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https://github.com/pfloos/quack
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fix 2 bugs en GTeh
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@ -15,5 +15,5 @@
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# G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
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T F F F F F
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# G0T0pp evGTpp qsGTpp G0T0eh evGTeh qsGTeh
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T F F T T F
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F F F T T F
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# * unrestricted version available
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@ -11,7 +11,7 @@
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
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256 0.00001 T 5 T 0.0 F F F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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10 0.00001 T 5 T 0.0 F F
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10 0.00001 T 5 T 0.1 T F
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# ACFDT: AC Kx XBS
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F T T
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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@ -116,7 +116,7 @@ subroutine evGTeh(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,BSE2,
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! Initialization
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nSCF = 0
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ispin = 3
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ispin = 2
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n_diis = 0
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Conv = 1d0
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e_diis(:,:) = 0d0
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@ -1265,7 +1265,7 @@ program QuAcK
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else
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call evGTeh(maxSCF_GT,thresh_GT,n_diis_GT,doACFDT,exchange_kernel,doXBS, &
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BSE,BSE2,TDA_W,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGT,eta_GT,regGT, &
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BSE,BSE2,TDA_T,TDA,dBSE,dTDA,evDyn,ppBSE,singlet,triplet,linGT,eta_GT,regGT, &
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nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI_AO,ERI_MO,dipole_int_MO,PHF,cHF,eHF,Vxc,eG0T0)
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end if
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call cpu_time(end_evGT)
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