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Merge branch 'master' of https://github.com/pfloos/QuAcK

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Clotilde Marut 2021-11-24 13:06:49 +01:00
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src/eDFT/eDFT.f90
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@ -106,7 +106,7 @@ subroutine eDFT(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,n
! Allocate ensemble weights and MO coefficients ! Allocate ensemble weights and MO coefficients
allocate(wEns(maxEns),aCC(maxCC,nEns-1),occnum(nBas,nspin,maxEns)) allocate(wEns(maxEns),aCC(maxCC,maxEns-1),occnum(nBas,nspin,maxEns))
call read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,nCC,aCC, & call read_options_dft(nBas,method,x_rung,x_DFA,c_rung,c_DFA,SGn,nEns,wEns,nCC,aCC, &
doNcentered,occnum,Cx_choice) doNcentered,occnum,Cx_choice)