!-----------------------------------------------------------------------------------------!
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany !
! This file is part of kk-prime@juKKR and available as free software under the conditions !
! of the MIT license as expressed in the LICENSE file in more detail. !
!-----------------------------------------------------------------------------------------!
module mod_read
implicit none
private
public :: read_inc, read_TBkkrdata, read_kpointsfile_vis, read_kpointsfile_int, read_weights, read_fermivelocity, read_spinvalue, read_torqvalue, read_torqvalue_atom, read_spinvec_atom, read_spinflux_atom
contains
subroutine read_inc(inc)
! This subroutine reads the inc-file,
! containing the main parameters from the TB-KKR calculation.
use type_inc, only: inc_type
use mod_mympi, only: myrank, nranks, master
use mod_ioformat, only: fmt_fn_ext, ext_formatted, filename_tbkkrparams,&
& filename_tbkkrrhod, filename_tbkkrtorq, filename_tbkkrspinflux,&
& filename_tbkkralpha
use mod_ioinput, only: IoInput
#ifdef CPP_MPI
use type_inc, only: create_mpimask_inc
use mpi
#endif
implicit none
type(inc_type), intent(inout) :: inc
integer :: mask_inc, ierr, iversion, korbit, nspind
character(len=80) :: filename, uio, strline
integer, parameter :: ifile= 11
if(myrank==master) then
write(filename,fmt_fn_ext) filename_tbkkrparams, ext_formatted
open(unit=ifile, file=trim(filename), form='formatted', action='read')
iversion = 1
read(ifile,'(A)') strline
if(strline(1:13) == '#FILEVERSION=')then
read(strline(14:80),*) iversion
else
rewind(ifile)
end if!
select case (iversion)
case(1)
read(ifile,'(2I8)') inc%lmaxd, inc%lmax
read(ifile,'(3I8)') inc%nspd, inc%nspo, inc%nspoh
read(ifile,'(1I8)') inc%nrd
read(ifile,'(2I8)') inc%nembd, inc%nemb
read(ifile,'(2I8)') inc%nclsd, inc%ncls
read(ifile,'(2I8)') inc%natypd, inc%natyp
read(ifile,'(2I8)') inc%naezd, inc%naez
read(ifile,'(1I8)') inc%naclsd
read(ifile,'(1I8)') inc%ielast
read(ifile,'(1I8)') inc%ins
case(2)
read(ifile,'(1I8)') inc%lmaxd
read(ifile,'(1I8)') inc%lmax
read(ifile,'(1I8)') korbit
read(ifile,'(1I8)') nspind
read(ifile,'(1I8)') inc%nrd
read(ifile,'(1I8)') inc%nembd
read(ifile,'(1I8)') inc%nemb
read(ifile,'(1I8)') inc%nclsd
read(ifile,'(1I8)') inc%ncls
read(ifile,'(1I8)') inc%natypd
read(ifile,'(1I8)') inc%natyp
read(ifile,'(1I8)') inc%naezd
read(ifile,'(1I8)') inc%naez
read(ifile,'(1I8)') inc%naclsd
read(ifile,'(1I8)') inc%ielast
read(ifile,'(1I8)') inc%ins
inc%nspd = max(nspind,korbit+1)
inc%nspo = korbit+1
inc%nspoh = korbit+1
case default; stop 'unknown fileversion for inc-file'
end select
close(ifile)
inc%lmmax = (inc%lmaxd+1)**2
inc%lmmaxso = inc%lmmax*inc%nspd
inc%alm = inc%naezd*inc%lmmax
inc%almso = inc%alm*inc%nspd
call IoInput('NDEGEN ',uio,1,7,ierr)
read(unit=uio,fmt=*) inc%ndegen
call IoInput('NBZDIM ',uio,1,7,ierr)
read(unit=uio,fmt=*) inc%nBZdim
call IoInput('NROOTMAX ',uio,1,7,ierr)
read(unit=uio,fmt=*) inc%nrootmax
if(inc%nrootmax==0) inc%nrootmax = inc%almso/inc%ndegen
call IoInput('MEMOPT ',uio,1,7,ierr)
if(ierr==0) then
read(unit=uio,fmt=*) inc%memopt
else ! ensures compatibility of old format input files
write(*,*) "Warning : MEMOPT set to .false. by default !"
inc%memopt = .false.
