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New ggen by Norbert verified and re-commited; useless re-ordering 

removed from CP as well; redundant sorting routine kb07ad_cp90 removed;
routines sort_gvec moved into cp_fpmd.f90, together with the other
G-vector related routines taht shlould one day merged with those of PW


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6474 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2010-03-04 14:38:48 +00:00
parent affdef4e48
commit 102b7d2c8c
6 changed files with 141 additions and 394 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

98
CPV/cp_fpmd.f90
View File

@ -113,7 +113,8 @@ subroutine ggenb (b1b, b2b, b3b, nr1b ,nr2b, nr3b, nr1bx ,nr2bx, nr3bx, gcutb )
170 format(' ggenb: # of gb vectors < gcutb ngb = ',i6)
END IF
call kb07ad_cp90 (gb,ngb,idx)
idx(1)=0
call hpsort (ngb,gb,idx)
do ig=1,ngb-1
icurr=ig
@ -734,36 +735,6 @@ SUBROUTINE glocal( ng, g, ig_l2g, mill_l, ng_g, g2_g, mill_g, nr1, nr2, nr3, isi
if( ng /= ng_l ) call errore( ' glocal ', ' inconsistent number of G vectors ', ng_l )
allocate(idx(ng))
!
! reorder the local g's in order of increasing magnitude.
!
call kb07ad_cp90(g,ng,idx)
!
do ig=1,ng-1
icurr=ig
30 if(idx(icurr).ne.ig) then
it=ig_l2g(icurr)
ig_l2g(icurr)=ig_l2g(idx(icurr))
ig_l2g(idx(icurr))=it
mill=mill_l(:,icurr)
mill_l(:,icurr)=mill_l(:,idx(icurr))
mill_l(:,idx(icurr))=mill
!
it=icurr
icurr=idx(icurr)
idx(it)=it
if(idx(icurr).eq.ig) then
idx(icurr)=icurr
goto 35
endif
goto 30
endif
35 continue
end do
! ... Uncomment to make tests and comparisons with other codes
! IF ( ionode ) THEN
! DO ig=1,ng
@ -774,7 +745,7 @@ SUBROUTINE glocal( ng, g, ig_l2g, mill_l, ng_g, g2_g, mill_g, nr1, nr2, nr3, isi
! END IF
deallocate( idx )
! deallocate( idx )
RETURN
END SUBROUTINE glocal
@ -813,8 +784,8 @@ SUBROUTINE gchkrefold( ng, mill_l, nr1, nr2, nr3 )
nr3m1=(nr3-1)/2
end if
do ig=1,ng
if ( mill_l(1,ig).lt.-nr1m1.or.mill_l(1,ig).gt.nr1m1 .or. &
& mill_l(2,ig).lt.-nr2m1.or.mill_l(2,ig).gt.nr2m1 .or. &
if ( mill_l(1,ig).lt.-nr1m1.or.mill_l(1,ig).gt.nr1m1 .or. &
& mill_l(2,ig).lt.-nr2m1.or.mill_l(2,ig).gt.nr2m1 .or. &
& mill_l(3,ig).lt.-nr3m1.or.mill_l(3,ig).gt.nr3m1 ) &
& nrefold=nrefold+1
end do
@ -1007,6 +978,65 @@ END SUBROUTINE gshcount
!
return
end subroutine gcal
!
!---------------------------------------------------------------------
subroutine sort_gvec( ng, g2, mill )
!---------------------------------------------------------------------
!
! first the input variables
!
use kinds, ONLY: DP
use constants, ONLY: eps8
implicit none
INTEGER, INTENT(IN) :: ng
REAL(DP) :: g2( * )
INTEGER :: mill( 3, * )
REAL(DP), ALLOCATABLE :: gsort( : )
INTEGER, ALLOCATABLE :: idx( : )
INTEGER :: ig, icurr, it, im
REAL(DP) :: gsq
ALLOCATE( gsort( ng ) )
ALLOCATE( idx( ng ) )
DO ig = 1, ng
IF ( g2(ig) > eps8 ) THEN
gsort(ig) = g2(ig)
ELSE
gsort(ig) = 0.d0
END IF
END DO
idx(1) = 0
CALL hpsort_eps( ng, gsort( 1 ), idx( 1 ), eps8 )
! ... sort indices accordingly
DO ig = 1, ng-1
icurr = ig
30 IF( idx(icurr) /= ig ) THEN
! ... swap g-vec indices
im = mill(1,icurr); mill(1,icurr) = mill(1,idx(icurr)); mill(1,idx(icurr)) = im
im = mill(2,icurr); mill(2,icurr) = mill(2,idx(icurr)); mill(2,idx(icurr)) = im
im = mill(3,icurr); mill(3,icurr) = mill(3,idx(icurr)); mill(3,idx(icurr)) = im
! ... swap modules
gsq = g2( icurr ); g2( icurr ) = g2( idx(icurr) ); g2( idx(icurr) ) = gsq
! ... swap indices
it = icurr; icurr = idx(icurr); idx(it) = it
IF( idx(icurr) == ig ) THEN
idx(icurr) = icurr
ELSE
GOTO 30
END IF
END IF
END DO
DEALLOCATE( gsort )
DEALLOCATE( idx )
return
end subroutine sort_gvec
!=----------------------------------------------------------------------------=!

