mirror of
https://github.com/pfloos/quack
synced 2024-12-23 12:56:38 +01:00
cleanup
This commit is contained in:
parent
f515261c88
commit
eb59072a2c
@ -1,5 +1,5 @@
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# RHF UHF RMOM UMOM KS
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# RHF UHF RMOM UMOM KS
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F T F F F
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T F F F F
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# MP2* MP3
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# MP2* MP3
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F F
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F 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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@ -9,11 +9,11 @@
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# CIS* CIS(D) CID CISD FCI
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# CIS* CIS(D) CID CISD FCI
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F F F F F
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F F F F F
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# phRPA* phRPAx* crRPA ppRPA
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# phRPA* phRPAx* crRPA ppRPA
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T T T T
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F F F F
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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# G0F2* evGF2* qsGF2* G0F3 evGF3
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F F F F F
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F F F F F
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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F F F F F F
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F T F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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F F F F F F
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F F F F F F
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# * unrestricted version available
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# * unrestricted version available
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@ -1,5 +1,5 @@
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subroutine GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm,maxSCF,thresh,max_diis, &
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subroutine GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm,maxSCF,thresh,max_diis, &
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dophBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,linearize,eta,regularize, &
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dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,linearize,eta,regularize, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_AO,dipole_int,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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dipole_int_AO,dipole_int,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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@ -22,6 +22,7 @@ subroutine GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renorm,maxSCF,t
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integer,intent(in) :: max_diis
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integer,intent(in) :: max_diis
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double precision,intent(in) :: thresh
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double precision,intent(in) :: thresh
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logical,intent(in) :: dophBSE
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logical,intent(in) :: dophBSE
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logical,intent(in) :: doppBSE
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logical,intent(in) :: TDA
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logical,intent(in) :: TDA
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logical,intent(in) :: dBSE
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logical,intent(in) :: dBSE
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logical,intent(in) :: dTDA
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logical,intent(in) :: dTDA
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@ -84,9 +84,8 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
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call wall_time(start_GT)
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call wall_time(start_GT)
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if(unrestricted) then
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if(unrestricted) then
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call UG0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA, &
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call UG0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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spin_conserved,spin_flip,linearize,eta,regularize,nBas,nC,nO,nV, &
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linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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nR,nS,ENuc,EHF,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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else
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else
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call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
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call G0T0pp(doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet, &
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@ -108,16 +107,12 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
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call wall_time(start_GT)
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call wall_time(start_GT)
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if(unrestricted) then
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if(unrestricted) then
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call evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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call evUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip,&
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eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
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eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO, &
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ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa, &
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dipole_int_bb,PHF,cHF,epsHF)
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else
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call evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,regularize, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int, &
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PHF,cHF,epsHF)
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PHF,cHF,epsHF)
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else
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call evGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
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eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
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end if
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end if
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call wall_time(end_GT)
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call wall_time(end_GT)
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@ -135,15 +130,13 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
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call wall_time(start_GT)
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call wall_time(start_GT)
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if(unrestricted) then
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if(unrestricted) then
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call qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T, &
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call qsUGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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TDA,dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nBas,nC,nO,nV,&
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eta,regularize,nBas,nC,nO,nV,nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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nR,nS,nNuc,ZNuc,rNuc,ENuc,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,&
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dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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ERI_bbbb,dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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else
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else
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call qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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call qsGTpp(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
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dophBSE,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,regularize, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc, &
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PHF,cHF,epsHF)
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ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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end if
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end if
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call wall_time(end_GT)
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call wall_time(end_GT)
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@ -184,9 +177,9 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
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if(unrestricted) then
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if(unrestricted) then
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print*,'Unrestricted version of evGTeh not yet implemented! Sorry.'
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print*,'Unrestricted version of evGTeh not yet implemented! Sorry.'
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else
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else
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call evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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call evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE, &
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dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linearize,eta,regularize, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int, &
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
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PHF,cHF,epsHF)
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end if
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end if
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call wall_time(end_GT)
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call wall_time(end_GT)
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@ -206,9 +199,9 @@ subroutine GT(doG0T0pp,doevGTpp,doqsGTpp,doG0T0eh,doevGTeh,doqsGTeh,unrestricted
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if(unrestricted) then
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if(unrestricted) then
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print*,'Unrestricted version of qsGTeh not yet implemented! Sorry.'
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print*,'Unrestricted version of qsGTeh not yet implemented! Sorry.'
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else
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else
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call qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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call qsGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet, &
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dophBSE,dophBSE2,TDA_T,TDA,dBSE,dTDA,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int, &
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nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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PHF,cHF,epsHF)
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end if
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end if
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call wall_time(end_GT)
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call wall_time(end_GT)
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@ -106,14 +106,12 @@ subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF
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call wall_time(start_GW)
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call wall_time(start_GW)
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if(unrestricted) then
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if(unrestricted) then
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call evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
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call evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc, &
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eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
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EHF,S,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_aa,dipole_int_bb, &
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PHF,cHF,epsHF)
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PHF,cHF,epsHF)
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else
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else
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call evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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call evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,linearize,eta,regularize, &
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singlet,triplet,linearize,eta,regularize,nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
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nBas,nC,nO,nV,nR,nS,ENuc,EHF,ERI_AO,ERI,dipole_int,PHF,cHF,epsHF)
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end if
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end if
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call wall_time(end_GW)
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call wall_time(end_GW)
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@ -131,14 +129,13 @@ subroutine GW(doG0W0,doevGW,doqsGW,doufG0W0,doufGW,doSRGqsGW,unrestricted,maxSCF
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call wall_time(start_GW)
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call wall_time(start_GW)
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if(unrestricted) then
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if(unrestricted) then
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call qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA, &
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call qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE,dTDA,spin_conserved,spin_flip, &
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dBSE,dTDA,spin_conserved,spin_flip,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO, &
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eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb, &
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nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_aaaa,ERI_aabb,ERI_bbbb,dipole_int_AO, &
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dipole_int_AO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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else
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else
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call qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
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call qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE, &
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dophBSE,dophBSE2,TDA_W,TDA,dBSE,dTDA,doppBSE,singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc, &
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singlet,triplet,eta,regularize,nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI, &
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nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI,dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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dipole_int_AO,dipole_int,PHF,cHF,epsHF)
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end if
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end if
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call wall_time(end_GW)
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call wall_time(end_GW)
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@ -436,7 +436,7 @@ program QuAcK
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call cpu_time(start_GF)
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call cpu_time(start_GF)
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call GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renormGF,maxSCF_GF,thresh_GF,max_diis_GF, &
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call GF(doG0F2,doevGF2,doqsGF2,doG0F3,doevGF3,unrestricted,renormGF,maxSCF_GF,thresh_GF,max_diis_GF, &
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dophBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,linGF,eta_GF,regGF, &
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dophBSE,doppBSE,TDA,dBSE,dTDA,singlet,triplet,spin_conserved,spin_flip,linGF,eta_GF,regGF, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
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nNuc,ZNuc,rNuc,ENuc,nBas,nC,nO,nV,nR,nS,EHF,S,X,T,V,Hc,ERI_AO,ERI_MO,ERI_MO_aaaa,ERI_MO_aabb,ERI_MO_bbbb, &
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dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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dipole_int_AO,dipole_int_MO,dipole_int_aa,dipole_int_bb,PHF,cHF,epsHF)
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call cpu_time(end_GF)
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call cpu_time(end_GF)
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