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Added fix to deal with ECP's without local potential

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This commit is contained in:
Bert de Jong 2007-11-26 19:11:36 +00:00
parent 235cfb239a
commit 78dcc12e45
1 changed files with 6 additions and 1 deletions
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7
src/basis/bas_input.F
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@ -1,5 +1,5 @@
subroutine bas_input(rtdb)
c $Id: bas_input.F,v 1.65 2006-03-29 00:57:58 edo Exp $
c $Id: bas_input.F,v 1.66 2007-11-26 19:11:36 bert Exp $
implicit none
#include "errquit.fh"
#include "rtdb.fh"
@ -718,6 +718,11 @@ c
c check to make sure any contraction is not all zero's
c
c
if (oIs_ecp.and.nprim.eq.1.and.ngen.eq.1.and.coeff(1,1).eq.0) then
write(luout,*) 'Local ECP potential is zero and ignored'
write(luout,*) ' '
return
endif
call bas_check_contractions(nprim,ngen,prim_max,coeff,expnt)
c
c Now have tag, contraction type, no. of contractions, no. of prims,