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Code Issues Releases Wiki Activity

Fixed SOP

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This commit is contained in:
Anthony Scemama 2018-11-21 23:34:17 +01:00
parent a77093577e
commit c78fde9523
1 changed files with 7 additions and 2 deletions
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9
src/Determinants/occ_pattern.irp.f
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@ -318,14 +318,14 @@ BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ]
enddo
!$OMP PARALLEL DO DEFAULT(SHARED) &
!$OMP PRIVATE(i,k,j,found,occ)
!$OMP PRIVATE(i,k,j,r,l,key,found,occ)
do i=1,N_det
do k = 1, N_int
occ(k,1) = ieor(psi_det(k,1,i),psi_det(k,2,i))
occ(k,2) = iand(psi_det(k,1,i),psi_det(k,2,i))
enddo
key = occ_pattern_search_key(psi_occ_pattern(1,1,i),N_int)
key = occ_pattern_search_key(occ,N_int)
! Binary search
l = 1
@ -378,9 +378,14 @@ BEGIN_PROVIDER [ integer, det_to_occ_pattern, (N_det) ]
exit
endif
r = r+1
if (.not.found) then
print *, '3 bug in ', irp_here
stop -1
endif
enddo
enddo
!$OMP END PARALLEL DO
deallocate(bit_tmp)
END_PROVIDER