mirror of https://gitlab.com/QEF/q-e.git
600 lines
18 KiB
Fortran
600 lines
18 KiB
Fortran
!
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! Copyright (C) 2011 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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! Module containing routines for fft with a custom energy cutoff
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!--------------------------------------------------------------------
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!
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MODULE fft_custom
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USE kinds, ONLY: DP
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USE parallel_include
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USE fft_types, ONLY: fft_dlay_descriptor
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IMPLICIT NONE
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TYPE fft_cus
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! ... data structure containing all information
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! ... about fft data distribution for a given
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! ... potential grid, and its wave functions sub-grid.
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TYPE ( fft_dlay_descriptor ) :: dfftt
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! descriptor for the custom grid
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REAL(kind=DP) :: ecutt
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! Custom cutoff (rydberg)
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REAL(kind=DP) :: dual_t
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! Dual factor
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REAL(kind=DP) :: gcutmt
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INTEGER :: nr1t,nr2t,nr3t
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INTEGER :: nrx1t,nrx2t,nrx3t
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INTEGER :: nrxxt
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INTEGER :: ngmt,ngmt_l,ngmt_g
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INTEGER, DIMENSION(:), POINTER :: nlt,nltm
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REAL(kind=DP), DIMENSION(:), POINTER :: ggt
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REAL(kind=DP), DIMENSION(:,:),POINTER :: gt
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INTEGER, DIMENSION(:), POINTER :: ig_l2gt
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INTEGER :: gstart_t
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INTEGER, DIMENSION(:), POINTER :: ig1t,ig2t,ig3t
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INTEGER :: nlgt
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INTEGER :: npwt,npwxt
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LOGICAL :: initialized = .FALSE.
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END TYPE fft_cus
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!--------------------------------------------------------------------
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CONTAINS
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!=----------------------------------------------------------------------------=!
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SUBROUTINE gvec_init( fc, ngm_, comm )
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!
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! Set local and global dimensions, allocate arrays
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!
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USE mp, ONLY: mp_max, mp_sum
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IMPLICIT NONE
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INTEGER, INTENT(IN) :: ngm_
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INTEGER, INTENT(IN) :: comm ! communicator of the group on which g-vecs are distributed
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TYPE(fft_cus), INTENT(INOUT) :: fc
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!
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fc%ngmt = ngm_
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!
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! calculate maximum over all processors
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!
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fc%ngmt_l = ngm_
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CALL mp_max( fc%ngmt_l, comm )
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!
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! calculate sum over all processors
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!
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fc%ngmt_g = ngm_
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CALL mp_sum( fc%ngmt_g, comm )
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!
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! allocate arrays - only those that are always kept until the end
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!
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ALLOCATE( fc%ggt(fc%ngmt) )
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ALLOCATE( fc%gt (3, fc%ngmt) )
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! ALLOCATE( mill(3, fc%ngmt) )
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ALLOCATE( fc%nlt (fc%ngmt) )
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ALLOCATE( fc%nltm(fc%ngmt) )
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ALLOCATE( fc%ig_l2gt(fc%ngmt) )
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! ALLOCATE( igtongl(fc%ngmt) )
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!
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RETURN
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!
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END SUBROUTINE gvec_init
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!
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!--------------------------------------------------------------------
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SUBROUTINE set_custom_grid(fc)
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!-----------------------------------------------------------------------
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! This routine computes the dimensions of the minimum FFT grid
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! compatible with the input cut-off
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!
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! NB: The values of nr1, nr2, nr3 are computed only if they are not
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! given as input parameters. Input values are kept otherwise.
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!
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USE cell_base, ONLY : at, tpiba2
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USE fft_scalar, ONLY : allowed
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IMPLICIT NONE
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TYPE(fft_cus) :: fc
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INTEGER, PARAMETER :: nmax = 5000
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! an unreasonably big number for a FFT grid
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!
