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https://github.com/pfloos/quack
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HF solution search
This commit is contained in:
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17ce993aa2
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3b958f5610
@ -1,5 +1,5 @@
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# HF: maxSCF thresh DIIS guess mix_guess level_shift stability
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1000 0.00001 5 1 0.0 0.0 T
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# HF: maxSCF thresh DIIS guess mix_guess level_shift stab search
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1000 0.00001 5 1 0.0 0.0 T T
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# MP: reg
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F
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# CC: maxSCF thresh DIIS
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@ -41,13 +41,14 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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integer :: nS
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integer,parameter :: maxS = 20
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integer :: ia
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integer :: ia,i,a
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integer :: ispin
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double precision,allocatable :: A(:,:)
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double precision,allocatable :: B(:,:)
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double precision,allocatable :: Aph(:,:)
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double precision,allocatable :: Bph(:,:)
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double precision,allocatable :: AB(:,:)
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double precision,allocatable :: Om(:)
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double precision,allocatable :: R(:,:)
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integer :: eig
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double precision :: eigval
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@ -74,7 +75,7 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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nS = (nO - nC)*(nV - nR)
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allocate(ERI_MO(nBas,nBas,nBas,nBas),eigvec(nS))
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allocate(A(nS,nS),B(nS,nS),AB(nS,nS),Om(nS))
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allocate(Aph(nS,nS),Bph(nS,nS),AB(nS,nS),Om(nS),R(nBas,nBas))
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!------------------!
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! Search algorithm !
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@ -119,10 +120,10 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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ispin = 1
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call phLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO,A)
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call phLR_B(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,B)
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call phLR_A(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,e,ERI_MO,Aph)
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call phLR_B(ispin,.false.,nBas,nC,nO,nV,nR,nS,1d0,ERI_MO,Bph)
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AB(:,:) = A(:,:) + B(:,:)
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AB(:,:) = Aph(:,:) + Bph(:,:)
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call diagonalize_matrix(nS,AB,Om)
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Om(:) = 0.5d0*Om(:)
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@ -148,8 +149,32 @@ subroutine RHF_search(maxSCF,thresh,max_diis,guess_type,level_shift,nNuc,ZNuc,rN
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read(*,*) eig
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eigval = Om(eig)
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eigvec = AB(:,eig)
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eigvec(:) = AB(:,eig)
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print*,eigval
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call matout(nS,1,eigvec)
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R(:,:) = 0d0
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ia = 0
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do i=nC+1,nO
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do a=nO+1,nBas-nR
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ia = ia + 1
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R(i,a) = +eigvec(ia)
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R(a,i) = -eigvec(ia)
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end do
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end do
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print*,'rotation matrix'
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call matout(nBas,nBas,R)
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print*,'old coefficients'
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call matout(nBas,nBas,c)
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c = c - 0.1d0*matmul(c,R)
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print*,'new coefficients'
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call matout(nBas,nBas,c)
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else
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write(*,'(1X,A40,1X)') 'Well done, RHF solution is stable!'
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@ -14,11 +14,12 @@ subroutine mo_guess(nBas,guess_type,S,Hc,X,c)
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! Output variables
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double precision,intent(out) :: c(nBas,nBas)
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double precision,intent(inout) :: c(nBas,nBas)
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if(guess_type == 0) then
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write(*,*) 'Reading HF coefficients...'
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c(:,:) = c(:,:)
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elseif(guess_type == 1) then
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@ -1,8 +1,9 @@
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subroutine GQuAcK(doGHF,dostab,doMP2,doMP3,dophRPA,dophRPAx,doppRPA,doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
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nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
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maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
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spin_conserved,spin_flip,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
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maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
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subroutine GQuAcK(doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA, &
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doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
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nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
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maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
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spin_conserved,spin_flip,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
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maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
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implicit none
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@ -10,6 +11,7 @@ subroutine GQuAcK(doGHF,dostab,doMP2,doMP3,dophRPA,dophRPAx,doppRPA,doG0W0,doevG
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logical,intent(in) :: doGHF
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logical,intent(in) :: dostab
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logical,intent(in) :: dosearch
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logical,intent(in) :: doMP2
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logical,intent(in) :: doMP3
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logical,intent(in) :: dophRPA,dophRPAx,doppRPA
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@ -5,7 +5,7 @@ program QuAcK
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logical :: doRQuAcK,doUQuAcK,doGQuAcK
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logical :: doRHF,doUHF,doGHF,doROHF
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logical :: dostab
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logical :: dostab,dosearch
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logical :: doMP2,doMP3
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logical :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical :: dodrCCD,dorCCD,docrCCD,dolCCD
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@ -107,14 +107,14 @@ program QuAcK
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! Read options for methods !
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!--------------------------!
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call read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab, &
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reg_MP, &
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maxSCF_CC,thresh_CC,max_diis_CC, &
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TDA,spin_conserved,spin_flip, &
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maxSCF_GF,thresh_GF,max_diis_GF,lin_GF,eta_GF,renorm_GF,reg_GF, &
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maxSCF_GW,thresh_GW,max_diis_GW,lin_GW,eta_GW,reg_GW,TDA_W, &
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maxSCF_GT,thresh_GT,max_diis_GT,lin_GT,eta_GT,reg_GT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
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call read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
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reg_MP, &
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maxSCF_CC,thresh_CC,max_diis_CC, &
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TDA,spin_conserved,spin_flip, &
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maxSCF_GF,thresh_GF,max_diis_GF,lin_GF,eta_GF,renorm_GF,reg_GF, &
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maxSCF_GW,thresh_GW,max_diis_GW,lin_GW,eta_GW,reg_GW,TDA_W, &
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maxSCF_GT,thresh_GT,max_diis_GT,lin_GT,eta_GT,reg_GT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
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!------------------------------------------------!
