! ! Copyright (C) 2001-2022 Quantum ESPRESSO Foundation ! This file is distributed under the terms of the ! GNU General Public License. See the file `License' ! in the root directory of the present distribution, ! or http://www.gnu.org/copyleft/gpl.txt . ! !--------------------------------------------------------------------- subroutine hpsort_eps (n, ra, ind, eps) !--------------------------------------------------------------------- !! Sort an array ra(1:n) into ascending order using heapsort algorithm, !! and considering two elements being equal if their values differ !! for less than "eps". IMPORTANT NOTICE (PG February 2022): !! Assume you have in input a,b,c with c < b < a and a-b < eps, b-c < eps, !! but a-c > eps. The resulting output order should be c,a,b, but may turn !! out to be a,b,c instead. I think this is a bug. I don't know how to fix !! it, I am not sure it does any harm, but re-ordering k+G with this same !! routine may yield a different ordering for k+G and G vectors even if k=0. !! This is a bug that has been around for years. The current work-around !! (in routine gk_sort) is to avoid recomputing indices for k+G if k=0. !! !! \(\text{n}\) is input, \(\text{ra}\) is replaced on output by its !! sorted rearrangement. !! Create an index table (ind) by making an exchange in the index array !! whenever an exchange is made on the sorted data array (\(\text{ra}\)). !! In case of equal values in the data array (\(\text{ra}\)) the values !! in the index array (ind) are used to order the entries. !! If on input ind(1) = 0 then indices are initialized in the routine, !! if on input ind(1) != 0 then indices are assumed to have been !! initialized before entering the routine and these indices are carried !! around during the sorting process. ! ! no work space needed ! ! free us from machine-dependent sorting-routines ! ! ! adapted from Numerical Recipes pg. 329 (new edition) ! use kinds, only : DP implicit none !-input/output variables integer, intent(in) :: n integer, intent(inout) :: ind (*) real(DP), intent(inout) :: ra (*) real(DP), intent(in) :: eps !-local variables integer :: i, ir, j, l, iind real(DP) :: rra ! initialize index array if (ind (1) .eq.0) then do i = 1, n ind (i) = i enddo endif ! nothing to order if (n.lt.2) return ! initialize indices for hiring and retirement-promotion phase l = n / 2 + 1 ir = n sorting: do ! still in hiring phase if ( l .gt. 1 ) then l = l - 1 rra = ra (l) iind = ind (l) ! in retirement-promotion phase. else ! clear a space at the end of the array rra = ra (ir) ! iind = ind (ir) ! retire the top of the heap into it ra (ir) = ra (1) ! ind (ir) = ind (1) ! decrease the size of the corporation ir = ir - 1 ! done with the last promotion if ( ir .eq. 1 ) then ! the least competent worker at all ! ra (1) = rra ! ind (1) = iind exit sorting endif endif ! wheter in hiring or promotion phase, we i = l ! set up to place rra in its proper level j = l + l ! do while ( j .le. ir ) if ( j .lt. ir ) then ! compare to better underling if ( abs(ra(j)-ra(j+1)).ge.eps ) then if (ra(j).lt.ra(j+1)) j = j + 1 else ! this means ra(j) == ra(j+1) within tolerance if (ind (j) .lt.ind (j + 1) ) j = j + 1 endif endif ! demote rra if ( abs(rra - ra(j)).ge.eps ) then if (rra.lt.ra(j)) then ra (i) = ra (j) ind (i) = ind (j) i = j j = j + j else ! set j to terminate do-while loop j = ir + 1 end if else !this means rra == ra(j) within tolerance ! demote rra if (iind.lt.ind (j) ) then ra (i) = ra (j) ind (i) = ind (j) i = j j = j + j else ! set j to terminate do-while loop j = ir + 1 endif end if enddo ra (i) = rra ind (i) = iind end do sorting ! end subroutine hpsort_eps ! !