mirror of https://gitlab.com/QEF/q-e.git
381 lines
10 KiB
Fortran
381 lines
10 KiB
Fortran
!
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! Copyright (C) 2001-2009 Quantum ESPRESSO group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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!-----------------------------------------------------------------------
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SUBROUTINE ggen()
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!----------------------------------------------------------------------
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!
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! This routine generates all the reciprocal lattice vectors
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! contained in the sphere of radius gcutm. Furthermore it
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! computes the indices nl which give the correspondence
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! between the fft mesh points and the array of g vectors.
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!
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USE kinds, ONLY : DP
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USE cell_base, ONLY : at, bg
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USE reciprocal_vectors, ONLY : ig_l2g
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USE gvect, ONLY : g, gg, ngm, ngm_g, ngm_l, nr1, nr2, nr3, &
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gcutm, nrx1, nrx2, nrx3, ig1, ig2, ig3, &
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nl, gstart, gl, ngl, igtongl
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USE gsmooth, ONLY : ngms, gcutms, ngms_g, nr1s, nr2s, nr3s, &
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nrx1s, nrx3s, nls
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USE control_flags, ONLY : gamma_only
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USE cellmd, ONLY : lmovecell
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USE constants, ONLY : eps8
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USE fft_base, ONLY : dfftp, dffts
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IMPLICIT NONE
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!
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! here a few local variables
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!
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REAL(DP) :: t (3), tt, swap
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REAL(DP), ALLOCATABLE :: esort (:)
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!
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INTEGER :: ngmx, n1, n2, n3, n1s, n2s, n3s
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!
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REAL(DP), ALLOCATABLE :: g2sort_g(:)
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! array containing all g vectors, on all processors: replicated data
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INTEGER, ALLOCATABLE :: mill_g(:,:)
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! array containing all g vectors generators, on all processors:
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! replicated data
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INTEGER, ALLOCATABLE :: igsrt(:)
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!
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#ifdef __PARA
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INTEGER :: m1, m2, mc
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!
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#endif
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INTEGER :: i, j, k, ipol, ng, igl, iswap, indsw
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!
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! counters
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!
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! set the total number of fft mesh points and and initial value of gg
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! The choice of gcutm is due to the fact that we have to order the
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! vectors after computing them.
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!
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gg(:) = gcutm + 1.d0
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!
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! set d vector for unique ordering
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!
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! and computes all the g vectors inside a sphere
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!
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ALLOCATE( ig_l2g( ngm_l ) )
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ALLOCATE( mill_g( 3, ngm_g ) )
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ALLOCATE( igsrt( ngm_g ) )
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ALLOCATE( g2sort_g( ngm_g ) )
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g2sort_g(:) = 1.0d20
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!
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n1 = nr1 + 1
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n2 = nr2 + 1
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n3 = nr3 + 1
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!
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! save present value of ngm in ngmx variable
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!
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ngmx = ngm
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!
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ngm = 0
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ngms = 0
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DO i = - n1, n1
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!
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! Gamma-only: exclude space with x < 0
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!
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IF ( gamma_only .AND. i < 0) go to 10
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DO j = - n2, n2
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!
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! exclude plane with x = 0, y < 0
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!
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IF ( gamma_only .AND. i == 0 .AND. j < 0) go to 11
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DO k = - n3, n3
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!
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! exclude line with x = 0, y = 0, z < 0
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!
