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!
! Copyright (C) 2006-2015 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!----------------------------------------------------------------------
! FFT data Module.
! Written by Carlo Cavazzoni
!----------------------------------------------------------------------
!
!=----------------------------------------------------------------------=!
MODULE fft_base
!=----------------------------------------------------------------------=!
USE parallel_include
USE fft_types, ONLY: fft_type_descriptor
USE fft_smallbox_type, ONLY: fft_box_descriptor
USE stick_base, ONLY: sticks_map, sticks_map_deallocate
IMPLICIT NONE
! ... data structure containing all information
! ... about fft data distribution for a given
! ... potential grid, and its wave functions sub-grid.
TYPE ( fft_type_descriptor ) :: dfftp ! descriptor for dense grid
! Dimensions of the 3D real and reciprocal space FFT grid
! relative to the charge density and potential ("dense" grid)
TYPE ( fft_type_descriptor ) :: dffts ! descriptor for smooth grid
! Dimensions of the 3D real and reciprocal space
! FFT grid relative to the smooth part of the charge density
! (may differ from the full charge density grid for USPP )
TYPE ( fft_box_descriptor ) :: dfftb ! descriptor for box grids
! Dimensions of the 3D real and reciprocal space
! FFT grid relative to the "small box" computation
! of the atomic augmentation part of the
! charge density used in USPP (to speed up CPV iterations)
TYPE ( fft_type_descriptor ) :: dfft3d
!
TYPE (sticks_map) :: smap
! Stick map descriptor
SAVE
PRIVATE
PUBLIC :: dfftp, dffts, dfft3d, fft_type_descriptor
PUBLIC :: dfftb, fft_box_descriptor, fft_base_info
PUBLIC :: smap, pstickdealloc
CONTAINS
SUBROUTINE pstickdealloc()
CALL sticks_map_deallocate( smap )
END SUBROUTINE pstickdealloc
SUBROUTINE fft_base_info( ionode, stdout )
LOGICAL, INTENT(IN) :: ionode
INTEGER, INTENT(IN) :: stdout
!
! Display fft basic information
!
IF (ionode) THEN
WRITE( stdout,*)
IF ( dfftp%nproc > 1 ) THEN
WRITE( stdout, '(5X,"Parallelization info")')
ELSE
WRITE( stdout, '(5X,"G-vector sticks info")')
ENDIF
WRITE( stdout, '(5X,"--------------------")')
WRITE( stdout, '(5X,"sticks: dense smooth PW", &
& 5X,"G-vecs: dense smooth PW")')
IF ( dfftp%nproc > 1 ) THEN
WRITE( stdout,'(5X,"Min",4X,2I8,I7,12X,2I9,I8)') &
minval(dfftp%nsp), minval(dffts%nsp), minval(dffts%nsw), &
minval(dfftp%ngl), minval(dffts%ngl), minval(dffts%nwl)
WRITE( stdout,'(5X,"Max",4X,2I8,I7,12X,2I9,I8)') &
maxval(dfftp%nsp), maxval(dffts%nsp), maxval(dffts%nsw), &
maxval(dfftp%ngl), maxval(dffts%ngl), maxval(dffts%nwl)
END IF
WRITE( stdout,'(5X,"Sum",4X,2I8,I7,12X,2I9,I8)') &
sum(dfftp%nsp), sum(dffts%nsp), sum(dffts%nsw), &
sum(dfftp%ngl), sum(dffts%ngl), sum(dffts%nwl)
ENDIF
IF(ionode) WRITE( stdout,*)
RETURN
END SUBROUTINE fft_base_info
!=----------------------------------------------------------------------=!
END MODULE fft_base
!=----------------------------------------------------------------------=!
|
