subroutine GMP(dotest,doMP2,doMP3,regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF) ! Moller-Plesset module implicit none include 'parameters.h' ! Input variables logical,intent(in) :: dotest logical,intent(in) :: doMP2 logical,intent(in) :: doMP3 logical,intent(in) :: regularize integer,intent(in) :: nBas integer,intent(in) :: nC integer,intent(in) :: nO integer,intent(in) :: nV integer,intent(in) :: nR double precision,intent(in) :: ENuc double precision,intent(in) :: EHF double precision,intent(in) :: epsHF(nBas) double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas) ! Local variables double precision :: start_MP ,end_MP ,t_MP double precision :: Ec ! Output variables !------------------------------------------------------------------------ ! Compute MP2 energy !------------------------------------------------------------------------ if(doMP2) then call wall_time(start_MP) call GMP2(dotest,regularize,nBas,nC,nO,nV,nR,ERI,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) call GMP3(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF) 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