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https://github.com/pfloos/quack
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fix bug in pCC
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@ -1,11 +1,11 @@
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# RHF UHF KS MOM
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F T F F
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T F F F
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# MP2* MP3 MP2-F12
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F F F
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# CCD CCSD CCSD(T)
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F F F
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# drCCD rCCD lCCD pCCD
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F F F F
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F F F T
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# CIS* CIS(D) CID CISD
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F F F F
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# RPA* RPAx* ppRPA
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@ -13,7 +13,7 @@
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# G0F2 evGF2 G0F3 evGF3
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F F F F
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# G0W0* evGW* qsGW*
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F F T
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F F F
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# G0T0 evGT qsGT
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F F F
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# MCMP2
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@ -1,4 +1,4 @@
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2
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H 0.0 0.0 0.0
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H 0.0 0.0 3.0
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H 0.0 0.0 0.7
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@ -6,7 +6,10 @@ subroutine form_delta_OV(nC,nO,nV,nR,eO,eV,delta)
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! Input variables
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integer,intent(in) :: nC,nO,nV,nR
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integer,intent(in) :: nC
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integer,intent(in) :: nO
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integer,intent(in) :: nV
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integer,intent(in) :: nR
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double precision,intent(in) :: eO(nO-nC)
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double precision,intent(in) :: eV(nV-nR)
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@ -16,7 +19,7 @@ subroutine form_delta_OV(nC,nO,nV,nR,eO,eV,delta)
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! Output variables
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double precision,intent(out) :: delta(nO,nV)
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double precision,intent(out) :: delta(nO-nC,nV-nR)
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do i=1,nO-nC
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do a=1,nV-nR
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@ -91,6 +91,14 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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t(:,:) = -0.5d0*OOVV(:,:)/delta_OV(:,:)
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EcCCD = 0d0
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do i=1,nO-nC
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do a=1,nV-nR
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EcCCD = EcCCD + OOVV(i,a)*t(i,a)
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end do
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end do
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print*,'Ec = ',EcCCD
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! Memory allocation for DIIS
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allocate(error_diis((nO-nC)*(nV-nR),max_diis),t_diis((nO-nC)*(nV-nR),max_diis))
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@ -125,7 +133,14 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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! Form intermediate array
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y(:,:) = matmul(t,transpose(OOVV))
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y(:,:) = 0d0
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do i=1,nO-nC
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do j=1,nO-nC
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do b=1,nV-nR
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y(i,j) = y(i,j) + OOVV(j,b)*t(i,b)
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end do
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end do
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end do
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! Compute residual
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@ -156,7 +171,12 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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! Compute correlation energy
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EcCCD = trace_matrix(nO,matmul(t,transpose(OOVV)))
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EcCCD = 0d0
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do i=1,nO-nC
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do a=1,nV-nR
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EcCCD = EcCCD + OOVV(i,a)*t(i,a)
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end do
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end do
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! Dump results
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@ -164,12 +184,12 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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! DIIS extrapolation
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n_diis = min(n_diis+1,max_diis)
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call DIIS_extrapolation(rcond,nO*nV,nO*nV,n_diis,error_diis,t_diis,-0.5d0*r/delta_OV,t)
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! n_diis = min(n_diis+1,max_diis)
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! call DIIS_extrapolation(rcond,nO*nV,nO*nV,n_diis,error_diis,t_diis,-0.5d0*r/delta_OV,t)
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! Reset DIIS if required
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if(abs(rcond) < 1d-15) n_diis = 0
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! if(abs(rcond) < 1d-15) n_diis = 0
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write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
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'|',nSCF,'|',ECCD+ENuc,'|',EcCCD,'|',Conv,'|'
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@ -188,7 +208,6 @@ subroutine pCCD(maxSCF,thresh,max_diis,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)' Convergence failed '
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write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
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write(*,*)
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stop
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@ -605,8 +605,7 @@ program QuAcK
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if(do_pCCD) then
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call cpu_time(start_CCD)
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call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR, &
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ERI_MO,ENuc,ERHF,eHF)
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call pCCD(maxSCF_CC,thresh_CC,n_diis_CC,nBas,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
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call cpu_time(end_CCD)
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t_CCD = end_CCD - start_CCD
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