end if!ierr/=0
if(inc%memopt==.true.) then
call IoInput('NEIG ',uio,1,7,ierr)
read(unit=uio,fmt=*) inc%neig
if(inc%neig==0) then
inc%neig = 32 ! empirical
write(*,*)"neig automatically set to ", inc%neig
endif!inc%neig==0
call IoInput('REIG ',uio,1,7,ierr)
read(unit=uio,fmt=*) inc%reig
if(inc%reig==0.0d0) then
inc%reig = 8.0/inc%natyp ! empirical
write(*,*)"reig automatically set to ", inc%reig
endif!inc%reig==0
call IoInput('FEAST ',uio,1,7,ierr)
read(unit=uio,fmt=*) inc%feast
! inc%ielast=1
! write(*,*)"ielast automatically set to 1 to save memory (not suitable for Fermi velocity!)"
end if!inc%memopt==1
write(filename,fmt_fn_ext) filename_tbkkrrhod, ext_formatted
inquire(file=trim(filename), exist=inc%lrhod)
write(filename,fmt_fn_ext) filename_tbkkrtorq, ext_formatted
inquire(file=trim(filename), exist=inc%ltorq)
write(filename,fmt_fn_ext) filename_tbkkrspinflux, ext_formatted
inquire(file=trim(filename), exist=inc%lspinflux)
write(filename,fmt_fn_ext) filename_tbkkralpha, ext_formatted
inquire(file=trim(filename), exist=inc%lalpha)
end if!myrank==master
#ifdef CPP_MPI
! Brodcast input parameter
call create_mpimask_inc(inc,mask_inc,ierr)
if(ierr/=MPI_SUCCESS) stop 'error in constructing mask for inc'
call MPI_Type_commit(mask_inc, ierr)
if(ierr/=MPI_SUCCESS) stop 'error commiting mask for inc'
call MPI_Bcast(inc%N, 1, mask_inc, master, MPI_COMM_WORLD, ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting inc'
call MPI_Type_free(mask_inc, ierr)
#endif
end subroutine read_inc
subroutine read_TBkkrdata(inc, lattice, cluster, tgmatrx)
! This subroutine reads the TBKKR-datafile,
! containing the main variables from the TB-KKR calculation.
use type_inc, only: inc_type
use type_data, only: lattice_type, lattice_init,&
& cluster_type, cluster_init,&
& tgmatrx_type, tgmatrx_init
use mod_mympi, only: myrank, nranks, master
use mod_kkrmat, only: InvertT, RearrangeTMAT
use mod_ioformat, only: fmt_fn_ext, ext_formatted, filename_tbkkrcontainer,&
& filename_tbkkrrhod,filename_tbkkrtorq, filename_tbkkrspinflux,&
& filename_tbkkralpha
#ifdef CPP_MPI
use type_data, only: create_mpimask_lattice, create_mpimask_cluster, create_mpimask_tgmatrx
use mpi
#endif
implicit none
type(inc_type), intent(in) :: inc
type(lattice_type), intent(out) :: lattice
type(cluster_type), intent(out) :: cluster
type(tgmatrx_type), intent(out) :: tgmatrx
integer :: i1, i2, ie, lm1, lm2, isigma, ierr, idummy, iversion
integer :: mask_lattice, mask_cluster, mask_tgmatrx
character(len=1) :: strdum
character(len=80) :: filename, strline
integer, parameter :: ifile= 12
double complex :: zdummy
! double complex :: ginp2(inc%naclsd*inc%lmmax,inc%lmmax,inc%nclsd,inc%ielast)
! ginp2=(0d0,0d0)
call lattice_init(inc,lattice)
call cluster_init(inc,cluster)
call tgmatrx_init(inc,tgmatrx)
if(myrank==master) then
write(filename,fmt_fn_ext) filename_tbkkrcontainer, ext_formatted
open(unit=ifile, file=trim(filename), form='formatted', action='read')
!=== get file version ===!
iversion = 1
read(ifile,'(A)') strline
if(strline(1:13) == '#FILEVERSION=')then
read(strline(14:80),*) iversion
else
rewind(ifile)
end if!