242
PW/ggen.f90
View File

@ -33,13 +33,12 @@ SUBROUTINE ggen()
! here a few local variables
!
REAL(DP) :: t (3), tt, swap
REAL(DP), ALLOCATABLE :: esort (:)
!
INTEGER :: ngmx, n1, n2, n3, n1s, n2s, n3s
!
REAL(DP), ALLOCATABLE :: g2sort_g(:)
! array containing all g vectors, on all processors: replicated data
INTEGER, ALLOCATABLE :: mill_g(:,:)
INTEGER, ALLOCATABLE :: mill_g(:,:), mill_unsorted(:,:)
! array containing all g vectors generators, on all processors:
! replicated data
INTEGER, ALLOCATABLE :: igsrt(:)
@ -63,60 +62,48 @@ SUBROUTINE ggen()
! and computes all the g vectors inside a sphere
!
ALLOCATE( ig_l2g( ngm_l ) )
ALLOCATE( mill_g( 3, ngm_g ) )
ALLOCATE( mill_g( 3, ngm_g ),mill_unsorted( 3, ngm_g ) )
ALLOCATE( igsrt( ngm_g ) )
ALLOCATE( g2sort_g( ngm_g ) )
g2sort_g(:) = 1.0d20
!
n1 = nr1 + 1
n2 = nr2 + 1
n3 = nr3 + 1
!
! save present value of ngm in ngmx variable
!
ngmx = ngm
!
ngm = 0
ngms = 0
DO i = - n1, n1
iloop: DO i = -nr1-1, nr1+1
!
! Gamma-only: exclude space with x < 0
! gamma-only: exclude space with x < 0
!
IF ( gamma_only .and. i < 0) GOTO 10
DO j = - n2, n2
IF ( gamma_only .and. i < 0) CYCLE iloop
jloop: DO j = -nr2-1, nr2+1
!
! exclude plane with x = 0, y < 0
! gamma-only: exclude plane with x = 0, y < 0
!
IF ( gamma_only .and. i == 0 .and. j < 0) GOTO 11
DO k = - n3, n3
IF ( gamma_only .and. i == 0 .and. j < 0) CYCLE jloop
kloop: DO k = -nr3-1, nr3+1
!
! exclude line with x = 0, y = 0, z < 0
! gamma-only: exclude line with x = 0, y = 0, z < 0
!
IF ( gamma_only .and. i == 0 .and. j == 0 .and. k < 0) GOTO 12
tt = 0.d0
DO ipol = 1, 3
t (ipol) = i * bg (ipol, 1) + j * bg (ipol, 2) + k * bg (ipol, 3)
tt = tt + t (ipol) * t (ipol)
ENDDO
IF ( gamma_only .and. i == 0 .and. j == 0 .and. k < 0) CYCLE kloop
t(:) = i * bg (:,1) + j * bg (:,2) + k * bg (:,3)
tt = sum(t(:)**2)
IF (tt <= gcutm) THEN
ngm = ngm + 1
IF (tt <= gcutms) ngms = ngms + 1
IF (ngm > ngm_g) CALL errore ('ggen', 'too many g-vectors', ngm)
mill_g( 1, ngm ) = i
mill_g( 2, ngm ) = j
mill_g( 3, ngm ) = k
mill_unsorted( :, ngm ) = (/ i,j,k /)
IF ( tt > eps8 ) THEN
g2sort_g(ngm) = tt
ELSE
g2sort_g(ngm) = 0.d0
ENDIF
ENDIF
12 CONTINUE
ENDDO
11 CONTINUE
ENDDO
10 CONTINUE
ENDDO
ENDDO kloop
ENDDO jloop
ENDDO iloop
IF (ngm /= ngm_g ) &
