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Fixes GFN-FF bug for specific pi systems #836

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merged 4 commits into from
Aug 1, 2023
Merged

Fixes GFN-FF bug for specific pi systems #836

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2c5cd11
Fixes GFN-FF bug for specific pi systems
MtoLStoN Jul 26, 2023
5d73f0d
Change Tests accordingly.
MtoLStoN Jul 26, 2023
163d6c4
Change Fermi Temp for special case to 4000. Change Test accordingly.
MtoLStoN Jul 31, 2023
78b6202
More informative printout.
MtoLStoN Jul 31, 2023
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20 changes: 10 additions & 10 deletions src/gfnff/gfnff_ini.f90
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Original file line number Diff line number Diff line change
Expand Up @@ -918,16 +918,16 @@ integer function itabrow6(i)
if(pr)then
write(env%unit,'(''Hueckel system :'',i3,'' charge : '',i3,'' ndim/Nel :'',2i5, &
& 3x, ''eps(HOMO/LUMO)'',2f12.6)')pis,ipis(pis),npi,nelpi,pisip(pis),pisea(pis)
if(pisip(pis).gt.0.40) then
write(env%unit,*)'WARNING: probably wrong pi occupation. Second attempt with Nel=Nel-1!'
do i=1,mol%n
if(piadr4(i).ne.0) write(env%unit,*) 'at,nb,topo%hyb,Npiel:', i,mol%sym(i),topo%nb(20,i),topo%hyb(i),piel(i)
enddo
nelpi=nelpi-1
Api = Apisave
call gfnffqmsolve(.false.,Api,S,.false.,300.0d0,npi,0,nelpi,dum,occ,eps) !diagonalize
call PREIG(6,occ,1.0d0,eps,1,npi)
endif
end if
if(pisip(pis).gt.0.40) then
write(env%unit,*)'WARNING: probably wrong pi occupation. Second attempt with Nel=Nel-1!'
do i=1,mol%n
if(piadr4(i).ne.0) write(env%unit,*) 'at,nb,topo%hyb,Npiel:', i,mol%sym(i),topo%nb(20,i),topo%hyb(i),piel(i)
enddo
nelpi=nelpi-1
Api = Apisave
call gfnffqmsolve(.false.,Api,S,.false.,300.0d0,npi,0,nelpi,dum,occ,eps) !diagonalize
call PREIG(6,occ,1.0d0,eps,1,npi)
endif
! save BO
do i=1,topo%nbond
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4 changes: 2 additions & 2 deletions test/unit/test_gfnff.f90
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Expand Up @@ -487,10 +487,10 @@ subroutine test_gfnff_scaleup(error)
character(len=*), parameter :: solvents(5) = [character(len=20) ::&
& "h2o", "acetonitrile", "toluene", "ether", "dmso"]
real(wp), parameter :: ref_energies(5) = &
&[-4.6919926039901_wp, -8.8807760138817_wp, -13.311107073100_wp, &
&[-4.6919926039901_wp, -8.8807760138817_wp, -13.414631887285326_wp, &
& -13.822994859730_wp, -20.577952329212_wp]
real(wp), parameter :: ref_gnorms(5) = &
&[0.05947676640487_wp, 0.09522104624089_wp, 0.16195989065950_wp, &
&[0.05947676640487_wp, 0.09522104624089_wp, 0.1786821106451192_wp, &
& 0.12496592222660_wp, 0.19366599743810_wp]

call init(env)
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