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! the values of nr1, nr2, nr3 are computed only if they are not given
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! as input parameters
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!
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fc%nr1t=0
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fc%nr2t=0
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fc%nr3t=0
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IF (fc%nr1t == 0) THEN
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!
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! estimate nr1 and check if it is an allowed value for FFT
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!
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fc%nr1t = INT(2 * SQRT(fc%gcutmt) * SQRT(at(1, 1)**2 + &
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&at(2, 1)**2 + at(3, 1)**2) ) + 1
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10 CONTINUE
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IF (fc%nr1t > nmax) &
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CALL errore ('set_custom_grid', 'nr1 is unreasonably large', fc%nr1t)
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IF (allowed (fc%nr1t) ) GOTO 15
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fc%nr1t = fc%nr1t + 1
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GOTO 10
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ELSE
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IF (.NOT.allowed (fc%nr1t) ) CALL errore ('set_custom_grid', &
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'input nr1t value not allowed', 1)
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ENDIF
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15 CONTINUE
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!
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IF (fc%nr2t == 0) THEN
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!
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! estimate nr1 and check if it is an allowed value for FFT
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!
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fc%nr2t = INT(2 * SQRT(fc%gcutmt) * SQRT(at(1, 2)**2 + &
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&at(2, 2)**2 + at(3, 2)**2) ) + 1
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20 CONTINUE
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IF (fc%nr2t > nmax) &
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CALL errore ('set_custom_grid', 'nr2t is unreasonably large', fc%nr2t)
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IF (allowed (fc%nr2t) ) GOTO 25
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fc%nr2t = fc%nr2t + 1
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GOTO 20
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ELSE
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IF (.NOT.allowed (fc%nr2t) ) CALL errore ('set_fft_dim', &
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'input nr2t value not allowed', 2)
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ENDIF
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25 CONTINUE
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!
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IF (fc%nr3t == 0) THEN
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!
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! estimate nr3 and check if it is an allowed value for FFT
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!
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fc%nr3t = INT(2 * SQRT(fc%gcutmt) * SQRT(at(1, 3) **2 + &
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&at(2, 3)**2 + at(3, 3) **2) ) + 1
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30 CONTINUE
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IF (fc%nr3t > nmax) &
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CALL errore ('set_custom_grid', 'nr3 is unreasonably large', fc%nr3t)
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IF (allowed (fc%nr3t) ) GOTO 35
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fc%nr3t = fc%nr3t + 1
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GOTO 30
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ELSE
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IF (.NOT.allowed (fc%nr3t) ) CALL errore ('set_custom_grid', &
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'input nr3t value not allowed', 3)
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ENDIF
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35 CONTINUE
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!
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! here we compute nr3s if it is not in input
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!
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RETURN
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END SUBROUTINE set_custom_grid
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!
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!--------------------------------------------------------------------
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SUBROUTINE ggent(fc)
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!--------------------------------------------------------------------
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!
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USE kinds, ONLY : DP
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USE cell_base, ONLY : at, bg, tpiba2
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USE control_flags, ONLY : gamma_only
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USE constants, ONLY : eps8
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IMPLICIT NONE
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TYPE(fft_cus) :: fc
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!
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REAL(DP) :: t (3), tt, swap
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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(:,:), mill_unsorted(:,:)
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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 __MPI
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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, ni, nj, nk
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! ALLOCATE( fc%gt(3,fc%ngmt), fc%ggt(fc%ngmt) )
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! ALLOCATE( fc%ig_l2gt( fc%ngmt_l ) )
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ALLOCATE( mill_g( 3, fc%ngmt_g ), mill_unsorted( 3, fc%ngmt_g ) )
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ALLOCATE( igsrt( fc%ngmt_g ) )
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ALLOCATE( g2sort_g( fc%ngmt_g ) )
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ALLOCATE( fc%ig1t(fc%ngmt), fc%ig2t(fc%ngmt), fc%ig3t(fc%ngmt) )
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g2sort_g(:) = 1.0d20
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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 = fc%ngmt
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!
