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More removal of variables from exx_fft: ngmt_g

This commit is contained in:
Paolo Giannozzi 2018-01-01 18:05:02 +01:00
parent 3d0eecd236
commit 914ecdd19b
2 changed files with 28 additions and 31 deletions
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48
Modules/fft_custom.f90
View File

@ -22,12 +22,11 @@ MODULE fft_custom
TYPE fft_cus
! ... data structure containing information about "custom" fft grid:
! ... G-vectors and the like - FIXME: to be aligned with QE style
! ... G-vectors and the like - FIXME: to be deleted
REAL(kind=DP) :: ecutt
! Custom cutoff (rydberg)
REAL(kind=DP) :: gcutmt
INTEGER :: ngmt_g
REAL(kind=DP), DIMENSION(:), POINTER :: ggt
REAL(kind=DP), DIMENSION(:,:),POINTER :: gt
INTEGER :: gstart_t
@ -41,7 +40,7 @@ CONTAINS
!=----------------------------------------------------------------------------=!
!-----------------------------------------------------------------------
SUBROUTINE ggenx( ngm, g, comm, dfftt, fc )
SUBROUTINE ggenx( g, comm, dfftt, ngmt_g, fc )
!-----------------------------------------------------------------------
!
! Initialize g-vectors for custom grid, in exactly the same ordering
@ -58,12 +57,13 @@ CONTAINS
USE mp, ONLY : mp_max, mp_sum
IMPLICIT NONE
! number of input G-vectors
INTEGER, INTENT(IN) :: ngm
! G-vectors in FFT grid
REAL(dp), INTENT(IN) :: g(3,ngm)
REAL(dp), INTENT(IN) :: g(:,:)
! communicator of the group on which g-vecs are distributed
INTEGER, INTENT(IN) :: comm
! Total number of G-vectors in custom grid
INTEGER, INTENT(OUT):: ngmt_g
! G-vectors in FFT grid
TYPE (fft_type_descriptor), INTENT(INOUT) :: dfftt
TYPE(fft_cus), INTENT(INOUT) :: fc
!
@ -71,11 +71,8 @@ CONTAINS
INTEGER :: ngmt, n1, n2, n3, i
!
ngmt = dfftt%ngm
!
! calculate fc%ngmt_g, sum over all processors
!
fc%ngmt_g = ngmt
CALL mp_sum( fc%ngmt_g, comm )
ngmt_g = ngmt
CALL mp_sum( ngmt_g, comm )
!
! allocate arrays
!
@ -118,7 +115,7 @@ CONTAINS
!
!
!--------------------------------------------------------------------
SUBROUTINE ggent(ngm_, comm, dfftt, fc)
SUBROUTINE ggent(comm, dfftt, ngmt_g, fc)
!--------------------------------------------------------------------
!
! Initialize g-vectors for custom grid
@ -135,9 +132,10 @@ CONTAINS
TYPE (fft_type_descriptor), INTENT(INOUT) :: dfftt
TYPE(fft_cus), INTENT(INOUT) :: fc
INTEGER, INTENT(IN) :: ngm_
INTEGER, INTENT(IN) :: comm ! communicator of the group over which
! g-vectors are distributed
! Total number of G-vectors in custom grid
INTEGER, INTENT(OUT):: ngmt_g
!
INTEGER, DIMENSION(:), ALLOCATABLE :: mill(:,:)
INTEGER :: ngmt, ngmx, n1, n2, n3, n1s, n2s, n3s
@ -153,22 +151,22 @@ CONTAINS
INTEGER :: m1, m2, mc
INTEGER :: i, j, k, ipol, ng, igl, iswap, indsw, ni, nj, nk
!
ngmt = ngm_
ngmt = dfftt%ngm
!
! calculate sum over all processors
!
fc%ngmt_g = ngm_
CALL mp_sum( fc%ngmt_g, comm )
ngmt_g = ngmt
CALL mp_sum( ngmt_g, comm )
!
! allocate arrays - only those that are always kept until the end
!
ALLOCATE( fc%ggt(ngmt) )
ALLOCATE( fc%gt (3, ngmt) )
!
ALLOCATE( mill_g( 3, fc%ngmt_g ) )
ALLOCATE( mill_unsorted( 3, fc%ngmt_g ) )
ALLOCATE( igsrt( fc%ngmt_g ) )
ALLOCATE( g2sort_g( fc%ngmt_g ) )
ALLOCATE( mill_g( 3, ngmt_g ) )
ALLOCATE( mill_unsorted( 3, ngmt_g ) )
ALLOCATE( igsrt( ngmt_g ) )
ALLOCATE( g2sort_g( ngmt_g ) )
g2sort_g(:) = 1.0d20
!
@ -203,7 +201,7 @@ CONTAINS
tt = SUM(t(:)**2)
IF (tt <= fc%gcutmt) THEN
ngmt = ngmt + 1
IF (ngmt > fc%ngmt_g) CALL errore ('ggent', 'too many g-vectors', ngmt)
IF (ngmt > ngmt_g) CALL errore ('ggent', 'too many g-vectors', ngmt)
mill_unsorted( :, ngmt ) = (/ i,j,k /)
IF ( tt > eps8 ) THEN
g2sort_g(ngmt) = tt
@ -215,18 +213,18 @@ CONTAINS
ENDDO jloop
ENDDO iloop
IF (ngmt /= fc%ngmt_g ) &
CALL errore ('ggent', 'g-vectors missing !', ABS(ngmt - fc%ngmt_g))
IF (ngmt /= ngmt_g ) &
CALL errore ('ggent', 'g-vectors missing !', ABS(ngmt - ngmt_g))
igsrt(1) = 0
CALL hpsort_eps( fc%ngmt_g, g2sort_g, igsrt, eps8 )
CALL hpsort_eps( ngmt_g, g2sort_g, igsrt, eps8 )
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 )
ngmt = 0
ngloop: DO ng = 1, fc%ngmt_g
ngloop: DO ng = 1, ngmt_g
i = mill_g(1, ng)
j = mill_g(2, ng)

