mirror of https://gitlab.com/QEF/q-e.git
Minor simplification and cleanup
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7354 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
c078c7bcd0
commit
75da20b5f6
12
CPV/init.f90
12
CPV/init.f90
|
|
@ -68,12 +68,6 @@
|
|||
! ... (distribute bands to processors)
|
||||
!
|
||||
CALL bmeshset( )
|
||||
|
||||
!
|
||||
! ... Initialize (global) real and compute global reciprocal dimensions
|
||||
!
|
||||
CALL realspace_grids_init( alat, a1, a2, a3, gcutm, gcutms, ng_ , ngs_ )
|
||||
CALL smallbox_grid_init( )
|
||||
!
|
||||
! ... cell dimensions and lattice vectors
|
||||
!
|
||||
|
|
@ -92,6 +86,12 @@
|
|||
b2 = b2 * alat
|
||||
b3 = b3 * alat
|
||||
|
||||
!
|
||||
! ... Initialize (global) real and compute global reciprocal dimensions
|
||||
!
|
||||
CALL realspace_grids_init( b1, b2, b3, gcutm, gcutms, ng_ , ngs_ )
|
||||
CALL smallbox_grid_init( )
|
||||
|
||||
IF( ionode ) THEN
|
||||
|
||||
WRITE( stdout,210)
|
||||
|
|
|
|||
|
|
@ -10,27 +10,61 @@
|
|||
MODULE grid_dimensions
|
||||
!=----------------------------------------------------------------------------=!
|
||||
|
||||
! This module contains the dimensions of the 3D real and reciprocal space
|
||||
! FFT grid relative to the charge density and potential
|
||||
! Dimensions of the 3D real and reciprocal space FFT grid
|
||||
! relative to the charge density and potential ("dense" grid)
|
||||
|
||||
IMPLICIT NONE
|
||||
SAVE
|
||||
|
||||
INTEGER :: nr1 = 0 ! global first dimension of the 3D grid
|
||||
INTEGER :: nr2 = 0 ! global second " "
|
||||
INTEGER :: nr3 = 0 ! global third " "
|
||||
INTEGER :: nr1x = 0 ! global leading dimension
|
||||
INTEGER :: nr2x = 0
|
||||
INTEGER :: nr3x = 0
|
||||
INTEGER :: nr1l = 0 ! local first dimension
|
||||
INTEGER :: nr2l = 0 !
|
||||
INTEGER :: nr3l = 0 !
|
||||
INTEGER :: nrxx = 0 ! size of the (local) array allocated for the FFT
|
||||
! in general could be different than the size of
|
||||
! the FFT grid
|
||||
! dimensions of the "dense" 3D grid (global)
|
||||
INTEGER :: nr1 = 0, nr2 = 0, nr3 = 0
|
||||
|
||||
! ATTENTION:
|
||||
! "nrxx" is not to be confused with "nr1 * nr2 * nr3"
|
||||
! dimensions of the arrays for the "dense" 3D grid (global)
|
||||
! may differ from nr1 ,nr2 ,nr3 in order to boost performances
|
||||
INTEGER :: nr1x = 0, nr2x = 0, nr3x = 0
|
||||
|
||||
! dimensions of the "dense" 3D grid (local on each processor)
|
||||
INTEGER :: nr1l = 0, nr2l = 0, nr3l = 0
|
||||
|
||||
! size of the arrays allocated for the FFT, local to each processor:
|
||||
! in parallel execution may differ from nr1x*nr2x*nr3x
|
||||
! Not to be confused either with nr1*nr2*nr3
|
||||
INTEGER :: nrxx = 0
|
||||
|
||||
PRIVATE
|
||||
PUBLIC :: nr1, nr2,nr3, nr1x,nr2x,nr3x, nrxx
|
||||
PUBLIC :: nr1l, nr2l,nr3l
|
||||
!PUBLIC :: grid_init
|
||||
|
||||
CONTAINS
|
||||
|
||||
SUBROUTINE grid_init( b1, b2, b3, gcutm )
|
||||
!
