mirror of https://gitlab.com/QEF/q-e.git
279 lines
9.6 KiB
Fortran
279 lines
9.6 KiB
Fortran
!
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! Copyright (C) 2002 FPMD 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 grid_dimensions
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!=----------------------------------------------------------------------------=!
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! This module contains the dimensions of the 3D real and reciprocal space
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! grid relative to the charde density and potential
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IMPLICIT NONE
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SAVE
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INTEGER :: nr1 = 0 ! global first dimension of the 3D grid
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INTEGER :: nr2 = 0 ! global second " "
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INTEGER :: nr3 = 0 ! global third " "
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INTEGER :: nr1x = 0 ! global leading dimension
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INTEGER :: nr2x = 0
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INTEGER :: nr3x = 0
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INTEGER :: nr1l = 0 ! local first dimension
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INTEGER :: nr2l = 0 !
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INTEGER :: nr3l = 0 !
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INTEGER :: nnrx = 0 ! size of the (local) array allocated for the FFT
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! in general could be different than the size of
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! the FFT grid
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! ATTENTION:
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! "nnrx" is not to be confused with "nr1 * nr2 * nr3"
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!=----------------------------------------------------------------------------=!
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END MODULE grid_dimensions
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!=----------------------------------------------------------------------------=!
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!=----------------------------------------------------------------------------=!
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MODULE smooth_grid_dimensions
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!=----------------------------------------------------------------------------=!
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! This module contains the dimensions of the 3D real and reciprocal space
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! grid relative to the smooth charge density ( see Vanderbilt Pseudopot )
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IMPLICIT NONE
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SAVE
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! parameter description: same as above but for smooth grid
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INTEGER :: nr1s = 0
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INTEGER :: nr2s = 0
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INTEGER :: nr3s = 0
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INTEGER :: nr1sx = 0
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INTEGER :: nr2sx = 0
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INTEGER :: nr3sx = 0
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INTEGER :: nr1sl = 0
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INTEGER :: nr2sl = 0
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INTEGER :: nr3sl = 0
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INTEGER :: nnrsx = 0
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!=----------------------------------------------------------------------------=!
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END MODULE smooth_grid_dimensions
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!=----------------------------------------------------------------------------=!
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!=----------------------------------------------------------------------------=!
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MODULE smallbox_grid_dimensions
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!=----------------------------------------------------------------------------=!
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! This module contains the dimensions of the 3D real and reciprocal space
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! sub grid relative to the atomic augmentation charge density
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! ( see Vanderbilt Pseudopot )
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IMPLICIT NONE
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SAVE
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! parameter description: same as above but for small box grid
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INTEGER :: nr1b = 0
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INTEGER :: nr2b = 0
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INTEGER :: nr3b = 0
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INTEGER :: nr1bx = 0
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INTEGER :: nr2bx = 0
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INTEGER :: nr3bx = 0
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INTEGER :: nr1bl = 0
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INTEGER :: nr2bl = 0
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INTEGER :: nr3bl = 0
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INTEGER :: nnrbx = 0
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!=----------------------------------------------------------------------------=!
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END MODULE smallbox_grid_dimensions
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!=----------------------------------------------------------------------------=!
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!=----------------------------------------------------------------------------=!
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MODULE grid_subroutines
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!=----------------------------------------------------------------------------=!
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! This module contains subroutines that are related to grids
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! parameters
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USE kinds, ONLY: dbl
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IMPLICIT NONE
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SAVE
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CONTAINS
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SUBROUTINE realspace_grids_init( alat, a1, a2, a3, gcutd, gcuts, ng, ngs )
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!
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USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nr3x
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USE smooth_grid_dimensions, ONLY: nr1s, nr2s, nr3s, nr1sx, nr2sx, nr3sx
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USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, nr1bx, nr2bx, nr3bx, &
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nnrbx, nr1bl, nr2bl, nr3bl
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USE fft_scalar, only: good_fft_dimension, good_fft_order
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USE io_global, only: stdout
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!
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IMPLICIT NONE
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!
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REAL(dbl), INTENT(IN) :: alat
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REAL(dbl), INTENT(IN) :: a1(3), a2(3), a3(3)
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REAL(dbl), INTENT(IN) :: gcutd, gcuts
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INTEGER, INTENT(OUT) :: ng, ngs
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!
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REAL(dbl) :: qk(3) = 0.0d0
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IF( nr1 == 0 .OR. nr2 == 0 .OR. nr3 == 0 ) THEN
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! ... This subroutines calculates the size of the real and reciprocal dense grids
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CALL ngnr_set( alat, a1, a2, a3, gcutd, qk, ng, nr1, nr2, nr3 )
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ELSE
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WRITE( stdout, '( /, 3X,"Info: using nr1, nr2, nr3 values from input" )' )
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END IF
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nr1 = good_fft_order( nr1 )
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nr2 = good_fft_order( nr2 )
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nr3 = good_fft_order( nr3 )
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nr1x = good_fft_dimension( nr1 )
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nr2x = nr2
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nr3x = good_fft_dimension( nr3 )
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IF( nr1s == 0 .OR. nr2s == 0 .OR. nr3s == 0 ) THEN
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! ... This subroutines calculates the size of the real and reciprocal smoth grids
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CALL ngnr_set( alat, a1, a2, a3, gcuts, qk, ngs, nr1s, nr2s, nr3s )
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ELSE
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WRITE( stdout, '( /, 3X,"Info: using nr1s, nr2s, nr3s values from input" )' )
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END IF
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nr1s = good_fft_order( nr1s )
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nr2s = good_fft_order( nr2s )
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nr3s = good_fft_order( nr3s )
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nr1sx = good_fft_dimension(nr1s)
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nr2sx = nr2s
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nr3sx = good_fft_dimension(nr3s)
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IF ( nr1s > nr1 .or. nr2s > nr2 .or. nr3s > nr3 ) &
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CALL errore(' realspace_grids_init ', ' smooth grid larger than dense grid?',1)
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IF( nr1b < 1 ) nr1b = 1
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IF( nr2b < 1 ) nr2b = 1
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IF( nr3b < 1 ) nr3b = 1
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nr1b = good_fft_order( nr1b ) ! small box is not parallelized
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nr2b = good_fft_order( nr2b ) ! small box is not parallelized
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nr3b = good_fft_order( nr3b ) ! small box is not parallelized
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nr1bx = good_fft_dimension( nr1b )
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nr2bx = nr2b
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nr3bx = nr3b
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nnrbx = nr1bx * nr2bx * nr3bx
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nr1bl = nr1b
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nr2bl = nr2b
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nr3bl = nr3b
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IF ( nr1b > nr1 .or. nr2b > nr2 .or. nr3b > nr3 ) THEN
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CALL errore(' realspace_grids_init ', ' box grid larger than dense grid?',1)
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END IF
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RETURN
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END SUBROUTINE realspace_grids_init
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!=----------------------------------------------------------------------------=!