!=== lattice information ===!
read(ifile,'(A)') strdum
read(ifile,'(ES25.16)') lattice%alat
read(ifile,'(A)') strdum
read(ifile,'(3ES25.16)') ((lattice%bravais(i1,i2),i1=1,3),i2=1,3)
if( all(abs(lattice%bravais(:,3))<1d-6) .and. all(abs(lattice%bravais(3,:))<1d-6) ) lattice%bravais(3,3) = 1d16
read(ifile,'(A)') strdum
read(ifile,'(3ES25.16)') ((lattice%recbv(i1,i2),i1=1,3),i2=1,3)
if( all(abs(lattice%recbv(:,3))<1d-6) .and. all(abs(lattice%recbv(3,:))<1d-6) ) lattice%recbv(3,3) = 1d0
read(ifile,'(A)') strdum
read(ifile,'(3ES25.16)') ((lattice%rbasis(i2,i1), i2=1,3), i1=1,inc%naezd+inc%nembd)
!=== cluster information ===!
read(ifile,'(A)') strdum
read(ifile,'(1I8)') (cluster%cls(i1),i1=1,inc%natypd)
read(ifile,'(A)') strdum
read(ifile,'(1I8)') (cluster%nacls(i1), i1=1,inc%nclsd)
read(ifile,'(A)') strdum
do i1=1,inc%nclsd
do i2=1,inc%naclsd
read(ifile,'(3ES25.16)') cluster%rcls(:,i2,i1)
end do
end do
if(iversion==1)then!backwards-compatibility to old file version of <2014
read(ifile,'(A)') strdum
! read(ifile,'(1I8)') (cluster%eqinv(i1),i1=1,inc%naezd)
read(ifile,'(1I8)') (idummy, i1=1,inc%naezd)
end if!iversion==1
read(ifile,'(A)') strdum
read(ifile,'(1I8)') ((cluster%ezoa(i1,i2),i1=1,inc%naclsd),i2=1,inc%naezd)
read(ifile,'(A)') strdum
read(ifile,'(1I8)') ((cluster%atom(i1,i2),i1=1,inc%naclsd),i2=1,inc%naezd)
if(iversion==1)then!backwards-compatibility to old file version of <2014
read(ifile,'(A)') strdum
! read(ifile,'(1I8)') (cluster%kaoez(i1), i1=1,inc%naezd+inc%nembd)
read(ifile,'(1I8)') (idummy, i1=1,inc%naezd+inc%nembd)
end if!iversion==1
read(ifile,'(A)') strdum
do i1=0,inc%nrd
read(ifile,'(3ES25.16)') cluster%rr(:,i1)
end do
!====================================!
!=== S T A R T ===!
!====================================!
!=== energy dependent information ===!
!====================================!
!**********************
!*** spin-channel 1 ***
!**********************
do ie=1,inc%ielast
read(ifile,'(A)') strdum
read(ifile,'(2ES25.16)') tgmatrx%energies(ie)
! Read in (energydependent) T-Matrix
read(ifile,'(A)') strdum
do i1=1,inc%naezd
do lm2=1,inc%lmmax*inc%nspoh
do lm1=1,inc%lmmax*inc%nspoh
read(ifile,'(2ES25.16)') tgmatrx%tmatll(lm1,lm2,i1,ie)
end do!lm1
end do!lm2
end do!i1
! Read in (energydependent) Greens function
read(ifile,'(A)') strdum
do i1=1,inc%nclsd
do lm2=1,inc%lmmax
do lm1=1,inc%lmmax*inc%naclsd
read(ifile,'(2ES25.16)') tgmatrx%ginp(lm1,lm2,i1,ie)
end do!lm1
end do!lm2
end do!i1
end do!ie
!**********************
!*** spin-channel 2 ***
!**********************
if(inc%nspoh==1 .and. inc%nspd==2)then
do ie=1,inc%ielast
! write(*,*) 'spin channel 2: ie=', ie, ' of ', inc%ielast
read(ifile,'(A)') strdum
read(ifile,'(2ES25.16)') tgmatrx%energies(ie)
! Read in (energydependent) T-Matrix
read(ifile,'(A)') strdum
do i1=1,inc%naezd
do lm2=1,inc%lmmax
do lm1=1,inc%lmmax
read(ifile,'(2ES25.16)') tgmatrx%tmatll(inc%lmmax+lm1,inc%lmmax+lm2,i1,ie) !read second spin block
tgmatrx%tmatll(lm1,inc%lmmax+lm2,i1,ie) = (0d0,0d0) !set spin-off-diagonal parts to zero
tgmatrx%tmatll(inc%lmmax+lm1,lm2,i1,ie) = (0d0,0d0) !set spin-off-diagonal parts to zero
end do!lm1
end do!lm2
end do!i1
! Read in (energydependent) Greens function
read(ifile,'(A)') strdum
do i1=1,inc%nclsd
do lm2=1,inc%lmmax
do lm1=1,inc%lmmax*inc%naclsd
read(ifile,'(2ES25.16)') zdummy
! read(ifile,'(2ES25.16)') ginp2(lm1,lm2,i1,ie)
end do!lm1
end do!lm2
end do!i1
end do!ie
end if!inc%nspoh==1 .and. inc%nspd==2
!====================================!