|
||||
USE fft_scalar, only: good_fft_dimension, good_fft_order
|
||||
USE io_global, only: stdout
|
||||
USE kinds, ONLY: DP
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
REAL(DP), INTENT(IN) :: b1(3), b2(3), b3(3)
|
||||
REAL(DP), INTENT(IN) :: gcutm
|
||||
|
||||
IF( nr1 == 0 .OR. nr2 == 0 .OR. nr3 == 0 ) THEN
|
||||
! ... calculate the size of the real and reciprocal dense grids
|
||||
!!!CALL ngnr_set( b1, b2, b3, gcutm, qk, ng, nr1, nr2, nr3 )
|
||||
ELSE
|
||||
WRITE( stdout, '(/,3X,"Info: using nr1, nr2, nr3 values from input")')
|
||||
END IF
|
||||
|
||||
nr1 = good_fft_order( nr1 )
|
||||
nr2 = good_fft_order( nr2 )
|
||||
nr3 = good_fft_order( nr3 )
|
||||
|
||||
nr1x = good_fft_dimension( nr1 )
|
||||
nr2x = nr2
|
||||
nr3x = good_fft_dimension( nr3 )
|
||||
|
||||
END SUBROUTINE grid_init
|
||||
|
||||
!=----------------------------------------------------------------------------=!
|
||||
END MODULE grid_dimensions
|
||||
|
|
@ -41,23 +75,52 @@
|
|||
!=----------------------------------------------------------------------------=!
|
||||
|
||||
! This module contains the dimensions of the 3D real and reciprocal space
|
||||
! grid relative to the smooth charge density ( see Vanderbilt Pseudopot )
|
||||
! FFT grid relative to the smooth part of the charge density
|
||||
! (may differ from the full charge density grid for USPP )
|
||||
|
||||
IMPLICIT NONE
|
||||
SAVE
|
||||
|
||||
! parameter description: same as above but for smooth grid
|
||||
INTEGER :: nr1s = 0, nr2s = 0, nr3s = 0
|
||||
INTEGER :: nr1sx= 0, nr2sx= 0, nr3sx= 0
|
||||
INTEGER :: nr1sl= 0, nr2sl= 0, nr3sl= 0
|
||||
INTEGER :: nrxxs = 0
|
||||
|
||||
INTEGER :: nr1s = 0
|
||||
INTEGER :: nr2s = 0
|
||||
INTEGER :: nr3s = 0
|
||||
INTEGER :: nr1sx = 0
|
||||
INTEGER :: nr2sx = 0
|
||||
INTEGER :: nr3sx = 0
|
||||
INTEGER :: nr1sl = 0
|
||||
INTEGER :: nr2sl = 0
|
||||
INTEGER :: nr3sl = 0
|
||||
INTEGER :: nrxxs = 0
|
||||
PRIVATE
|
||||
PUBLIC :: nr1s, nr2s,nr3s, nr1sx,nr2sx,nr3sx, nrxxs
|
||||
PUBLIC :: nr1sl, nr2sl,nr3sl
|
||||
!PUBLIC :: smooth_grid_init
|
||||
|
||||
CONTAINS
|
||||
|
||||
SUBROUTINE smooth_grid_init( b1, b2, b3, gcutms )
|
||||
!
|
||||
USE fft_scalar, only: good_fft_dimension, good_fft_order
|
||||
USE io_global, only: stdout
|
||||
USE kinds, ONLY: DP
|
||||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
REAL(DP), INTENT(IN) :: b1(3), b2(3), b3(3)
|
||||
REAL(DP), INTENT(IN) :: gcutms
|
||||
|
||||
IF( nr1s == 0 .OR. nr2s == 0 .OR. nr3s == 0 ) THEN
|
||||
! ... calculate the size of the real and reciprocal dense grids
|
||||
!!!CALL ngnr_set( b1, b2, b3, gcutms, qk, ng, nr1s, nr2s, nr3s )
|
||||
ELSE
|
||||
WRITE( stdout, '(/,3X,"Info: using nr1, nr2, nr3 values from input")')
|
||||
END IF
|
||||
|
||||
nr1s = good_fft_order( nr1s )
|
||||
nr2s = good_fft_order( nr2s )
|
||||
nr3s = good_fft_order( nr3s )
|
||||
|
||||
nr1sx = good_fft_dimension( nr1s )
|
||||
nr2sx = nr2s
|
||||
nr3sx = good_fft_dimension( nr3s )
|
||||
|
||||
END SUBROUTINE smooth_grid_init
|
||||
|
||||
!=----------------------------------------------------------------------------=!
|
||||
END MODULE smooth_grid_dimensions
|
||||
|
|
@ -75,10 +138,13 @@
|
|||
IMPLICIT NONE
|
||||
SAVE
|
||||
|
||||
PRIVATE
|
||||
PUBLIC :: realspace_grids_init, realspace_grids_para
|
||||
|
||||
CONTAINS
|
||||
|
||||
|
||||
SUBROUTINE realspace_grids_init( alat, a1, a2, a3, gcutd, gcuts, ng, ngs )
|
||||
SUBROUTINE realspace_grids_init( b1, b2, b3, gcutd, gcuts, ng, ngs )
|
||||
!
