mirror of
https://github.com/pfloos/quack
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77 lines
2.3 KiB
Fortran
77 lines
2.3 KiB
Fortran
subroutine MP(doMP2,doMP3,unrestricted,regularize,nBas,nC,nO,nV,nR,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EHF,epsHF)
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! Moller-Plesset module
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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) :: doMP2
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logical,intent(in) :: doMP3
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logical,intent(in) :: unrestricted
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logical,intent(in) :: regularize
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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) :: EHF
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double precision,intent(in) :: epsHF(nBas)
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double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aaaa(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_aabb(nBas,nBas,nBas,nBas)
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double precision,intent(in) :: ERI_bbbb(nBas,nBas,nBas,nBas)
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! Local variables
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double precision :: start_MP ,end_MP ,t_MP
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! Output variables
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!------------------------------------------------------------------------
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! Compute MP3 energy
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!------------------------------------------------------------------------
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if(doMP2) then
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call wall_time(start_MP)
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if(unrestricted) then
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call UMP2(nBas,nC,nO,nV,nR,ERI_aaaa,ERI_aabb,ERI_bbbb,ENuc,EHF,epsHF)
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else
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call MP2(regularize,nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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end if
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call wall_time(end_MP)
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t_MP = end_MP - start_MP
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2 = ',t_MP,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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! Compute MP3 energy
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!------------------------------------------------------------------------
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if(doMP3) then
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call wall_time(start_MP)
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if(unrestricted) then
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write(*,*) 'MP3 NYI for UHF reference'
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stop
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else
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call MP3(nBas,nC,nO,nV,nR,ERI,ENuc,EHF,epsHF)
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end if
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call wall_time(end_MP)
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t_MP = end_MP - start_MP
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2 = ',t_MP,' seconds'
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write(*,*)
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end if
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end subroutine
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