CALL errore ('ggen', 'g-vectors missing !', abs(ngm - ngm_g))
@ -125,118 +112,42 @@ SUBROUTINE ggen()
igsrt(1) = 0
CALL hpsort_eps( ngm_g, g2sort_g, igsrt, eps8 )
DEALLOCATE( g2sort_g )
DO ng = 1, ngm_g-1
indsw = ng
7 IF(igsrt(indsw) /= ng) THEN
! .. swap indices
DO i = 1, 3
iswap = mill_g(i,indsw)
mill_g(i,indsw) = mill_g(i,igsrt(indsw))
mill_g(i,igsrt(indsw)) = iswap
ENDDO
! .. swap indices
iswap = indsw; indsw = igsrt(indsw); igsrt(iswap) = iswap
IF(igsrt(indsw) == ng) THEN
igsrt(indsw)=indsw
ELSE
GOTO 7
ENDIF
ENDIF
ENDDO
mill_g(1,:) = mill_unsorted(1,igsrt(:))
mill_g(2,:) = mill_unsorted(2,igsrt(:))
mill_g(3,:) = mill_unsorted(3,igsrt(:))
DEALLOCATE( g2sort_g, igsrt, mill_unsorted )
DEALLOCATE( igsrt )
! WRITE( stdout, fmt="(//,' --- Executing new GGEN Loop ---',//)" )
ALLOCATE(esort(ngm) )
esort(:) = 1.0d20
ngm = 0
ngms = 0
DO ng = 1, ngm_g
ngloop: DO ng = 1, ngm_g
i = mill_g(1, ng)
j = mill_g(2, ng)
k = mill_g(3, ng)
#ifdef __PARA
m1 = mod (i, nr1) + 1
IF (m1.lt.1) m1 = m1 + nr1
IF (m1 < 1) m1 = m1 + nr1
m2 = mod (j, nr2) + 1
IF (m2.lt.1) m2 = m2 + nr2
IF (m2 < 1) m2 = m2 + nr2
mc = m1 + (m2 - 1) * nrx1
IF ( dfftp%isind ( mc ) .eq.0) GOTO 1
IF ( dfftp%isind ( mc ) == 0) CYCLE ngloop
#endif
tt = 0.d0
DO ipol = 1, 3
t (ipol) = i * bg (ipol, 1) + j * bg (ipol, 2) + k * bg (ipol, 3)
tt = tt + t (ipol) * t (ipol)
ENDDO
ngm = ngm + 1
IF (tt <= gcutms) ngms = ngms + 1
IF (ngm > ngmx) CALL errore ('ggen', 'too many g-vectors', ngm)
!
! Here map local and global g index !!!
!
ig_l2g( ngm ) = ng
!
g (1:3, ngm) = t (1:3)
gg (ngm) = tt
IF (tt > eps8) THEN
esort (ngm) = tt
ELSE
esort (ngm) = 0.d0
ENDIF
g (1:3, ngm) = i * bg (:, 1) + j * bg (:, 2) + k * bg (:, 3)
gg (ngm) = sum(g (1:3, ngm)**2)
1 CONTINUE
ENDDO
IF (gg (ngm) <= gcutms) ngms = ngms + 1
IF (ngm > ngmx) CALL errore ('ggen', 'too many g-vectors', ngm)
ENDDO ngloop
IF (ngm.ne.ngmx) &
CALL errore ('ggen', 'g-vectors missing !', abs(ngm - ngmx))
!
! reorder the g's in order of increasing magnitude. On exit
! from hpsort esort is ordered, and nl contains the new order.
!
! initialize the index inside sorting routine
IF (ngm /= ngmx) &
CALL errore ('ggen', 'g-vectors missing !', abs(ngm - ngmx))
nl (1) = 0
CALL hpsort_eps ( ngm, esort, nl, eps8 )
!
DEALLOCATE( esort )
!
! reorder also the g vectors, and nl
