subroutine UMP(doMP2,doMP3,regularize,nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EHF,epsHF) ! Moller-Plesset module implicit none include 'parameters.h' ! Input variables logical,intent(in) :: doMP2 logical,intent(in) :: doMP3 logical,intent(in) :: regularize 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) :: epsHF(nBas,nspin) double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas) double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas) ! Local variables double precision :: start_MP ,end_MP ,t_MP double precision :: Ec(nsp) ! Output variables !------------------------------------------------------------------------ ! Compute MP3 energy !------------------------------------------------------------------------ if(doMP2) then call wall_time(start_MP) call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EHF,epsHF,Ec) call wall_time(end_MP) t_MP = end_MP - start_MP write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2 = ',t_MP,' seconds' write(*,*) end if !------------------------------------------------------------------------ ! Compute MP3 energy !------------------------------------------------------------------------ if(doMP3) then call wall_time(start_MP) write(*,*) 'MP3 NYI for UHF reference' call wall_time(end_MP) t_MP = end_MP - start_MP write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2 = ',t_MP,' seconds' write(*,*) end if end subroutine