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fix for issue https://github.com/nwchemgit/nwchem/issues/1241

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edoapra 2026-02-02 15:30:44 -08:00
parent b9c2fa81f9
commit 1562986dda
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1 changed files with 6 additions and 2 deletions
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8
src/NWints/api/exactd_mem.F
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@ -172,7 +172,7 @@ c::local
integer bra_prim, ket_prim, ket_lim
integer bra_gen, ket_gen
integer max_nbf_bra,max_nbf_ket, nat
integer bra_fact, ket_fact
integer bra_fact, ket_fact, lp
double precision factor
c
#include "bas_exndcf_sfn.fh"
@ -238,7 +238,11 @@ c
ket_gen = 1
endif
c
memdum = 60 000 000
c must be larger than NPP*Lp3*ncenters (line 340 of hf1d.F)
lp=bra_type+ket_type+1
memdum= (((lp+1)*(lp+2)*(lp+3))/6*
* nat*bra_prim*ket_prim)*125/100
memdum=max(memdum,60000000)
nint = int_unint(brain,ibc,ketin,ikc,0,0,0,0)
call hf1d(
& dbl_mb(mb_exndcf(1,1)), dbl_mb(mb_exndcf(1,1)),