!
DO ng = 1, ngm - 1
20 indsw = nl (ng)
IF (indsw.ne.ng) THEN
DO ipol = 1, 3
swap = g (ipol, indsw)
g (ipol, indsw) = g (ipol, nl (indsw) )
g (ipol, nl (indsw) ) = swap
ENDDO
swap = gg (indsw)
gg (indsw) = gg (nl (indsw) )
gg (nl (indsw) ) = swap
!
! Remember: ig_l2g is the index of a given G vectors in the
! sorted global array containing all G vectors, it is used to
! collect all wave function components
!
iswap = ig_l2g( indsw )
ig_l2g( indsw ) = ig_l2g( nl(indsw) )
ig_l2g( nl(indsw) ) = iswap
iswap = nl (ng)
nl (ng) = nl (indsw)
nl (indsw) = iswap
GOTO 20
ENDIF
ENDDO
!
! here to initialize berry_phase
! CALL berry_setup(ngm, ngm_g, nr1, nr2, nr3, mill_g)
@ -252,40 +163,39 @@ SUBROUTINE ggen()
! Now set nl and nls with the correct fft correspondence
!
DO ng = 1, ngm
n1 = nint (g (1, ng) * at (1, 1) + g (2, ng) * at (2, 1) + g (3, &
ng) * at (3, 1) ) + 1
n1 = nint (sum(g (:, ng) * at (:, 1))) + 1
ig1 (ng) = n1 - 1
n1s = n1
IF (n1.lt.1) n1 = n1 + nr1
IF (n1s.lt.1) n1s = n1s + nr1s
n2 = nint (g (1, ng) * at (1, 2) + g (2, ng) * at (2, 2) + g (3, &
ng) * at (3, 2) ) + 1
IF (n1<1) n1 = n1 + nr1
IF (n1s<1) n1s = n1s + nr1s
n2 = nint (sum(g (:, ng) * at (:, 2))) + 1
ig2 (ng) = n2 - 1
n2s = n2
IF (n2.lt.1) n2 = n2 + nr2
IF (n2s.lt.1) n2s = n2s + nr2s
n3 = nint (g (1, ng) * at (1, 3) + g (2, ng) * at (2, 3) + g (3, &
ng) * at (3, 3) ) + 1
IF (n2<1) n2 = n2 + nr2
IF (n2s<1) n2s = n2s + nr2s
n3 = nint (sum(g (:, ng) * at (:, 3))) + 1
ig3 (ng) = n3 - 1
n3s = n3
IF (n3.lt.1) n3 = n3 + nr3
IF (n3s.lt.1) n3s = n3s + nr3s
IF (n1.le.nr1.and.n2.le.nr2.and.n3.le.nr3) THEN
#if defined (__PARA) && !defined (__USE_3D_FFT)
nl (ng) = n3 + ( dfftp%isind (n1 + (n2 - 1) * nrx1) - 1) * nrx3
IF (ng.le.ngms) nls (ng) = n3s + ( dffts%isind (n1s + (n2s - 1) &
* nrx1s) - 1) * nrx3s
#else
nl (ng) = n1 + (n2 - 1) * nrx1 + (n3 - 1) * nrx1 * nrx2
IF (ng.le.ngms) nls (ng) = n1s + (n2s - 1) * nrx1s + (n3s - 1) &
* nrx1s * nr2s
#endif
ELSE
IF (n3<1) n3 = n3 + nr3
IF (n3s<1) n3s = n3s + nr3s
IF (n1>nr1 .or. n2>nr2 .or. n3>nr3) &
CALL errore('ggen','Mesh too small?',ng)
ENDIF
#if defined (__PARA) && !defined (__USE_3D_FFT)
nl (ng) = n3 + ( dfftp%isind (n1 + (n2 - 1) * nrx1) - 1) * nrx3
IF (ng <= ngms) &
nls (ng) = n3s + ( dffts%isind (n1s + (n2s - 1) * nrx1s) - 1) * nrx3s