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fc%ngmt = 0
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!
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! max miller indices (same convention as in module stick_set)
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!
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ni = (fc%dfftt%nr1-1)/2
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nj = (fc%dfftt%nr2-1)/2
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nk = (fc%dfftt%nr3-1)/2
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!
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iloop: DO i = -ni, ni
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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) CYCLE iloop
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jloop: DO j = -nj, nj
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!
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! gamma-only: exclude plane with x = 0, y < 0
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!
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IF ( gamma_only .AND. i == 0 .AND. j < 0) CYCLE jloop
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kloop: DO k = -nk, nk
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!
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! gamma-only: 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) CYCLE kloop
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t(:) = i * bg (:,1) + j * bg (:,2) + k * bg (:,3)
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tt = SUM(t(:)**2)
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IF (tt <= fc%gcutmt) THEN
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fc%ngmt = fc%ngmt + 1
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IF (fc%ngmt > fc%ngmt_g) CALL errore ('ggent', 'too many g-vectors', fc%ngmt)
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mill_unsorted( :, fc%ngmt ) = (/ i,j,k /)
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IF ( tt > eps8 ) THEN
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g2sort_g(fc%ngmt) = tt
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ELSE
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g2sort_g(fc%ngmt) = 0.d0
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ENDIF
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ENDIF
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ENDDO kloop
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ENDDO jloop
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ENDDO iloop
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IF (fc%ngmt /= fc%ngmt_g ) &
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CALL errore ('ggent', 'g-vectors missing !', ABS(fc%ngmt - fc%ngmt_g))
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igsrt(1) = 0
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CALL hpsort_eps( fc%ngmt_g, g2sort_g, igsrt, eps8 )
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mill_g(1,:) = mill_unsorted(1,igsrt(:))
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mill_g(2,:) = mill_unsorted(2,igsrt(:))
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mill_g(3,:) = mill_unsorted(3,igsrt(:))
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DEALLOCATE( g2sort_g, igsrt, mill_unsorted )
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fc%ngmt = 0
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ngloop: DO ng = 1, fc%ngmt_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 __MPI
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m1 = MOD (i, fc%dfftt%nr1) + 1
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IF (m1 < 1) m1 = m1 + fc%dfftt%nr1
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m2 = MOD (j, fc%dfftt%nr2) + 1
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IF (m2 < 1) m2 = m2 + fc%dfftt%nr2
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mc = m1 + (m2 - 1) * fc%dfftt%nr1x
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IF ( fc%dfftt%isind ( mc ) == 0) CYCLE ngloop
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#endif
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fc%ngmt = fc%ngmt + 1
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! Here map local and global g index !!!
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! N.B. the global G vectors arrangement depends on the number of processors
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!
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fc%ig_l2gt( fc%ngmt ) = ng
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fc%gt (1:3, fc%ngmt) = i * bg (:, 1) + j * bg (:, 2) + k * bg (:, 3)
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fc%ggt (fc%ngmt) = SUM(fc%gt (1:3, fc%ngmt)**2)
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IF (fc%ngmt > ngmx) CALL errore ('ggent', 'too many g-vectors', fc%ngmt)
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ENDDO ngloop
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IF (fc%ngmt /= ngmx) &
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CALL errore ('ggent', 'g-vectors missing !', ABS(fc%ngmt - ngmx))
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!
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! determine first nonzero g vector
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!
