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fon code busted the pre-existin smearing code

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This commit is contained in:
Edoardo Apra 2016-07-08 21:48:13 +00:00
parent 641cc6e90c
commit b409fd9c6b
1 changed files with 8 additions and 8 deletions
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16
src/nwdft/scf_dft/dft_densm.F
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@ -71,6 +71,8 @@ c preliminaries
me=ga_nodeid()
nproc=ga_nnodes()
rhfuhf=2d0
nocsave(1)=-1
nocsave(2)=-2
if(ipol.eq.2) rhfuhf=1d0
c
c check degener
@ -123,15 +125,13 @@ c
c
c fon
c
if(nocinit.eq.1) then
if(fon) then
anoc(1)=ncore_fon(1)+nel_fon(1)
anoc(2)=ncore_fon(2)+nel_fon(2)
else
anoc(1)=noc(1)
anoc(2)=noc(2)
endif
if(fon.and.nocinit.eq.1) then
anoc(1)=ncore_fon(1)+nel_fon(1)
anoc(2)=ncore_fon(2)+nel_fon(2)
nocinit=0
else
anoc(1)=noc(1)
anoc(2)=noc(2)
endif
new_ntotel=rhfuhf*(anoc(1)+anoc(2))
c