#else
nl (ng) = n1 + (n2 - 1) * nrx1 + (n3 - 1) * nrx1 * nrx2
IF (ng <= ngms) &
nls (ng) = n1s + (n2s - 1) * nrx1s + (n3s - 1) * nrx1s * nr2s
#endif
ENDDO
!
DEALLOCATE( mill_g )
DEALLOCATE( mill_g )
!
! calculate number of G shells: ngl
!
@ -321,7 +231,7 @@ SUBROUTINE ggen()
ENDIF
ENDDO
IF (igl.ne.ngl) CALL errore ('setup', 'igl <> ngl', ngl)
IF (igl /= ngl) CALL errore ('setup', 'igl <> ngl', ngl)
ENDIF
@ -332,11 +242,11 @@ END SUBROUTINE ggen
!
!-----------------------------------------------------------------------
SUBROUTINE index_minusg()
!----------------------------------------------------------------------
!
! compute indices nlm and nlms giving the correspondence
! between the fft mesh points and -G (for gamma-only calculations)
!
!----------------------------------------------------------------------
!
! compute indices nlm and nlms giving the correspondence
! between the fft mesh points and -G (for gamma-only calculations)
!
USE gvect, ONLY : ngm, nr1, nr2, nr3, &
nrx1, nrx2, nrx3, nlM, ig1, ig2, ig3
USE gsmooth, ONLY : nr1s, nr2s, nr3s, nrx1s, nrx3s, nlsm, ngms
@ -351,28 +261,30 @@ SUBROUTINE index_minusg()
n1s = n1
IF (n1 < 1) n1 = n1 + nr1
IF (n1s < 1) n1s = n1s + nr1s
n2 = -ig2 (ng) + 1
n2s = n2
IF (n2 < 1) n2 = n2 + nr2
IF (n2s < 1) n2s = n2s + nr2s
n3 = -ig3 (ng) + 1
n3s = n3
IF (n3 < 1) n3 = n3 + nr3
IF (n3s < 1) n3s = n3s + nr3s
IF (n1.le.nr1 .and. n2.le.nr2 .and. n3.le.nr3) THEN
#if defined (__PARA) && !defined (__USE_3D_FFT)
nlm(ng) = n3 + (dfftp%isind (n1 + (n2 - 1) * nrx1) - 1) * nrx3
IF (ng.le.ngms) nlsm(ng) = n3s + (dffts%isind (n1s + (n2s - 1) &
* nrx1s) - 1) * nrx3s
#else
nlm(ng) = n1 + (n2 - 1) * nrx1 + (n3 - 1) * nrx1 * nrx2
IF (ng.le.ngms) nlsm(ng) = n1s + (n2s - 1) * nrx1s + (n3s - 1) &
* nrx1s * nr2s
#endif
ELSE
IF (n1>nr1 .or. n2>nr2 .or. n3>nr3) THEN
CALL errore('index_minusg','Mesh too small?',ng)
ENDIF
#if defined (__PARA) && !defined (__USE_3D_FFT)
nlm(ng) = n3 + (dfftp%isind (n1 + (n2 - 1) * nrx1) - 1) * nrx3
IF (ng<=ngms) &
nlsm(ng) = n3s + (dffts%isind (n1s + (n2s - 1) * nrx1s) - 1) * nrx3s
#else
nlm(ng) = n1 + (n2 - 1) * nrx1 + (n3 - 1) * nrx1 * nrx2
IF (ng<=ngms) &
nlsm(ng) = n1s + (n2s - 1) * nrx1s + (n3s - 1) * nrx1s * nr2s
#endif
ENDDO
END SUBROUTINE index_minusg

