LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-11-07 06:33:55 +01:00
Code Releases Activity

fixing bug in memory allocation

Browse Source
This commit is contained in:
Pierre-Francois Loos 2021-11-24 13:06:46 +01:00
parent b0413b1d13
commit 1f0d426570
1 changed files with 1 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
src/eDFT/eDFT.f90
View File

@ -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)