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Bug in MO cache

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This commit is contained in:
Anthony Scemama 2017-10-20 16:08:41 +02:00
parent 8854eeb457
commit 80e5819658
1 changed files with 1 additions and 2 deletions
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3
src/Integrals_Bielec/map_integrals.irp.f
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@ -179,7 +179,6 @@ double precision function get_ao_bielec_integral(i,j,k,l,map) result(result)
call bielec_integrals_index(i,j,k,l,idx)
!DIR$ FORCEINLINE
call map_get(map,idx,tmp)
tmp = tmp
else
ii = l-ao_integrals_cache_min
ii = ior( ishft(ii,6), k-ao_integrals_cache_min)
@ -336,7 +335,7 @@ end
! Min and max values of the MOs for which the integrals are in the cache
END_DOC
mo_integrals_cache_min_8 = max(1_8,elec_alpha_num - 63_8)
mo_integrals_cache_max_8 = min(int(mo_tot_num,8),mo_integrals_cache_min+127_8)
mo_integrals_cache_max_8 = min(int(mo_tot_num,8),mo_integrals_cache_min_8+127_8)
mo_integrals_cache_min = max(1,elec_alpha_num - 63)
mo_integrals_cache_max = min(mo_tot_num,mo_integrals_cache_min+127)