1
TODO
View File

@ -216,7 +216,6 @@ TODO LIST - February 2010
4.5 Trouble-makers. inconsistencies, etc
4.5.1 Negative Charge problems (see qe-forge, H on graphene)
4.5.2 Miller indices: a potential memory bottleneck, used only for GWW!!!
4.5.3 G-vector shells, especially in the variable-cell case, and the
various tricks to reduce cpu by not re-calculating things that
depend on |G| only (see e.g. qvan2). Maybe we should move to

1
flib/Makefile
View File

@ -36,7 +36,6 @@ sph_bes.o \
sph_dbes.o \
transto.o \
date_and_tim.o \
sort_gvec.o \
volume.o \
dylmr2.o \
ylmr2.o

127
flib/sort.f90
View File

@ -355,130 +355,3 @@ subroutine ihpsort (n, ia, ind)
goto 10
!
end subroutine ihpsort
!-------------------------------------------------------------------------
subroutine kb07ad_cp90(count,n,idx)
!-------------------------------------------------------------------------
!
! kb07ad handles double precision variables
! standard fortran 66 (a verified pfort subroutine)
! the work-space 'mark' of length 50 permits up to 2**(50/2) numbers
! to be sorted.
implicit none
integer :: n, idx(*)
real(8) :: count(*)
real(8) :: av, x
integer :: k1, ifk, lngth, ip, k, it, ifka, intest, iy
integer :: i, m, la, is, idf, mloop, is1, j, mark(50)
! set index array to original order .
do i=1,n
idx(i)=i
end do
! check that a trivial case has not been entered .
if(n.eq.1) go to 10
if(n.gt.1) go to 30
write(6,20)
20 format(///20x,'***kb07ad***no numbers to be sorted ** return to', &
& ' calling program' )
goto 10
! 'm' is the length of segment which is short enough to enter
! the final sorting routine. it may be easily changed.
30 m=12
! set up initial values.
la=2
is=1
idf=n
do 190 mloop=1,n
! if segment is short enough sort with final sorting routine .
ifka=idf-is
if((ifka+1).gt.m)goto 70
!********* final sorting ***
! ( a simple bubble sort )
is1=is+1
do 60 j=is1,idf
i=j
40 if(count(i-1).lt.count(i))goto 60
if(count(i-1).gt.count(i))goto 50
if(idx(i-1).lt.idx(i))goto 60
50 av=count(i-1)
count(i-1)=count(i)
count(i)=av
it=idx(i-1)
idx(i-1)=idx(i)
idx(i)=it
i=i-1
if(i.gt.is)goto 40
60 continue
la=la-2
goto 170
! ******* quicksort ********
! select the number in the central position in the segment as
! the test number.replace it with the number from the segment's
! highest address.
70 iy=(is+idf)/2
x=count(iy)
intest=idx(iy)
count(iy)=count(idf)
idx(iy)=idx(idf)
! the markers 'i' and 'ifk' are used for the beginning and end
! of the section not so far tested against the present value
! of x .
k=1
ifk=idf
! we alternate between the outer loop that increases i and the
! inner loop that reduces ifk, moving numbers and indices as
! necessary, until they meet .
do 110 i=is,idf
if(x.gt.count(i))goto 110
if(x.lt.count(i))goto 80
if(intest.gt.idx(i))goto 110
80 if(i.ge.ifk)goto 120
count(ifk)=count(i)
idx(ifk)=idx(i)
k1=k
do 100 k=k1,ifka
ifk=idf-k
if(count(ifk).gt.x)goto 100
if(count(ifk).lt.x)goto 90
if(intest.le.idx(ifk))goto 100
90 if(i.ge.ifk)goto 130
count(i)=count(ifk)
idx(i)=idx(ifk)
go to 110
100 continue
goto 120
110 continue
! return the test number to the position marked by the marker
! which did not move last. it divides the initial segment into
! 2 parts. any element in the first part is less than or equal
! to any element in the second part, and they may now be sorted
! independently .
120 count(ifk)=x
idx(ifk)=intest
ip=ifk
goto 140
130 count(i)=x
idx(i)=intest
ip=i
! store the longer subdivision in workspace.
140 if((ip-is).gt.(idf-ip))goto 150
mark(la)=idf
mark(la-1)=ip+1
idf=ip-1
goto 160
150 mark(la)=ip-1
mark(la-1)=is
is=ip+1
! find the length of the shorter subdivision.
160 lngth=idf-is
if(lngth.le.0)goto 180
! if it contains more than one element supply it with workspace .
la=la+2
goto 190
170 if(la.le.0)goto 10
! obtain the address of the shortest segment awaiting quicksort
180 idf=mark(la)
is=mark(la-1)
190 continue
10 return
end subroutine kb07ad_cp90