!=== energy dependent information ===!
!====================================!
!=== E N D ===!
!====================================!
close(ifile)
!perform handy modifications on t-matrix-arrays for later use in the code
do ie=1,inc%ielast
call InvertT(inc, lattice%alat, tgmatrx%tmatll(:,:,:,ie), tgmatrx%tinvll(:,:,:,ie))
call RearrangeTMAT(inc, lattice%alat, tgmatrx%tmatll(:,:,:,ie), tgmatrx%tmat(:,:,ie))
end do!ie
!read in rhod
if(inc%lrhod)then
write(filename,fmt_fn_ext) filename_tbkkrrhod, ext_formatted
open(unit=ifile, file=trim(filename), form='formatted', action='read')
do isigma=1,4
do i1=1,inc%natypd
do lm2=1,inc%lmmaxso
do lm1=1,inc%lmmaxso
read(ifile,'(2ES25.16)') tgmatrx%rhod(lm1,lm2,i1,isigma)
end do!lm1
end do!lm2
end do!i1
end do!isigma
close(ifile)
else
tgmatrx%rhod(:,:,:,1) = (1d0,0d0)
end if!inc%lrhod
!read in torq
if(inc%ltorq)then
write(filename,fmt_fn_ext) filename_tbkkrtorq, ext_formatted
open(unit=ifile, file=trim(filename), form='formatted', action='read')
do isigma=1,3
do i1=1,inc%natypd
do lm2=1,inc%lmmaxso
do lm1=1,inc%lmmaxso
read(ifile,'(2ES25.16)') tgmatrx%torq(lm1,lm2,i1,isigma)
end do!lm1
end do!lm2
end do!i1
end do!isigma
close(ifile)
end if!inc%ltorq
!read in spinflux
if(inc%lspinflux)then
write(filename,fmt_fn_ext) filename_tbkkrspinflux, ext_formatted
open(unit=ifile, file=trim(filename), form='formatted', action='read')
do isigma=1,3
do i1=1,inc%natypd
do lm2=1,inc%lmmaxso
do lm1=1,inc%lmmaxso
read(ifile,'(2ES25.16)') tgmatrx%spinflux(lm1,lm2,i1,isigma)
end do!lm1
end do!lm2
end do!i1
end do!isigma
close(ifile)
end if!inc%lspinflux
!read in alpha
if(inc%lalpha)then
write(filename,fmt_fn_ext) filename_tbkkralpha, ext_formatted
open(unit=ifile, file=trim(filename), form='formatted', action='read')
do isigma=1,3
do i1=1,inc%natypd
do lm2=1,inc%lmmaxso
do lm1=1,inc%lmmaxso
read(ifile,'(2ES25.16)') tgmatrx%alpha(lm1,lm2,i1,isigma)
end do!lm1
end do!lm2
end do!i1
end do!isigma
close(ifile)
end if!inc%ltorq
end if!myrank==master
#ifdef CPP_MPI
! Brodcast lattice information
call create_mpimask_lattice(lattice,mask_lattice)
call MPI_Type_commit(mask_lattice, ierr)
if(ierr/=MPI_SUCCESS) stop 'error commiting mask for lattice'
call MPI_Bcast(lattice%N, 1, mask_lattice, master, MPI_COMM_WORLD, ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting inc'
call MPI_Type_free(mask_lattice, ierr)
! Brodcast cluster information
call create_mpimask_cluster(cluster,mask_cluster)
call MPI_Type_commit(mask_cluster, ierr)
if(ierr/=MPI_SUCCESS) stop 'error commiting mask for cluster'
call MPI_Bcast(cluster%N, 1, mask_cluster, master, MPI_COMM_WORLD, ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting inc'
call MPI_Type_free(mask_cluster, ierr)
! Brodcast tgmatrx information
call create_mpimask_tgmatrx(tgmatrx,mask_tgmatrx)
call MPI_Type_commit(mask_tgmatrx, ierr)
if(ierr/=MPI_SUCCESS) stop 'error commiting mask for tgmatrx'
call MPI_Bcast(tgmatrx%N, 1, mask_tgmatrx, master, MPI_COMM_WORLD, ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting inc'
call MPI_Type_free(mask_tgmatrx, ierr)
#endif