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SUBROUTINE realspace_grids_para( dfftp, dffts )
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! This subroutines sets local dimensions for real space grids
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USE io_global, ONLY: ionode, stdout
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USE mp, ONLY: mp_sum
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USE mp_global, ONLY: mpime, nproc
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USE fft_types, ONLY: fft_dlay_descriptor
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USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nr3x
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USE grid_dimensions, ONLY: nr1l, nr2l, nr3l, nnrx
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USE smooth_grid_dimensions, ONLY: nr1s, nr2s, nr3s, nr1sx, nr2sx, nr3sx
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USE smooth_grid_dimensions, ONLY: nr1sl, nr2sl, nr3sl, nnrsx
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USE smallbox_grid_dimensions, ONLY: nr1b, nr2b, nr3b, nr1bx, nr2bx, nr3bx, nnrbx
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USE smallbox_grid_dimensions, ONLY: nr1bl, nr2bl, nr3bl
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IMPLICIT NONE
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TYPE(fft_dlay_descriptor), INTENT(IN) :: dfftp, dffts
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INTEGER :: i
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! ... Subroutine body
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! set the actual (local) FFT dimensions
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nr1l = dfftp % nr1
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nr2l = dfftp % nr2
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nr3l = dfftp % npl
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nr1sl = dffts % nr1
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nr2sl = dffts % nr2
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nr3sl = dffts % npl
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! set the dimensions of the array allocated for the FFT
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! this could in principle be different than the FFT dimensions
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nnrx = dfftp % nnr
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nnrsx = dffts % nnr
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IF ( nr1s > nr1 .or. nr2s > nr2 .or. nr3s > nr3) &
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& CALL errore(' pmeshset ', ' smooth grid larger than dense grid? ', 1 )
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IF ( nr1b > nr1 .or. nr2b > nr2 .or. nr3b > nr3) &
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& CALL errore(' pmeshset ', ' small box grid larger than dense grid? ', 1 )
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IF(ionode) THEN
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WRITE( stdout,*)
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WRITE( stdout,*) ' Real Mesh Report '
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WRITE( stdout,*) ' ---------------- '
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WRITE( stdout,1000) nr1, nr2, nr3, nr1l, nr2l, nr3l, 1, 1, nproc
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WRITE( stdout,1010) nr1x, nr2x, nr3x
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WRITE( stdout,1020) nnrx
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WRITE( stdout,*) ' Number of x-y planes for each processors: '
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WRITE( stdout, fmt = '( 3X, "nr3l = ", 10I5 )' ) ( dfftp%npp( i ), i = 1, nproc )
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END IF
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IF(ionode) THEN
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WRITE( stdout,*)
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WRITE( stdout,*) ' Smooth Real Mesh Report '
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WRITE( stdout,*) ' ----------------------- '
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WRITE( stdout,1000) nr1s, nr2s, nr3s, nr1sl, nr2sl, nr3sl, 1, 1, nproc
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WRITE( stdout,1010) nr1sx, nr2sx, nr3sx
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WRITE( stdout,1020) nnrsx
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WRITE( stdout,*) ' Number of x-y planes for each processors: '
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WRITE( stdout, fmt = '( 3X, "nr3sl = ", 10I5 )' ) ( dffts%npp( i ), i = 1, nproc )
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WRITE( stdout,*)
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WRITE( stdout,*) ' Small Box Real Mesh Report '
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WRITE( stdout,*) ' -------------------------- '
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WRITE( stdout,1000) nr1b, nr2b, nr3b, nr1bl, nr2bl, nr3bl, 1, 1, 1
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WRITE( stdout,1010) nr1bx, nr2bx, nr3bx
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WRITE( stdout,1020) nnrbx
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END IF
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1000 FORMAT(3X, &
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'Global Dimensions Local Dimensions Processor Grid',/,3X, &
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'.X. .Y. .Z. .X. .Y. .Z. .X. .Y. .Z.',/, &
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3(1X,I5),2X,3(1X,I5),2X,3(1X,I5) )
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1010 FORMAT(3X, 'Array leading dimensions ( nr1x, nr2x, nr3x ) = ', 3(1X,I5) )
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1020 FORMAT(3X, 'Local number of cell to store the grid ( nnrx ) = ', 1X, I9 )
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RETURN
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END SUBROUTINE realspace_grids_para
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!=----------------------------------------------------------------------------=!
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END MODULE grid_subroutines
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!=----------------------------------------------------------------------------=!
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