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fix bug in BSE2@GW
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@ -11,9 +11,9 @@
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# RPA* RPAx* crRPA ppRPA
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# RPA* RPAx* crRPA ppRPA
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F F F F
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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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T 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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T F F F F T
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F F F F F F
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# G0T0 evGT qsGT
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# G0T0 evGT qsGT
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F F F
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F F F
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# * unrestricted version available
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# * unrestricted version available
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@ -5,9 +5,9 @@
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# CC: maxSCF thresh DIIS n_diis
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# CC: maxSCF thresh DIIS n_diis
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64 0.0000001 T 5
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64 0.0000001 T 5
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# spin: TDA singlet triplet spin_conserved spin_flip
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# spin: TDA singlet triplet spin_conserved spin_flip
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F T T T T
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T T T T T
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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# GF: maxSCF thresh DIIS n_diis lin eta renorm reg
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256 0.00001 T 5 T 0.0 3 F
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256 0.00001 T 5 T 0.0 0 F
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# GW: maxSCF thresh DIIS n_diis lin eta COHSEX SOSEX TDA_W reg
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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 0.01 F F F F
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256 0.00001 T 5 T 0.01 F F F F
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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# GT: maxSCF thresh DIIS n_diis lin eta TDA_T reg
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@ -15,4 +15,4 @@
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# ACFDT: AC Kx XBS
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# ACFDT: AC Kx XBS
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F T T
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F T T
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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# BSE: BSE dBSE dTDA evDyn ppBSE BSE2
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F F T F F F
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T F T F F F
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@ -53,7 +53,7 @@ subroutine BSE2_static_kernel_KB(eta,nBas,nC,nO,nV,nR,nS,lambda,eW,W,KB2_sta)
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KB2_sta(ia,jb) = KB2_sta(ia,jb) - num*dem/(dem**2 + eta**2)
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KB2_sta(ia,jb) = KB2_sta(ia,jb) - num*dem/(dem**2 + eta**2)
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dem = + (eW(c) - eW(k))
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dem = + (eW(c) - eW(k))
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num = 2d0*W(b,c,i,k)*W(a,k,b,c)
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num = 2d0*W(b,c,i,k)*W(a,k,j,c)
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KB2_sta(ia,jb) = KB2_sta(ia,jb) + num*dem/(dem**2 + eta**2)
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KB2_sta(ia,jb) = KB2_sta(ia,jb) + num*dem/(dem**2 + eta**2)
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