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Never free HFX buffer in case numerical RI-MP2 stress tensor is

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required.


svn-origin-rev: 13498
This commit is contained in:
Mauro Del Ben 2014-01-24 16:38:36 +00:00
parent fc2df5b857
commit 30ca1786be
1 changed files with 5 additions and 1 deletions
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6
src/mp2.F
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@ -360,7 +360,11 @@ MODULE mp2
free_hfx_buffer=.TRUE.
IF(calc_forces.AND.(.NOT.mp2_env%ri_mp2%free_hfx_buffer)) free_hfx_buffer=.FALSE.
END IF
IF(qs_env%virial%pv_numer) free_hfx_buffer=.FALSE.
IF(qs_env%virial%pv_numer) THEN
! in the case of numerical stress we don't have to free the HFX integrals
free_hfx_buffer=.FALSE.
mp2_env%ri_mp2%free_hfx_buffer=.FALSE.
END IF
IF(free_hfx_buffer) THEN
CALL timeset(routineN//"_free_hfx",handle2)
CALL section_vals_get(hfx_sections,n_repetition=n_rep_hf,error=error)