mirror of https://gitlab.com/QEF/q-e.git
3e6b4f8e76
In real space processors are organized in a 2D pattern.
Each processor owns data from a sub-set of Z-planes and a sub-set of Y-planes.
In reciprocal space each processor owns Z-columns that belong to a sub set of
X-values. This allows to split the processors in two sets for communication
in the YZ and XY planes.
In alternative, if the situation allows for it, a task group paralelization is used
(with ntg=nyfft) where complete XY planes of ntg wavefunctions are collected and Fourier
trasnformed in G space by different task-groups. This is preferable to the Z-proc + Y-proc
paralleization if task group can be used because a smaller number of larger ammounts of
data are transferred. Hence three types of fft are implemented:
!
!! ... isgn = +-1 : parallel 3d fft for rho and for the potential
!
!! ... isgn = +-2 : parallel 3d fft for wavefunctions
!
!! ... isgn = +-3 : parallel 3d fft for wavefunctions with task group
!
!! ... isgn = + : G-space to R-space, output = \sum_G f(G)exp(+iG*R)
!! ... fft along z using pencils (cft_1z)
!! ... transpose across nodes (fft_scatter_yz)
!! ... fft along y using pencils (cft_1y)
!! ... transpose across nodes (fft_scatter_xy)
!! ... fft along x using pencils (cft_1x)
!
!! ... isgn = - : R-space to G-space, output = \int_R f(R)exp(-iG*R)/Omega
!! ... fft along x using pencils (cft_1x)
!! ... transpose across nodes (fft_scatter_xy)
!! ... fft along y using pencils (cft_1y)
!! ... transpose across nodes (fft_scatter_yz)
!! ... fft along z using pencils (cft_1z)
!
! If task_group_fft_is_active the FFT acts on a number of wfcs equal to
! dfft%nproc2, the number of Y-sections in which a plane is divided.
! Data are reshuffled by the fft_scatter_tg routine so that each of the
! dfft%nproc2 subgroups (made by dfft%nproc3 procs) deals with whole planes
! of a single wavefunciton.
!
fft_type module heavily modified, a number of variables renamed with more intuitive names
(at least to me), a number of more variables introduced for the Y-proc parallelization.
Task_group module made void. task_group management is now reduced to the logical component
fft_desc%have_task_groups of fft_type_descriptor type variable fft_desc.
In term of interfaces, the 'easy' calling sequences are
SUBROUTINE invfft/fwfft( grid_type, f, dfft, howmany )
!! where:
!!
!! **grid_type = 'Dense'** :
!! inverse/direct fourier transform of potentials and charge density f
!! on the dense grid (dfftp). On output, f is overwritten
!!
!! **grid_type = 'Smooth'** :
!! inverse/direct fourier transform of potentials and charge density f
!! on the smooth grid (dffts). On output, f is overwritten
!!
!! **grid_type = 'Wave'** :
!! inverse/direct fourier transform of wave functions f
!! on the smooth grid (dffts). On output, f is overwritten
!!
!! **grid_type = 'tgWave'** :
!! inverse/direct fourier transform of wave functions f with task group
!! on the smooth grid (dffts). On output, f is overwritten
!!
!! **grid_type = 'Custom'** :
!! inverse/direct fourier transform of potentials and charge density f
!! on a custom grid (dfft_exx). On output, f is overwritten
!!
!! **grid_type = 'CustomWave'** :
!! inverse/direct fourier transform of wave functions f
!! on a custom grid (dfft_exx). On output, f is overwritten
!!
!! **dfft = FFT descriptor**, IMPORTANT NOTICE: grid is specified only by dfft.
!! No check is performed on the correspondence between dfft and grid_type.
!! grid_type is now used only to distinguish cases 'Wave' / 'CustomWave'
!! from all other cases
Many more files modified.
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@13676 c92efa57-630b-4861-b058-cf58834340f0
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| reference | ||
| README | ||
| run_example | ||
README
This example tests pw.x and ph.x for the noncollinear/spin-orbit case and PAW. The calculation proceeds as follows: 1) make a self-consistent calculation for bcc-Fe (input=Fe.scf_pbe.in, output=Fe.scf_pbe.out). 2) make a band calculation for bcc-Fe (input=Fe.band_pbe.in, output=Fe.band_pbe.out). 3) make a band plot for bcc-Fe (input=Fe.bands.in, output=Fe.bands.out). The band plot is in reference/gnuplot.ps.