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IF ( gamma_only .AND. i == 0 .AND. j == 0 .AND. k < 0) go to 12
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tt = 0.d0
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DO ipol = 1, 3
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t (ipol) = i * bg (ipol, 1) + j * bg (ipol, 2) + k * bg (ipol, 3)
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tt = tt + t (ipol) * t (ipol)
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ENDDO
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IF (tt <= gcutm) THEN
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ngm = ngm + 1
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IF (tt <= gcutms) ngms = ngms + 1
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IF (ngm > ngm_g) CALL errore ('ggen', 'too many g-vectors', ngm)
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mill_g( 1, ngm ) = i
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mill_g( 2, ngm ) = j
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mill_g( 3, ngm ) = k
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IF ( tt > eps8 ) THEN
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g2sort_g(ngm) = tt
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ELSE
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g2sort_g(ngm) = 0.d0
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ENDIF
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END IF
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12 CONTINUE
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ENDDO
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11 CONTINUE
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ENDDO
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10 CONTINUE
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ENDDO
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IF (ngm /= ngm_g ) &
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CALL errore ('ggen', 'g-vectors missing !', ABS(ngm - ngm_g))
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IF (ngms /= ngms_g) &
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CALL errore ('ggen', 'smooth g-vectors missing !', ABS(ngms - ngms_g))
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igsrt(1) = 0
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CALL hpsort_eps( ngm_g, g2sort_g, igsrt, eps8 )
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DEALLOCATE( g2sort_g )
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DO ng = 1, ngm_g-1
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indsw = ng
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7 IF(igsrt(indsw) /= ng) THEN
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! .. swap indices
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DO i = 1, 3
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iswap = mill_g(i,indsw)
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mill_g(i,indsw) = mill_g(i,igsrt(indsw))
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mill_g(i,igsrt(indsw)) = iswap
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END DO
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! .. swap indices
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iswap = indsw; indsw = igsrt(indsw); igsrt(iswap) = iswap
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IF(igsrt(indsw) == ng) THEN
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igsrt(indsw)=indsw
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ELSE
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GOTO 7
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END IF
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END IF
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END DO
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DEALLOCATE( igsrt )
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! WRITE( stdout, fmt="(//,' --- Executing new GGEN Loop ---',//)" )
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ALLOCATE(esort(ngm) )
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esort(:) = 1.0d20
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ngm = 0
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ngms = 0
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DO ng = 1, ngm_g
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i = mill_g(1, ng)
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j = mill_g(2, ng)
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k = mill_g(3, ng)
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#ifdef __PARA
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m1 = MOD (i, nr1) + 1
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IF (m1.LT.1) m1 = m1 + nr1
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m2 = MOD (j, nr2) + 1
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IF (m2.LT.1) m2 = m2 + nr2
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mc = m1 + (m2 - 1) * nrx1
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IF ( dfftp%isind ( mc ) .EQ.0) GOTO 1
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#endif
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tt = 0.d0
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DO ipol = 1, 3
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t (ipol) = i * bg (ipol, 1) + j * bg (ipol, 2) + k * bg (ipol, 3)
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tt = tt + t (ipol) * t (ipol)
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ENDDO
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ngm = ngm + 1
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IF (tt <= gcutms) ngms = ngms + 1
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IF (ngm > ngmx) CALL errore ('ggen', 'too many g-vectors', ngm)
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!
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! Here map local and global g index !!!
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!
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ig_l2g( ngm ) = ng
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!
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g (1:3, ngm) = t (1:3)
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gg (ngm) = tt
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IF (tt > eps8) THEN
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esort (ngm) = tt
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ELSE
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esort (ngm) = 0.d0
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ENDIF
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1 CONTINUE
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ENDDO
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IF (ngm.NE.ngmx) &
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CALL errore ('ggen', 'g-vectors missing !', ABS(ngm - ngmx))
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!
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! reorder the g's in order of increasing magnitude. On exit
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! from hpsort esort is ordered, and nl contains the new order.
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!
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! initialize the index inside sorting routine
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nl (1) = 0
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CALL hpsort_eps ( ngm, esort, nl, eps8 )
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!
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DEALLOCATE( esort )
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!
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! reorder also the g vectors, and nl
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!
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DO ng = 1, ngm - 1
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20 indsw = nl (ng)
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IF (indsw.NE.ng) THEN
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DO ipol = 1, 3
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swap = g (ipol, indsw)
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g (ipol, indsw) = g (ipol, nl (indsw) )
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g (ipol, nl (indsw) ) = swap
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ENDDO
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swap = gg (indsw)
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gg (indsw) = gg (nl (indsw) )
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gg (nl (indsw) ) = swap
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!
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! Remember: ig_l2g is the index of a given G vectors in the
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! sorted global array containing all G vectors, it is used to
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! collect all wave function components
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!
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iswap = ig_l2g( indsw )
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ig_l2g( indsw ) = ig_l2g( nl(indsw) )
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ig_l2g( nl(indsw) ) = iswap
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iswap = nl (ng)
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nl (ng) = nl (indsw)
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nl (indsw) = iswap
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GOTO 20
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ENDIF
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ENDDO
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!
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! here to initialize berry_phase
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! CALL berry_setup(ngm, ngm_g, nr1, nr2, nr3, mill_g)
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!
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! determine first nonzero g vector
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!
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IF (gg(1).LE.eps8) THEN
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gstart=2
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ELSE
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gstart=1
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END IF
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!
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! Now set nl and nls with the correct fft correspondence
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!
