mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 11:25:26 +02:00
Bug in MO cache
This commit is contained in:
parent
8854eeb457
commit
80e5819658
|
@ -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)
|
call bielec_integrals_index(i,j,k,l,idx)
|
||||||
!DIR$ FORCEINLINE
|
!DIR$ FORCEINLINE
|
||||||
call map_get(map,idx,tmp)
|
call map_get(map,idx,tmp)
|
||||||
tmp = tmp
|
|
||||||
else
|
else
|
||||||
ii = l-ao_integrals_cache_min
|
ii = l-ao_integrals_cache_min
|
||||||
ii = ior( ishft(ii,6), k-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
|
! Min and max values of the MOs for which the integrals are in the cache
|
||||||
END_DOC
|
END_DOC
|
||||||
mo_integrals_cache_min_8 = max(1_8,elec_alpha_num - 63_8)
|
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_min = max(1,elec_alpha_num - 63)
|
||||||
mo_integrals_cache_max = min(mo_tot_num,mo_integrals_cache_min+127)
|
mo_integrals_cache_max = min(mo_tot_num,mo_integrals_cache_min+127)
|
||||||
|
|
||||||
|
|
Loading…
Reference in New Issue
Block a user