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https://github.com/pfloos/quack
synced 2024-08-31 08:33:43 +02:00
remove MP2F12
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196e4c917a
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@ -1,7 +1,7 @@
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# RHF UHF KS MOM
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# RHF UHF KS MOM
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T F F F
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T F F F
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# MP2* MP3 MP2-F12
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# MP2* MP3
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T F F
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T F
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# CCD pCCD DCD CCSD CCSD(T)
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# CCD pCCD DCD CCSD CCSD(T)
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F F F F F
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F F F F F
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# drCCD rCCD crCCD lCCD
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# drCCD rCCD crCCD lCCD
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@ -8,7 +8,7 @@ program QuAcK
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logical :: doRHF,doUHF,doMOM
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logical :: doRHF,doUHF,doMOM
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logical :: dostab
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logical :: dostab
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logical :: doKS
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logical :: doKS
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logical :: doMP2,doMP3,doMP2F12
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logical :: doMP2,doMP3
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logical :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
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logical :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
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logical :: doCIS,doCIS_D,doCID,doCISD,doFCI
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logical :: doCIS,doCIS_D,doCID,doCISD,doFCI
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@ -26,7 +26,7 @@ program QuAcK
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integer :: nR(nspin)
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integer :: nR(nspin)
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integer :: nS(nspin)
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integer :: nS(nspin)
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double precision :: ENuc,ERHF,EUHF,Norm
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double precision :: ENuc,ERHF,EUHF,Norm
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double precision :: EcMP2(3),EcMP3,EcMP2F12(3)
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double precision :: EcMP2(3),EcMP3
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double precision,allocatable :: ZNuc(:),rNuc(:,:)
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double precision,allocatable :: ZNuc(:),rNuc(:,:)
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double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:)
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double precision,allocatable :: cHF(:,:,:),eHF(:,:),PHF(:,:,:)
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@ -73,7 +73,6 @@ program QuAcK
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double precision,allocatable :: ERI_MO_bbbb(:,:,:,:)
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double precision,allocatable :: ERI_MO_bbbb(:,:,:,:)
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double precision,allocatable :: ERI_ERF_AO(:,:,:,:)
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double precision,allocatable :: ERI_ERF_AO(:,:,:,:)
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double precision,allocatable :: ERI_ERF_MO(:,:,:,:)
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double precision,allocatable :: ERI_ERF_MO(:,:,:,:)
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double precision,allocatable :: F12(:,:,:,:),Yuk(:,:,:,:),FC(:,:,:,:,:,:)
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double precision :: start_QuAcK ,end_QuAcK ,t_QuAcK
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double precision :: start_QuAcK ,end_QuAcK ,t_QuAcK
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double precision :: start_int ,end_int ,t_int
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double precision :: start_int ,end_int ,t_int
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@ -102,7 +101,6 @@ program QuAcK
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double precision :: start_qsGT ,end_qsGT ,t_qsGT
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double precision :: start_qsGT ,end_qsGT ,t_qsGT
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double precision :: start_MP2 ,end_MP2 ,t_MP2
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double precision :: start_MP2 ,end_MP2 ,t_MP2
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double precision :: start_MP3 ,end_MP3 ,t_MP3
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double precision :: start_MP3 ,end_MP3 ,t_MP3
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double precision :: start_MP2F12 ,end_MP2F12 ,t_MP2F12
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integer :: maxSCF_HF,n_diis_HF
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integer :: maxSCF_HF,n_diis_HF
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double precision :: thresh_HF,level_shift
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double precision :: thresh_HF,level_shift
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@ -162,7 +160,7 @@ program QuAcK
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! Which calculations do you want to do?
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! Which calculations do you want to do?
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call read_methods(doRHF,doUHF,doKS,doMOM, &
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call read_methods(doRHF,doUHF,doKS,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doMP2,doMP3, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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doCIS,doCIS_D,doCID,doCISD,doFCI, &
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doCIS,doCIS_D,doCID,doCISD,doFCI, &
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@ -521,30 +519,6 @@ program QuAcK
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end if
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end if
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!------------------------------------------------------------------------
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! Compute MP2-F12 energy
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!------------------------------------------------------------------------
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if(doMP2F12) then
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call cpu_time(start_MP2F12)
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! Memory allocation for one- and two-electron integrals
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allocate(F12(nBas,nBas,nBas,nBas),Yuk(nBas,nBas,nBas,nBas),FC(nBas,nBas,nBas,nBas,nBas,nBas))
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! Read integrals
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call read_F12_integrals(nBas,S,ERI_AO,F12,Yuk,FC)
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call MP2F12(nBas,nC,nO,nV,ERI_AO,F12,Yuk,FC,ERHF,eHF,cHF)
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call cpu_time(end_MP2F12)
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t_MP2F12 = end_MP2F12 - start_MP2F12
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write(*,'(A65,1X,F9.3,A8)') 'Total CPU time for MP2-F12 = ',t_MP2F12,' seconds'
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write(*,*)
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end if
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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! Perform CCD calculation
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! Perform CCD calculation
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!------------------------------------------------------------------------
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!------------------------------------------------------------------------
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@ -1,5 +1,5 @@
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subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
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subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
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doMP2,doMP3,doMP2F12, &
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doMP2,doMP3, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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do_drCCD,do_rCCD,do_crCCD,do_lCCD, &
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doCIS,doCIS_D,doCID,doCISD,doFCI, &
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doCIS,doCIS_D,doCID,doCISD,doFCI, &
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@ -17,7 +17,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
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! Input variables
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! Input variables
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logical,intent(out) :: doRHF,doUHF,doKS,doMOM
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logical,intent(out) :: doRHF,doUHF,doKS,doMOM
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logical,intent(out) :: doMP2,doMP3,doMP2F12
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logical,intent(out) :: doMP2,doMP3
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logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical,intent(out) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical,intent(out) :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
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logical,intent(out) :: do_drCCD,do_rCCD,do_crCCD,do_lCCD
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logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI
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logical,intent(out) :: doCIS,doCIS_D,doCID,doCISD,doFCI
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@ -43,7 +43,6 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
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doMP2 = .false.
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doMP2 = .false.
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doMP3 = .false.
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doMP3 = .false.
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doMP2F12 = .false.
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doCCD = .false.
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doCCD = .false.
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dopCCD = .false.
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dopCCD = .false.
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@ -96,10 +95,9 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM, &
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! Read MPn methods
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! Read MPn methods
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read(1,*)
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read(1,*)
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read(1,*) answer1,answer2,answer3
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read(1,*) answer1,answer2
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if(answer1 == 'T') doMP2 = .true.
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if(answer1 == 'T') doMP2 = .true.
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if(answer2 == 'T') doMP3 = .true.
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if(answer2 == 'T') doMP3 = .true.
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if(answer3 == 'T') doMP2F12 = .true.
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! Read CC methods
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! Read CC methods
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