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IF (fc%ggt(1).LE.eps8) THEN
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fc%gstart_t=2
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ELSE
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fc%gstart_t=1
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ENDIF
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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, fc%ngmt
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n1 = NINT (SUM(fc%gt (:, ng) * at (:, 1))) + 1
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fc%ig1t (ng) = n1 - 1
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IF (n1<1) n1 = n1 + fc%dfftt%nr1
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n2 = NINT (SUM(fc%gt (:, ng) * at (:, 2))) + 1
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fc%ig2t (ng) = n2 - 1
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IF (n2<1) n2 = n2 + fc%dfftt%nr2
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n3 = NINT (SUM(fc%gt (:, ng) * at (:, 3))) + 1
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fc%ig3t (ng) = n3 - 1
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IF (n3<1) n3 = n3 + fc%dfftt%nr3
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IF (n1>fc%dfftt%nr1 .OR. n2>fc%dfftt%nr2 .OR. n3>fc%dfftt%nr3) &
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CALL errore('ggent','Mesh too small?',ng)
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#if defined (__MPI) && !defined (__USE_3D_FFT)
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fc%nlt (ng) = n3 + ( fc%dfftt%isind (n1 + (n2 - 1) * fc%dfftt%nr1x)&
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& - 1) * fc%dfftt%nr3x
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#else
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fc%nlt (ng) = n1 + (n2 - 1) * fc%dfftt%nr1x + (n3 - 1) * &
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& fc%dfftt%nr1x * fc%dfftt%nr2x
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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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IF ( gamma_only) CALL index_minusg_custom(fc)
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!set npwt,npwxt
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!This should eventually be calculated somewhere else with
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!n_plane_waves() but it is good enough for gamma_only
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IF(gamma_only) THEN
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fc%npwt=0
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fc%npwxt=0
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DO ng = 1, fc%ngmt
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tt = (fc%gt (1, ng) ) **2 + (fc%gt (2, ng) ) **2 + (fc%gt&
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& (3, ng) ) **2
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IF (tt <= fc%ecutt / tpiba2) THEN
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!
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! here if |k+G|^2 <= Ecut increase the number of G
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! inside the sphere
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!
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fc%npwt = fc%npwt + 1
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ENDIF
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ENDDO
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fc%npwxt=fc%npwt
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ENDIF
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! IF( ALLOCATED( ngmpe ) ) DEALLOCATE( ngmpe )
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RETURN
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!
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END SUBROUTINE ggent
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!-----------------------------------------------------------------------
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SUBROUTINE index_minusg_custom(fc)
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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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!
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IMPLICIT NONE
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!
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TYPE(fft_cus), INTENT(INOUT) :: fc
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!
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INTEGER :: n1, n2, n3, n1s, n2s, n3s, ng
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!
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DO ng = 1, fc%ngmt
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n1 = -fc%ig1t (ng) + 1
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IF (n1 < 1) n1 = n1 + fc%dfftt%nr1
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n2 = -fc%ig2t (ng) + 1
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IF (n2 < 1) n2 = n2 + fc%dfftt%nr2
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n3 = -fc%ig3t (ng) + 1
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IF (n3 < 1) n3 = n3 + fc%dfftt%nr3
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IF (n1>fc%dfftt%nr1 .OR. n2>fc%dfftt%nr2 .OR. n3>fc%dfftt%nr3) THEN
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CALL errore('index_minusg_custom','Mesh too small?',ng)
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ENDIF
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#if defined (__MPI) && !defined (__USE_3D_FFT)
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fc%nltm(ng) = n3 + (fc%dfftt%isind (n1 + (n2 - 1) * fc&
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&%dfftt%nr1x) - 1) * fc%dfftt%nr3x
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#else
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fc%nltm(ng) = n1 + (n2 - 1) * fc%dfftt%nr1x + (n3 - 1) * fc&
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&%dfftt%nr1x * fc%dfftt%nr1x
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#endif
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ENDDO
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END SUBROUTINE index_minusg_custom
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SUBROUTINE deallocate_fft_custom(fc)
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!this subroutine deallocates all the fft custom stuff
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USE fft_types, ONLY : fft_dlay_deallocate
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IMPLICIT NONE
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TYPE(fft_cus) :: fc
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IF(.NOT. fc%initialized) RETURN
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DEALLOCATE(fc%nlt,fc%nltm)
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CALL fft_dlay_deallocate(fc%dfftt)
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DEALLOCATE(fc%ig_l2gt,fc%ggt,fc%gt)
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DEALLOCATE(fc%ig1t,fc%ig2t,fc%ig3t)
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fc%initialized=.FALSE.
