: nO(nspin)
integer,intent(in) :: nV(nspin)
integer,intent(in) :: nR(nspin)
double precision,intent(in) :: ENuc
double precision,intent(in) :: EHF
double precision,intent(in) :: ERI_aa(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_ab(nBas,nBas,nBas,nBas)
double precision,intent(in) :: ERI_bb(nBas,nBas,nBas,nBas)
double precision,intent(in) :: e(nBas,nspin)
! Local variables
integer :: bra,ket
integer :: i,j,a,b
double precision :: eps
double precision :: Edaa,Exaa,Ecaa
double precision :: Edab,Exab,Ecab
double precision :: Edbb,Exbb,Ecbb
double precision :: Ed,Ex
! Output variables
double precision,intent(out) :: Ec
! Hello world
write(*,*)
write(*,*)'********************************************************'
write(*,*)'| Unrestricted second-order Moller-Plesset calculation |'
write(*,*)'********************************************************'
write(*,*)
!---------------------!
! Compute UMP2 energy |
!---------------------!
! aaaa block
bra = 1
ket = 1
Edaa = 0d0
Exaa = 0d0
do i=nC(bra)+1,nO(bra)
do a=nO(bra)+1,nBas-nR(bra)
do j=nC(ket)+1,nO(ket)
do b=nO(ket)+1,nBas-nR(ket)
eps = e(i,bra) + e(j,ket) - e(a,bra) - e(b,ket)
Edaa = Edaa + 0.5d0*ERI_aa(i,j,a,b)*ERI_aa(i,j,a,b)/eps
Exaa = Exaa - 0.5d0*ERI_aa(i,j,a,b)*ERI_aa(i,j,b,a)/eps
enddo
enddo
enddo
enddo
Ecaa = Edaa + Exaa
! aabb block
bra = 1
ket = 2
Edab = 0d0
Exab = 0d0
do i=nC(bra)+1,nO(bra)
do a=nO(bra)+1,nBas-nR(bra)
do j=nC(ket)+1,nO(ket)
do b=nO(ket)+1,nBas-nR(ket)
eps = e(i,bra) + e(j,ket) - e(a,bra) - e(b,ket)
Edab = Edab + ERI_ab(i,j,a,b)*ERI_ab(i,j,a,b)/eps
enddo
enddo
enddo
enddo
Ecab = Edab + Exab
! bbbb block
bra = 2
ket = 2
Edbb = 0d0
Exbb = 0d0
do i=nC(bra)+1,nO(bra)
do a=nO(bra)+1,nBas-nR(bra)
do j=nC(ket)+1,nO(ket)
do b=nO(ket)+1,nBas-nR(ket)
eps = e(i,bra) + e(j,ket) - e(a,bra) - e(b,ket)
Edbb = Edbb + 0.5d0*ERI_bb(i,j,a,b)*ERI_bb(i,j,a,b)/eps
Exbb = Exbb - 0.5d0*ERI_bb(i,j,a,b)*ERI_bb(i,j,b,a)/eps
enddo
enddo
enddo
enddo
Ecbb = Edbb + Exbb
! Final flush
Ed = Edaa + Edab + Edbb
Ex = Exaa + Exab + Exbb
Ec = Ed + Ex
write(*,*)
write(*,'(A32)') '--------------------------'
write(*,'(A32)') ' MP2 calculation '
write(*,'(A32)') '--------------------------'
write(*,'(A32,1X,F16.10)') ' MP2 correlation energy = ',Ec
write(*,'(A32,1X,F16.10)') ' alpha-alpha = ',Ecaa
write(*,'(A32,1X,F16.10)') ' alpha-beta = ',Ecab
write(*,'(A32,1X,F16.10)') ' beta-beta = ',Ecbb
write(*,*)
write(*,'(A32,1X,F16.10)') ' Direct part = ',Ed
write(*,'(A32,1X,F16.10)') ' alpha-alpha = ',Edaa
write(*,'(A32,1X,F16.10)') ' alpha-beta = ',Edab
write(*,'(A32,1X,F16.10)') ' beta-beta = ',Edbb
write(*,*)
write(*,'(A32,1X,F16.10)') ' Exchange part = ',Ex
write(*,'(A32,1X,F16.10)') ' alpha-alpha = ',Exaa
write(*,'(A32,1X,F16.10)') ' alpha-beta = ',Exab
write(*,'(A32,1X,F16.10)') ' beta-beta = ',Exbb
write(*,'(A32)') '--------------------------'
write(*,'(A32,1X,F16.10)') ' MP2 electronic energy = ', EHF + Ec
write(*,'(A32,1X,F16.10)') ' MP2 total energy = ',ENuc + EHF + Ec
write(*,'(A32)') '--------------------------'
write(*,*)
end subroutine UMP2