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Binary search in det to configuration

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This commit is contained in:
Anthony Scemama 2021-01-21 22:28:13 +01:00
parent 7e4d08f51f
commit 9ea755c757
1 changed files with 13 additions and 26 deletions
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39
src/determinants/configurations.irp.f
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@ -319,7 +319,7 @@ BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ]
! Returns the index of the configuration for each determinant ! Returns the index of the configuration for each determinant
END_DOC END_DOC
integer :: i,j,k,r,l integer :: i,j,k,r,l
integer*8 :: key integer*8 :: key, key2
integer(bit_kind) :: occ(N_int,2) integer(bit_kind) :: occ(N_int,2)
logical :: found logical :: found
integer*8, allocatable :: bit_tmp(:) integer*8, allocatable :: bit_tmp(:)
@ -340,36 +340,23 @@ BEGIN_PROVIDER [ integer, det_to_configuration, (N_det) ]
key = configuration_search_key(occ,N_int) key = configuration_search_key(occ,N_int)
! TODO: Binary search l = 0
l = 1 r = N_configuration+1
r = N_configuration j = shiftr(r-l,1)
! do while(r-l > 32) do while (j>=1)
! j = shiftr(r+l,1) j = j+l
! if (bit_tmp(j) < key) then key2 = configuration_search_key(psi_configuration(1,1,j),N_int)
! l = j if (key2 == key) then
! else
! r = j
! endif
! enddo
do j=l,r
found = .True.
do k=1,N_int
if ( (occ(k,1) /= psi_configuration(k,1,j)) &
.or. (occ(k,2) /= psi_configuration(k,2,j)) ) then
found = .False.
exit
endif
enddo
if (found) then
det_to_configuration(i) = j det_to_configuration(i) = j
exit exit
else if (key2 > key) then
r = j
else
l = j
endif endif
j = shiftr(r-l,1)
enddo enddo
if (.not.found) then
print *, '3 bug in ', irp_here
stop -1
endif
enddo enddo
!$OMP END PARALLEL DO !$OMP END PARALLEL DO
deallocate(bit_tmp) deallocate(bit_tmp)