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DO ng = 1, ngm
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n1 = NINT (g (1, ng) * at (1, 1) + g (2, ng) * at (2, 1) + g (3, &
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ng) * at (3, 1) ) + 1
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ig1 (ng) = n1 - 1
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n1s = n1
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IF (n1.LT.1) n1 = n1 + nr1
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IF (n1s.LT.1) n1s = n1s + nr1s
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n2 = NINT (g (1, ng) * at (1, 2) + g (2, ng) * at (2, 2) + g (3, &
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ng) * at (3, 2) ) + 1
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ig2 (ng) = n2 - 1
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n2s = n2
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IF (n2.LT.1) n2 = n2 + nr2
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IF (n2s.LT.1) n2s = n2s + nr2s
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n3 = NINT (g (1, ng) * at (1, 3) + g (2, ng) * at (2, 3) + g (3, &
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ng) * at (3, 3) ) + 1
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ig3 (ng) = n3 - 1
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n3s = n3
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IF (n3.LT.1) n3 = n3 + nr3
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IF (n3s.LT.1) n3s = n3s + nr3s
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IF (n1.LE.nr1.AND.n2.LE.nr2.AND.n3.LE.nr3) THEN
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#if defined (__PARA) && !defined (__USE_3D_FFT)
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nl (ng) = n3 + ( dfftp%isind (n1 + (n2 - 1) * nrx1) - 1) * nrx3
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IF (ng.LE.ngms) nls (ng) = n3s + ( dffts%isind (n1s + (n2s - 1) &
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* nrx1s) - 1) * nrx3s
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#else
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nl (ng) = n1 + (n2 - 1) * nrx1 + (n3 - 1) * nrx1 * nrx2
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IF (ng.LE.ngms) nls (ng) = n1s + (n2s - 1) * nrx1s + (n3s - 1) &
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* nrx1s * nr2s
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#endif
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ELSE
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CALL errore('ggen','Mesh too small?',ng)
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ENDIF
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ENDDO
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!
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DEALLOCATE( mill_g )
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!
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! calculate number of G shells: ngl
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!
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IF (lmovecell) THEN
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!
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! in case of a variable cell run each G vector has its shell
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!
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ngl = ngm
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gl => gg
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DO ng = 1, ngm
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igtongl (ng) = ng
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ENDDO
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ELSE
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!
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! G vectors are grouped in shells with the same norm
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!
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ngl = 1
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igtongl (1) = 1
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DO ng = 2, ngm
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IF (gg (ng) > gg (ng - 1) + eps8) THEN
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ngl = ngl + 1
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ENDIF
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igtongl (ng) = ngl
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ENDDO
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ALLOCATE (gl( ngl))
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gl (1) = gg (1)
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igl = 1
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DO ng = 2, ngm
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IF (gg (ng) > gg (ng - 1) + eps8) THEN
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igl = igl + 1
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gl (igl) = gg (ng)
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ENDIF
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ENDDO
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IF (igl.NE.ngl) CALL errore ('setup', 'igl <> ngl', ngl)
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ENDIF
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IF ( gamma_only) CALL index_minusg()
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RETURN
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END SUBROUTINE ggen
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!
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!-----------------------------------------------------------------------
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SUBROUTINE index_minusg()
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!----------------------------------------------------------------------
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!
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! compute indices nlm and nlms giving the correspondence
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! between the fft mesh points and -G (for gamma-only calculations)
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!
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USE gvect, ONLY : ngm, nr1, nr2, nr3, &
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nrx1, nrx2, nrx3, nlM, ig1, ig2, ig3
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USE gsmooth, ONLY : nr1s, nr2s, nr3s, nrx1s, nrx3s, nlsm, ngms
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USE fft_base, ONLY : dfftp, dffts
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IMPLICIT NONE
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!
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INTEGER :: n1, n2, n3, n1s, n2s, n3s, ng
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!
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!
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DO ng = 1, ngm
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n1 = -ig1 (ng) + 1
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n1s = n1
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IF (n1 < 1) n1 = n1 + nr1
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IF (n1s < 1) n1s = n1s + nr1s
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n2 = -ig2 (ng) + 1
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n2s = n2
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IF (n2 < 1) n2 = n2 + nr2
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IF (n2s < 1) n2s = n2s + nr2s
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n3 = -ig3 (ng) + 1
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n3s = n3
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IF (n3 < 1) n3 = n3 + nr3
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IF (n3s < 1) n3s = n3s + nr3s
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IF (n1.LE.nr1 .AND. n2.LE.nr2 .AND. n3.LE.nr3) THEN
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#if defined (__PARA) && !defined (__USE_3D_FFT)
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nlm(ng) = n3 + (dfftp%isind (n1 + (n2 - 1) * nrx1) - 1) * nrx3
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IF (ng.LE.ngms) nlsm(ng) = n3s + (dffts%isind (n1s + (n2s - 1) &
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* nrx1s) - 1) * nrx3s
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#else
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nlm(ng) = n1 + (n2 - 1) * nrx1 + (n3 - 1) * nrx1 * nrx2
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IF (ng.LE.ngms) nlsm(ng) = n1s + (n2s - 1) * nrx1s + (n3s - 1) &
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* nrx1s * nr2s
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#endif
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ELSE
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CALL errore('index_minusg','Mesh too small?',ng)
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ENDIF
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ENDDO
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RETURN
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END SUBROUTINE index_minusg
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