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lburth
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fix CVS evUGW
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src/GW/CVS_evUGW.f90

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -156,8 +156,8 @@ subroutine CVS_evUGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
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! Memory allocation
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159-
nSa = nS(1)
160-
nSb = nS(2)
159+
nSa = (nBas - nO(1) - nCVS(1))*(nO(1) - nFC(1))
160+
nSb = (nBas - nO(2) - nCVS(2))*(nO(2) - nFC(2))
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nSt = nSa + nSb
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allocate(eGW(nBas,nspin),eOld(nBas,nspin),Z(nBas,nspin),SigC(nBas,nspin), &

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