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fix for bare ecps https://github.com/nwchemgit/nwchem/issues/801

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edoapra 2023-06-19 22:43:50 -07:00
parent 8007fc9cd8
commit 5a45dbf190
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1 changed files with 10 additions and 4 deletions
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14
src/property/hnd_elfcon.F
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@ -251,14 +251,18 @@ cc AJL/End
if (.not.bas_ce2bfr(basis, iat, bf_lo_i, bf_hi_i))
& call errquit('bas ce2cnr failed',0,BASIS_ERR)
nbf_at_i = bf_hi_i - bf_lo_i + 1
c ctrs with no bfs
if(nbf_at_i.gt.0) then
do jat=1,iat
icount=icount+1
if (icount.eq.next) then
if (.not.bas_ce2cnr(basis, jat, sh_lo_j, sh_hi_j))
& call errquit('bas ce2cnr failed',0,BASIS_ERR)
if (.not.bas_ce2bfr(basis, jat, bf_lo_j, bf_hi_j))
& call errquit('bas ce2cnr failed',0,BASIS_ERR)
nbf_at_j = bf_hi_j - bf_lo_j + 1
c ctrs with no bfs
if(nbf_at_j.gt.0) then
icount=icount+1
if (icount.eq.next) then
call ga_get(g_dens, bf_lo_i, bf_hi_i, bf_lo_j,
& bf_hi_j,dbl_mb(k_p),nbf_at_i)
do ishell=sh_lo_i,sh_hi_i
@ -308,8 +312,10 @@ c!DEC$ NOINLINE
next = next + 1
endif
endif
end do ! jshell
end do ! ishell
endif
end do ! jat
endif
end do ! iat
if (do_parallel) next=nxtask(-nproc,task_size)
enddo ! i_pass
if(doschwarz.and.initschwarz) call schwarz_tidy()