11
PW/src/exx.f90
View File

@ -144,6 +144,7 @@ MODULE exx
!
TYPE ( fft_type_descriptor ) :: dfftt
TYPE(fft_cus) :: exx_fft
INTEGER :: ngmt_g
REAL(DP) :: ecutfock ! energy cutoff for custom grid
!
! mapping for the data structure conversion
@ -223,7 +224,7 @@ MODULE exx
USE realus, ONLY : qpointlist, tabxx, tabp
IMPLICIT NONE
INTEGER :: ngs_, ik
INTEGER :: ik
REAL(dp) :: gkcut
LOGICAL :: lpara
@ -270,7 +271,7 @@ MODULE exx
CALL fft_type_init( dfftt, smap, "rho", gamma_only, lpara, &
intra_bgrp_comm, at, bg, exx_fft%gcutmt, exx_fft%gcutmt/gkcut, &
nyfft=nyfft )
CALL ggenx(ngm, g, intra_bgrp_comm, dfftt, exx_fft)
CALL ggenx( g, intra_bgrp_comm, dfftt, ngmt_g, exx_fft )
!
ELSE
!
@ -280,14 +281,12 @@ MODULE exx
CALL fft_type_init( dfftt, smap_exx, "rho", gamma_only, lpara, &
intra_egrp_comm, at, bg, exx_fft%gcutmt, exx_fft%gcutmt/gkcut, &
nyfft=nyfft )
ngs_ = dfftt%ngl( dfftt%mype + 1 )
IF( gamma_only ) ngs_ = (ngs_ + 1)/2
CALL ggent( ngs_, intra_egrp_comm, dfftt, exx_fft )
CALL ggent( intra_egrp_comm, dfftt, ngmt_g, exx_fft )
!
END IF
!
WRITE( stdout, '(/5x,"EXX grid: ",i8," G-vectors", 5x, &
& "FFT dimensions: (",i4,",",i4,",",i4,")")') exx_fft%ngmt_g, &
& "FFT dimensions: (",i4,",",i4,",",i4,")")') ngmt_g, &
& dfftt%nr1, dfftt%nr2, dfftt%nr3
exx_fft%initialized = .true.
!