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Interface with wannier90 updated to v.1.2 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6325 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2010-01-28 20:23:58 +00:00
parent 1bd8daf5ec
commit 35420db824
2 changed files with 345 additions and 6 deletions
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7
Modules/wannier.f90
View File

@ -1,11 +1,10 @@
!
! Copyright (C) 2003 PWSCF group
! Copyright (C) 2003-2010 Quantum ESPRESSO and Wannier90 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 .
!
!
module wannier
USE kinds, only : DP
!integer, allocatable :: nnb(:) ! #b (ik)
@ -16,14 +15,14 @@ module wannier
integer, allocatable :: lw(:,:), mw(:,:) ! l and m of wannier (16,n_wannier)
integer, allocatable :: num_sph(:) ! num. func. in lin. comb., (n_wannier)
logical, allocatable :: excluded_band(:)
integer :: iun_nnkp, iun_mmn, iun_amn, iun_band, iun_spn, iun_plot, nnbx, nexband
integer :: iun_nnkp, iun_mmn, iun_amn, iun_band, iun_spn, iun_plot, iun_parity, nnbx, nexband
integer :: n_wannier !number of WF
integer :: n_proj !number of projection (=#WF unless spinors then =#WF/2)
complex(DP), allocatable :: gf(:,:) ! guding_function(npwx,n_wannier)
integer :: ispinw, ikstart, ikstop, iknum
character(LEN=15) :: wan_mode ! running mode
logical :: logwann, wvfn_formatted, write_unk, &
write_amn, write_mmn, reduce_unk, write_spn
write_amn, write_mmn, reduce_unk, write_spn, write_unkg
! input data from nnkp file
real(DP), allocatable :: center_w(:,:) ! center_w(3,n_wannier)
integer, allocatable :: l_w(:), mr_w(:) ! l and mr of wannier (n_wannier) as from table 3.1,3.2 of spec.

344
PP/pw2wannier90.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2003-2009 Quantum ESPRESSO group
! Copyright (C) 2003-2010 Quantum ESPRESSO and Wannier90 groups
! 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,
@ -33,7 +33,7 @@ program pw2wannier90
! these are in wannier module.....-> integer :: ispinw, ikstart, ikstop, iknum
namelist / inputpp / outdir, prefix, spin_component, wan_mode, &
seedname, write_unk, write_amn, write_mmn, write_spn, &
wvfn_formatted, reduce_unk
wvfn_formatted, reduce_unk, write_unkg
!
! initialise environment
!
@ -64,6 +64,7 @@ program pw2wannier90
write_mmn = .true.
write_spn = .false.
reduce_unk= .false.
write_unkg= .false.
!
! reading the namelist inputpp
!
@ -92,6 +93,7 @@ program pw2wannier90
call mp_bcast(write_mmn,ionode_id)
call mp_bcast(write_spn,ionode_id)
call mp_bcast(reduce_unk,ionode_id)
call mp_bcast(write_unkg,ionode_id)
!
! Now allocate space for pwscf variables, read and check them.
!
@ -193,6 +195,19 @@ program pw2wannier90
write(stdout,*) ' -----------------------------'
write(stdout,*)
endif
if(write_unkg) then
write(stdout,*) ' --------------------'
write(stdout,*) ' *** Write parity info '
write(stdout,*) ' --------------------'
write(stdout,*)
call write_parity
write(stdout,*)
else
write(stdout,*) ' -----------------------------'
write(stdout,*) ' *** Parity info is not printed '
write(stdout,*) ' -----------------------------'
write(stdout,*)
endif
write(stdout,*) ' ------------'
write(stdout,*) ' *** Stop pp '
write(stdout,*) ' ------------'
@ -1619,6 +1634,331 @@ subroutine write_plot
return
end subroutine write_plot
subroutine write_parity
use mp_global, only : mpime,nproc,intra_pool_comm
use mp, only : mp_sum
use io_global, ONLY : stdout, ionode
use wvfct, only : nbnd, npw, igk, g2kin
use control_flags, only : gamma_only
use wavefunctions_module, only : evc
use io_files, only : find_free_unit, nwordwfc, iunwfc
use wannier
use klist, only : nkstot, xk
use gvect, only : g, ngm, ecutwfc
use cell_base, only : tpiba2, at
use constants, only : eps6
implicit none
integer :: ibnd,igv,kgamma,ik,i,ig_idx(32)
integer,dimension(nproc) :: num_G,displ
real(kind=dp) :: g_abc_1D(32),g_abc_gathered(3,32)
real(kind=dp),allocatable :: g_abc(:,:),g_abc_pre_gather(:,:,:)
complex(kind=dp),allocatable :: evc_sub(:,:,:),evc_sub_gathered(:,:)
complex(kind=dp) :: evc_sub_1D(32)
!
! getting the ik index corresponding to the Gamma point
!
if (.not. gamma_only) then
do ik=ikstart,ikstop
if ( (xk(1,ik).ne. 0.d0) .or. (xk(2,ik).ne. 0.d0) .or. (xk(3,ik).ne. 0.d0) ) then
if (ik .eq. ikstop) call errore('write_parity',&
' parity calculation may only be performed at the gamma point.',1)
cycle
else
kgamma=ik
exit
endif
enddo
else
kgamma=1
endif
!
! building the evc array corresponding to the Gamma point
!
call davcio (evc, nwordwfc, iunwfc, kgamma, -1 )
call gk_sort (xk(1,kgamma), ngm, g, ecutwfc / tpiba2, npw, igk, g2kin)
!