|
||||
USE grid_dimensions, ONLY: nr1, nr2, nr3, nr1x, nr2x, nr3x
|
||||
USE smooth_grid_dimensions, ONLY: nr1s, nr2s, nr3s, nr1sx, nr2sx, nr3sx
|
||||
|
|
@ -87,8 +153,7 @@
|
|||
!
|
||||
IMPLICIT NONE
|
||||
!
|
||||
REAL(DP), INTENT(IN) :: alat
|
||||
REAL(DP), INTENT(IN) :: a1(3), a2(3), a3(3)
|
||||
REAL(DP), INTENT(IN) :: b1(3), b2(3), b3(3)
|
||||
REAL(DP), INTENT(IN) :: gcutd, gcuts
|
||||
INTEGER, INTENT(OUT) :: ng, ngs
|
||||
!
|
||||
|
|
@ -96,7 +161,7 @@
|
|||
|
||||
IF( nr1 == 0 .OR. nr2 == 0 .OR. nr3 == 0 ) THEN
|
||||
! ... This subroutines calculates the size of the real and reciprocal dense grids
|
||||
CALL ngnr_set( alat, a1, a2, a3, gcutd, qk, ng, nr1, nr2, nr3 )
|
||||
CALL ngnr_set( b1, b2, b3, gcutd, qk, ng, nr1, nr2, nr3 )
|
||||
ELSE
|
||||
WRITE( stdout, '( /, 3X,"Info: using nr1, nr2, nr3 values from input" )' )
|
||||
END IF
|
||||
|
|
@ -111,7 +176,7 @@
|
|||
|
||||
IF( nr1s == 0 .OR. nr2s == 0 .OR. nr3s == 0 ) THEN
|
||||
! ... This subroutines calculates the size of the real and reciprocal smoth grids
|
||||
CALL ngnr_set( alat, a1, a2, a3, gcuts, qk, ngs, nr1s, nr2s, nr3s )
|
||||
CALL ngnr_set( b1, b2, b3, gcuts, qk, ngs, nr1s, nr2s, nr3s )
|
||||
ELSE
|
||||
WRITE( stdout, '( /, 3X,"Info: using nr1s, nr2s, nr3s values from input" )' )
|
||||
END IF
|
||||
|
|
@ -208,7 +273,7 @@
|
|||
|
||||
|
||||
|
||||
SUBROUTINE ngnr_set( alat, a1, a2, a3, gcut, qk, ng, nr1, nr2, nr3 )
|
||||
SUBROUTINE ngnr_set( b1, b2, b3, gcut, qk, ng, nr1, nr2, nr3 )
|
||||
|
||||
! this routine calculates the storage required for G vectors arrays
|
||||
! ----------------------------------------------
|
||||
|
|
@ -222,7 +287,7 @@
|
|||
IMPLICIT NONE
|
||||
|
||||
INTEGER, INTENT(OUT) :: nr1, nr2, nr3, ng
|
||||
REAL(DP), INTENT(IN) :: alat, a1(3), a2(3), a3(3), gcut, qk(3)
|
||||
REAL(DP), INTENT(IN) :: b1(3), b2(3), b3(3), gcut, qk(3)
|
||||
|
||||
! ... declare other variables
|
||||
INTEGER :: i, j, k
|
||||
|
|
@ -230,7 +295,6 @@
|
|||
INTEGER :: nb(3)
|
||||
REAL(DP) :: gsq, sqgc
|
||||
REAL(DP) :: c(3), g(3)
|
||||
REAL(DP) :: b1(3), b2(3), b3(3)
|
||||
LOGICAL :: tqk
|
||||
|
||||
! ... end of declarations
|
||||
|
|
@ -242,12 +306,6 @@
|
|||
sqgc = sqrt(gcut)
|
||||
nr = int(sqgc) + 2 ! nr = mesh size parameter
|
||||
|
||||
! ... reciprocal lattice generators
|
||||
call recips(a1, a2, a3, b1, b2, b3)
|
||||
b1 = b1 * alat
|
||||
b2 = b2 * alat
|
||||
b3 = b3 * alat
|
||||
|
||||
! ... verify that, for G<gcut, coordinates never exceed nr
|
||||
! ... (increase nr if needed)
|
||||
CALL vec_prod(c,b1,b2)
|
||||
|
|
|
|||
Loading…
Reference in New Issue