66
flib/sort_gvec.f90
View File

@ -1,66 +0,0 @@
!
! Copyright (C) 2001 PWSCF group
! 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 sort_gvec( ng, g2, mill )
!---------------------------------------------------------------------
!
! first the input variables
!
use kinds, ONLY: DP
use constants, ONLY: eps8
implicit none
INTEGER, INTENT(IN) :: ng
REAL(DP) :: g2( * )
INTEGER :: mill( 3, * )
REAL(DP), ALLOCATABLE :: gsort( : )
INTEGER, ALLOCATABLE :: idx( : )
INTEGER :: ig, icurr, it, im
REAL(DP) :: gsq
ALLOCATE( gsort( ng ) )
ALLOCATE( idx( ng ) )
DO ig = 1, ng
IF ( g2(ig) > eps8 ) THEN
gsort(ig) = g2(ig)
ELSE
gsort(ig) = 0.d0
END IF
END DO
idx(1) = 0
CALL hpsort_eps( ng, gsort( 1 ), idx( 1 ), eps8 )
! ... sort indices accordingly
DO ig = 1, ng-1
icurr = ig
30 IF( idx(icurr) /= ig ) THEN
! ... swap g-vec indices
im = mill(1,icurr); mill(1,icurr) = mill(1,idx(icurr)); mill(1,idx(icurr)) = im
im = mill(2,icurr); mill(2,icurr) = mill(2,idx(icurr)); mill(2,idx(icurr)) = im
im = mill(3,icurr); mill(3,icurr) = mill(3,idx(icurr)); mill(3,idx(icurr)) = im
! ... swap modules
gsq = g2( icurr ); g2( icurr ) = g2( idx(icurr) ); g2( idx(icurr) ) = gsq
! ... swap indices
it = icurr; icurr = idx(icurr); idx(it) = it
IF( idx(icurr) == ig ) THEN
idx(icurr) = icurr
ELSE
GOTO 30
END IF
END IF
END DO
DEALLOCATE( gsort )
DEALLOCATE( idx )
return
end subroutine sort_gvec