mirror of
https://github.com/pfloos/quack
synced 2024-09-01 17:13:45 +02:00
161 lines
4.1 KiB
Fortran
161 lines
4.1 KiB
Fortran
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(nsp)
|
|
|
|
! 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
|
|
Ec(1) = Ecaa
|
|
|
|
! 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
|
|
Ec(2) = Ecab
|
|
|
|
! 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
|
|
Ec(3) = Ecbb
|
|
|
|
! Final flush
|
|
|
|
Ed = Edaa + Edab + Edbb
|
|
Ex = Exaa + Exab + Exbb
|
|
|
|
write(*,*)
|
|
write(*,'(A32)') '--------------------------'
|
|
write(*,'(A32)') ' MP2 calculation '
|
|
write(*,'(A32)') '--------------------------'
|
|
write(*,'(A32,1X,F16.10)') ' MP2 correlation energy = ',sum(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 + sum(Ec(:))
|
|
write(*,'(A32,1X,F16.10)') ' MP2 total energy = ',ENuc + EHF + sum(Ec(:))
|
|
write(*,'(A32)') '--------------------------'
|
|
write(*,*)
|
|
|
|
end subroutine UMP2
|