diff --git a/src/eDFT/eDFT.f90 b/src/eDFT/eDFT.f90 index b58fa7f..04dcf32 100644 --- a/src/eDFT/eDFT.f90 +++ b/src/eDFT/eDFT.f90 @@ -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(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, & doNcentered,occnum,Cx_choice)