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@ -185,7 +185,7 @@ program QuAcK
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!-------------------------!
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if(doRQuAcK) &
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call RQuAcK(doRHF,doROHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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call RQuAcK(doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
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doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
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doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
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@ -200,7 +200,7 @@ program QuAcK
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!---------------------------!
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if(doUQuAcK) &
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call UQuAcK(doUHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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call UQuAcK(doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
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doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
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doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
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@ -215,11 +215,12 @@ program QuAcK
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!--------------------------!
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if(doGQuAcK) &
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call GQuAcK(doGHF,dostab,doMP2,doMP3,dophRPA,dophRPAx,doppRPA,doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
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nNuc,nBas,sum(nC),sum(nO),sum(nV),sum(nR),ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
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maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
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spin_conserved,spin_flip,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
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maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
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call GQuAcK(doGHF,dostab,dosearch,doMP2,doMP3,dophRPA,dophRPAx,doppRPA, &
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doG0W0,doevGW,doqsGW,doG0F2,doevGF2,doqsGF2, &
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nNuc,nBas,sum(nC),sum(nO),sum(nV),sum(nR),ENuc,ZNuc,rNuc,S,T,V,Hc,X,dipole_int_AO,ERI_AO, &
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maxSCF_HF,max_diis_HF,thresh_HF,level_shift,guess_type,mix,reg_MP, &
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spin_conserved,spin_flip,TDA,maxSCF_GF,max_diis_GF,thresh_GF,lin_GF,reg_GF,eta_GF, &
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maxSCF_GW,max_diis_GW,thresh_GW,TDA_W,lin_GW,reg_GW,eta_GW, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA,doACFDT,exchange_kernel,doXBS)
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!--------------!
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@ -1,4 +1,4 @@
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subroutine RQuAcK(doRHF,doROHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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subroutine RQuAcK(doRHF,doROHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
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doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
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doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
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@ -15,6 +15,7 @@ subroutine RQuAcK(doRHF,doROHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCC
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logical,intent(in) :: doRHF,doROHF
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logical,intent(in) :: dostab
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logical,intent(in) :: dosearch
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logical,intent(in) :: doMP2,doMP3
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logical,intent(in) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical,intent(in) :: dodrCCD,dorCCD,docrCCD,dolCCD
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@ -182,7 +183,7 @@ subroutine RQuAcK(doRHF,doROHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCC
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end if
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if(dostab) then
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if(dosearch) then
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call wall_time(start_stab)
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call RHF_search(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,level_shift,nNuc,ZNuc,rNuc,ENuc, &
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@ -1,4 +1,4 @@
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subroutine UQuAcK(doUHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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subroutine UQuAcK(doUHF,dostab,dosearch,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT, &
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dodrCCD,dorCCD,docrCCD,dolCCD,doCIS,doCIS_D,doCID,doCISD,doFCI,dophRPA,dophRPAx,docrRPA,doppRPA, &
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doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW, &
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doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,nNuc,nBas,nC,nO,nV,nR,ENuc,ZNuc,rNuc, &
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@ -13,6 +13,7 @@ subroutine UQuAcK(doUHF,dostab,doMP2,doMP3,doCCD,dopCCD,doDCD,doCCSD,doCCSDT,
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logical,intent(in) :: doUHF
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logical,intent(in) :: dostab
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logical,intent(in) :: dosearch
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logical,intent(in) :: doMP2,doMP3
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logical,intent(in) :: doCCD,dopCCD,doDCD,doCCSD,doCCSDT
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logical,intent(in) :: dodrCCD,dorCCD,docrCCD,dolCCD
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@ -1,11 +1,11 @@
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subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab, &
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reg_MP, &
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maxSCF_CC,thresh_CC,max_diis_CC, &
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TDA,spin_conserved,spin_flip, &
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maxSCF_GF,thresh_GF,max_diis_GF,lin_GF,eta_GF,renorm_GF,reg_GF, &
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maxSCF_GW,thresh_GW,max_diis_GW,lin_GW,eta_GW,reg_GW,TDA_W, &
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maxSCF_GT,thresh_GT,max_diis_GT,lin_GT,eta_GT,reg_GT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
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subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,dostab,dosearch, &
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reg_MP, &
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maxSCF_CC,thresh_CC,max_diis_CC, &
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TDA,spin_conserved,spin_flip, &
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maxSCF_GF,thresh_GF,max_diis_GF,lin_GF,eta_GF,renorm_GF,reg_GF, &
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maxSCF_GW,thresh_GW,max_diis_GW,lin_GW,eta_GW,reg_GW,TDA_W, &
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maxSCF_GT,thresh_GT,max_diis_GT,lin_GT,eta_GT,reg_GT,TDA_T, &
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doACFDT,exchange_kernel,doXBS, &
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dophBSE,dophBSE2,doppBSE,dBSE,dTDA)
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! Read desired methods
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@ -21,6 +21,7 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
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double precision,intent(out) :: mix
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double precision,intent(out) :: level_shift
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logical,intent(out) :: dostab
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logical,intent(out) :: dosearch
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logical,intent(out) :: reg_MP
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@ -83,11 +84,13 @@ subroutine read_options(maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shi
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mix = 0d0
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level_shift = 0d0
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dostab = .false.
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dosearch = .false.
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read(1,*)
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read(1,*) maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,ans1
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read(1,*) maxSCF_HF,thresh_HF,max_diis_HF,guess_type,mix,level_shift,ans1,ans2
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if(ans1 == 'T') dostab = .true.
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if(ans1 == 'T') dostab = .true.
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if(ans2 == 'T') dosearch = .true.
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! Read MPn options
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