! opening the <seedname>.unkg file
!
iun_parity = find_free_unit()
if (ionode) then
open (unit=iun_parity, file=TRIM(seedname)//".unkg",form='formatted')
write(stdout,*)"Finding the 32 unkg's per band required for parity signature."
endif
!
! g_abc(:,ipw) are the coordinates of the ipw-th G vector in b1, b2, b3 basis,
! we compute them from g(:,ipw) by multiplying : transpose(at) with g(:,ipw)
!
allocate(g_abc(3,npw))
do igv=1,npw
g_abc(:,igk(igv))=matmul(transpose(at),g(:,igk(igv)))
enddo
!
! Count and identify the G vectors we will be extracting for each
! cpu.
!
ig_idx=0
num_G = 0
do igv=1,npw
! 0-th Order
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! 1
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
! 1st Order
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! y
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
! 2nd Order
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! xy
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) + 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! xy
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! xz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! xz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! y^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! yz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! yz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 2.d0 .le. eps6) ) then ! z^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
! 3rd Order
if ( (abs(g_abc(1,igv) - 3.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x^3
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x^2y
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(2,igv) + 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! x^2y
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! x^2z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! x^2z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! xy^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) + 2.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! xy^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! xyz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! xyz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) + 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! xyz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) + 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! xyz
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 2.d0 .le. eps6) ) then ! xz^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 2.d0 .le. eps6) ) then ! xz^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 3.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 0.d0 .le. eps6) ) then ! y^3
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 1.d0 .le. eps6) ) then ! y^2z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 2.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 1.d0 .le. eps6) ) then ! y^2z
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 2.d0 .le. eps6) ) then ! yz^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 1.d0) .le. eps6) .and. (abs(g_abc(3,igv)) + 2.d0 .le. eps6) ) then ! yz^2
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
if ( (abs(g_abc(1,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(2,igv) - 0.d0) .le. eps6) .and. (abs(g_abc(3,igv)) - 3.d0 .le. eps6) ) then ! z^3
num_G(mpime+1) = num_G(mpime+1) + 1
ig_idx(num_G(mpime+1))=igv
cycle
endif
enddo
!
! Sum laterally across cpus num_G, so it contains
! the number of g_vectors on each node, and known to all cpus
!
call mp_sum(num_G, intra_pool_comm)
if (ionode) write(iun_parity,*) sum(num_G)
if (sum(num_G) .ne. 32) call errore('write_parity', 'incorrect number of g-vectors extracted',1)
if (ionode) then
write(stdout,*)' ...done'
write(stdout,*)'G-vector splitting:'
do i=1,nproc
write(stdout,*)' cpu: ',i-1,' number g-vectors: ',num_G(i)
enddo
write(stdout,*)' Collecting g-vectors and writing to file'
endif
!
! Define needed intermediate arrays
!
allocate(evc_sub(32,nbnd,nproc))
allocate(evc_sub_gathered(32,nbnd))
allocate(g_abc_pre_gather(3,32,nproc))
!
! Initialise
!
evc_sub=(0.d0,0.d0)
evc_sub_1D=(0.d0,0.d0)
evc_sub_gathered=(0.d0,0.d0)
g_abc_pre_gather=0
g_abc_1D=0
g_abc_gathered=0
!
! Compute displacements needed for filling evc_sub
!
displ(1)=1
if (nproc .gt. 1) then
do i=2,nproc
displ(i)=displ(i-1)+num_G(i-1)
enddo
endif
!
! Fill evc_sub with required fourier component from each cpu dependent evc
!
do i=1,num_G(mpime+1)
evc_sub(i+displ(mpime+1)-1,:,mpime+1)=evc(ig_idx(i),:)
enddo
!
! g_abc_pre_gather(:,ipw,icpu) are the coordinates of the ipw-th G vector in b1, b2, b3 basis
! on icpu and stored sequencially, ready for a lateral mp_sum
!
do igv=1,num_G(mpime+1)
g_abc_pre_gather(:,igv+displ(mpime+1)-1,mpime+1)=matmul(transpose(at),g(:,ig_idx(igk(igv))))
enddo
!
! Gather evc_sub and g_abc_pre_gather into common arrays to each cpu
!
do ibnd=1,nbnd
evc_sub_1D=evc_sub(:,ibnd,mpime+1)
call mp_sum(evc_sub_1D, intra_pool_comm)
evc_sub_gathered(:,ibnd)=evc_sub_1D
enddo
!
do i=1,3
g_abc_1D=g_abc_pre_gather(i,:,mpime+1)
call mp_sum(g_abc_1D, intra_pool_comm)
g_abc_gathered(i,:)=g_abc_1D
enddo
!
! Write to file
!
do ibnd=1,nbnd
do igv=1,32
if (ionode) write(iun_parity,'(5i5,2f12.7)') ibnd, igv, nint(g_abc_gathered(1,igv)),&
nint(g_abc_gathered(2,igv)),&
nint(g_abc_gathered(3,igv)),&
real(evc_sub_gathered(igv,ibnd)),&
aimag(evc_sub_gathered(igv,ibnd))
enddo
enddo
write(stdout,*)' ...done'
!
if (ionode) close(unit=iun_parity)
!
deallocate(evc_sub)
deallocate(evc_sub_gathered)
deallocate(g_abc_pre_gather)
end subroutine write_parity
subroutine wan2sic
USE io_global, ONLY : stdout