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RETURN
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END SUBROUTINE deallocate_fft_custom
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!
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!----------------------------------------------------------------------------
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SUBROUTINE reorderwfp_col ( nbands, npw1, npw2, pw1, pw2, ngwl1, ngwl2,&
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& ig_l2g1, ig_l2g2, n_g, mpime, nproc, comm )
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!--------------------------------------------------------------------------
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!
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! A routine using collective mpi calls that reorders the
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! wavefunction in pw1 on a grid specified by ig_l2g1 and puts it
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! in pw2 in the order required by ig_l2g2.
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!
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! Can transform multiple bands at once, as specifed by the nbands
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! option.
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!
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! This operation could previously be performed by calls to
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! mergewf and splitwf however that scales very badly with number
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! of procs.
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!
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! Written by P. Umari, documentationa added by S. Binnie
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!
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USE kinds
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USE parallel_include
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USE io_global, ONLY : stdout
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IMPLICIT NONE
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INTEGER, INTENT(in) :: npw1, npw2
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INTEGER, INTENT(IN) :: nbands ! Number of bands to be transformed
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COMPLEX(DP), INTENT(IN) :: pw1(npw1,nbands) ! Input wavefunction
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COMPLEX(DP), INTENT(INOUT) :: pw2(npw2,nbands) ! Output
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INTEGER, INTENT(IN) :: mpime ! index of calling proc (starts at 0)
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INTEGER, INTENT(IN) :: nproc ! number of procs in the communicator
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INTEGER, INTENT(IN) :: comm ! communicator
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INTEGER, INTENT(IN) :: ig_l2g1(ngwl1),ig_l2g2(ngwl2)
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INTEGER, INTENT(IN) :: ngwl1,ngwl2
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! Global maximum number of G vectors for both grids
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INTEGER, INTENT(in) :: n_g
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! Local variables
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INTEGER :: ngwl1_max, ngwl2_max, npw1_max, npw2_max, ngwl_min
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INTEGER :: gid,ierr
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INTEGER, ALLOCATABLE :: npw1_loc(:),npw2_loc(:)
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INTEGER, ALLOCATABLE :: ig_l2g1_tot(:,:),ig_l2g2_tot(:,:), itmp(:)
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INTEGER :: ii,ip,ilast,iband
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COMPLEX(kind=DP), ALLOCATABLE :: pw1_tot(:,:),pw2_tot(:,:)
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COMPLEX(kind=DP), ALLOCATABLE :: pw1_tmp(:),pw2_tmp(:), pw_global(:)
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#ifdef __MPI
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gid=comm
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ALLOCATE(npw1_loc(nproc),npw2_loc(nproc))
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!
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! Calculate the size of the global correspondance arrays
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!
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CALL MPI_ALLREDUCE( ngwl1, ngwl1_max, 1, MPI_INTEGER, MPI_MAX, gid, IERR )
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CALL MPI_ALLREDUCE( ngwl2, ngwl2_max, 1, MPI_INTEGER, MPI_MAX, gid, IERR )
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CALL MPI_ALLREDUCE( npw1, npw1_max, 1, MPI_INTEGER, MPI_MAX, gid, IERR )
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CALL MPI_ALLREDUCE( npw2, npw2_max, 1, MPI_INTEGER, MPI_MAX, gid, IERR )
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CALL MPI_ALLGATHER( npw1, 1, MPI_INTEGER, npw1_loc, 1,&
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& MPI_INTEGER, gid, IERR )
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CALL MPI_ALLGATHER( npw2, 1, MPI_INTEGER, npw2_loc, 1,&
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& MPI_INTEGER, gid, IERR )
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!