--------------------------------------------------------------------- subroutine hpsort (n, ra, ind) !--------------------------------------------------------------------- !! Sort an array ra(1:n) into ascending order using heapsort algorithm. !! As hpsort_eps, without the "eps" trick (or equivalently, eps=0) ! use kinds, only : DP implicit none !-input/output variables integer :: n integer :: ind (*) real(DP) :: ra (*) !-local variables integer :: i, ir, j, l, iind real(DP) :: rra ! initialize index array if (ind (1) .eq.0) then do i = 1, n ind (i) = i enddo endif ! nothing to order if (n.lt.2) return ! initialize indices for hiring and retirement-promotion phase l = n / 2 + 1 ir = n 10 continue ! still in hiring phase if (l.gt.1) then l = l - 1 rra = ra (l) iind = ind (l) ! in retirement-promotion phase. else ! clear a space at the end of the array rra = ra (ir) ! iind = ind (ir) ! retire the top of the heap into it ra (ir) = ra (1) ! ind (ir) = ind (1) ! decrease the size of the corporation ir = ir - 1 ! done with the last promotion if (ir.eq.1) then ! the least competent worker at all ! ra (1) = rra ! ind (1) = iind return endif endif ! wheter in hiring or promotion phase, we i = l ! set up to place rra in its proper level j = l + l ! do while (j.le.ir) if (j.lt.ir) then ! compare to better underling if (ra (j) .lt.ra (j + 1) ) then j = j + 1 elseif (ra (j) .eq.ra (j + 1) ) then if (ind (j) .lt.ind (j + 1) ) j = j + 1 endif endif ! demote rra if (rra.lt.ra (j) ) then ra (i) = ra (j) ind (i) = ind (j) i = j j = j + j elseif (rra.eq.ra (j) ) then ! demote rra if (iind.lt.ind (j) ) then ra (i) = ra (j) ind (i) = ind (j) i = j j = j + j else ! set j to terminate do-while loop j = ir + 1 endif ! this is the right place for rra else ! set j to terminate do-while loop j = ir + 1 endif enddo ra (i) = rra ind (i) = iind goto 10 ! end subroutine hpsort ! !--------------------------------------------------------------------- subroutine ihpsort (n, ia, ind) !--------------------------------------------------------------------- !! As "hpsort", for integer array ia(1:n) ! implicit none !-input/output variables integer :: n integer :: ind (*) integer :: ia (*) !-local variables integer :: i, ir, j, l, iind integer :: iia ! initialize index array if (ind (1) .eq.0) then do i = 1, n ind (i) = i enddo endif ! nothing to order if (n.lt.2) return ! initialize indices for hiring and retirement-promotion phase l = n / 2 + 1 ir = n 10 continue ! still in hiring phase if (l.gt.1) then l = l - 1 iia = ia (l) iind = ind (l) ! in retirement-promotion phase. else ! clear a space at the end of the array iia = ia (ir) ! iind = ind (ir) ! retire the top of the heap into it ia (ir) = ia (1) ! ind (ir) = ind (1) ! decrease the size of the corporation ir = ir - 1 ! done with the last promotion if (ir.eq.1) then ! the least competent worker at all ! ia (1) = iia ! ind (1) = iind return endif endif ! wheter in hiring or promotion phase, we i = l ! set up to place iia in its proper level j = l + l ! do while (j.le.ir) if (j.lt.ir) then ! compare to better underling if (ia (j) .lt.ia (j + 1) ) then j = j + 1 elseif (ia (j) .eq.ia (j + 1) ) then if (ind (j) .lt.ind (j + 1) ) j = j + 1 endif endif ! demote iia if (iia.lt.ia (j) ) then ia (i) = ia (j) ind (i) = ind (j) i = j j = j + j elseif (iia.eq.ia (j) ) then ! demote iia if (iind.lt.ind (j) ) then ia (i) = ia (j) ind (i) = ind (j) i = j j = j + j else ! set j to terminate do-while loop j = ir + 1 endif ! this is the right place for iia else ! set j to terminate do-while loop j = ir + 1 endif enddo ia (i) = iia ind (i) = iind goto 10 ! end subroutine ihpsort