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ALLOCATE(ig_l2g1_tot(ngwl1_max,nproc),ig_l2g2_tot(ngwl2_max&
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&,nproc))
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!
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! All procs gather correspondance arrays
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!
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ALLOCATE(itmp(ngwl1_max))
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itmp(1:ngwl1)=ig_l2g1(1:ngwl1)
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CALL MPI_ALLGATHER( itmp, ngwl1_max, MPI_INTEGER, ig_l2g1_tot,&
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& ngwl1_max, MPI_INTEGER, gid, IERR )
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DEALLOCATE(itmp)
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!
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ALLOCATE(itmp(ngwl2_max))
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itmp(1:ngwl2)=ig_l2g2(1:ngwl2)
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CALL MPI_ALLGATHER( itmp, ngwl2_max, MPI_INTEGER, ig_l2g2_tot,&
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& ngwl2_max, MPI_INTEGER, gid, IERR)
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DEALLOCATE(itmp)
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!
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!
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ALLOCATE( pw1_tot(npw1_max,nproc), pw2_tot(npw2_max,nproc) )
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ALLOCATE( pw1_tmp(npw1_max), pw2_tmp(npw2_max) )
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ALLOCATE( pw_global(n_g) )
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!
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DO ii=1, nbands, nproc
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!
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ilast=MIN(nbands,ii+nproc-1)
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!
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! Gather the input wavefunction.
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!
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DO iband=ii, ilast
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!
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ip = MOD(iband,nproc) ! ip starts from 1 to nproc-1
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pw1_tmp(1:npw1)=pw1(1:npw1,iband)
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CALL MPI_GATHER( pw1_tmp, npw1_max, MPI_DOUBLE_COMPLEX,&
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& pw1_tot, npw1_max, MPI_DOUBLE_COMPLEX, ip, gid, ierr )
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!
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ENDDO
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!
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pw_global = ( 0.d0, 0.d0 )
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!
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! Put the gathered wavefunction into the standard order.
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!
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DO ip=1,nproc
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!
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pw_global( ig_l2g1_tot(1:npw1_loc(ip), ip) ) = &
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& pw1_tot( 1:npw1_loc(ip), ip )
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!
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ENDDO
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!
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! Now put this into the correct order for output.
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!
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DO ip=1,nproc
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!
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pw2_tot( 1:npw2_loc(ip), ip ) = &
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& pw_global ( ig_l2g2_tot(1:npw2_loc(ip),ip) )
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!
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ENDDO
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!
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! Scatter the output wavefunction across the processors.
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!
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DO iband=ii,ilast
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!
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ip=MOD(iband,nproc)
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CALL MPI_SCATTER( pw2_tot, npw2_max, MPI_DOUBLE_COMPLEX,&
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& pw2_tmp, npw2_max, MPI_DOUBLE_COMPLEX, ip, gid, ierr )
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pw2(1:npw2,iband)=pw2_tmp(1:npw2)
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!
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ENDDO
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!
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ENDDO
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!
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DEALLOCATE(npw1_loc,npw2_loc)
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DEALLOCATE(ig_l2g1_tot,ig_l2g2_tot)
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DEALLOCATE(pw1_tot,pw2_tot)
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DEALLOCATE(pw1_tmp,pw2_tmp)
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DEALLOCATE(pw_global)
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!
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#else
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!
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ngwl_min = MIN( ngwl1, ngwl2 )
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!
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pw2(:, 1:nbands) = ( 0.0d0, 0.0d0 )
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pw2( ig_l2g2(1:ngwl_min), 1:nbands ) = pw1( ig_l2g1(1:ngwl_min), 1:nbands )
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!
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#endif
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!
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RETURN
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!
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END SUBROUTINE reorderwfp_col
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!----------------------------------------------------------------------------
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END MODULE fft_custom
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