end subroutine read_TBkkrdata
subroutine read_kpointsfile_vis(nkpts, nkpts_irr, kpoints_irr, nsym, isym, kpt2irr, irr2kpt, vis2int, filenamein)
use mod_ioformat, only: fmt_fn_sub_ext, ext_formatted, filemode_vis, filename_fsdata
use mod_mympi, only: myrank, nranks, master
#ifdef CPP_MPI
use mpi
#endif
implicit none
integer, intent(out) :: nkpts, nkpts_irr, nsym
integer, allocatable, intent(out) :: isym(:), kpt2irr(:), irr2kpt(:)
double precision, allocatable, intent(out) :: kpoints_irr(:,:)
integer, allocatable, intent(out), optional :: vis2int(:)
character(len=*), intent(in), optional :: filenamein
integer :: ii, itmp(3), ierr
character(len=256) :: filename, dummyline
if(myrank==master)then
if(present(filenamein))then
filename = filenamein
else
write(filename,fmt_fn_sub_ext) filename_fsdata, filemode_vis, ext_formatted
end if
open(unit=326520, file=trim(filename), form='formatted', action='read')
read(326520,'(3I8)') nkpts, nkpts_irr, nsym
end if!myrank==master
#ifdef CPP_MPI
if(myrank==master)then
itmp(1) = nkpts
itmp(2) = nkpts_irr
itmp(3) = nsym
end if!myrank==master
call MPI_Bcast(itmp,3,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting nkpts'
if(myrank/=master)then
nkpts = itmp(1)
nkpts_irr = itmp(2)
nsym = itmp(3)
end if!myrank==master
#endif
allocate(isym(nsym), kpoints_irr(3,nkpts_irr), kpt2irr(nkpts), irr2kpt(nkpts_irr), STAT=ierr)
if(ierr/=0) stop 'Problem allocating isym, kpoints_irr etc.'
if(present(vis2int)) then
allocate( vis2int(nkpts), STAT=ierr )
if(ierr/=0) stop 'Problem allocating vis2int.'
end if!present(vis2int)
if(myrank==master)then
read(326520,*) dummyline
read(326520,'(12I8)') isym
read(326520,*) dummyline
read(326520,'(10I8)') irr2kpt
read(326520,*) dummyline
read(326520,'(10I8)') kpt2irr
read(326520,*) dummyline
read(326520,'(3ES25.16)') kpoints_irr
if(present(vis2int)) then
read(326520,*) dummyline
read(326520,'(10I8)') vis2int
end if!present(vis2int)
close(326520)
end if!myrank==master
#ifdef CPP_MPI
call MPI_Bcast(isym,nsym,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting isym'
call MPI_Bcast(irr2kpt,nkpts_irr,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting irr2kpt'
call MPI_Bcast(kpt2irr,nkpts,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting kpt2irr'
call MPI_Bcast(kpoints_irr,3*nkpts_irr,MPI_DOUBLE_PRECISION,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting kpoints_irr'
#endif
end subroutine read_kpointsfile_vis
subroutine read_kpointsfile_int(nkpts, kpoints, areas, nsym, isym, filenamein)
use mod_ioformat, only: fmt_fn_sub_ext, ext_formatted, filemode_int, filename_fsdata
use mod_mympi, only: myrank, nranks, master
#ifdef CPP_MPI
use mpi
#endif
implicit none
integer, intent(out) :: nkpts, nsym
integer, allocatable, intent(out) :: isym(:)
double precision, allocatable, intent(out) :: kpoints(:,:), areas(:)
character(len=*), intent(in), optional :: filenamein
double precision, allocatable :: dtmpinp(:,:)
integer :: ii, itmp(2), ierr
character(len=256) :: filename
if(myrank==master)then
if(present(filenamein))then
filename = filenamein
else
write(filename,fmt_fn_sub_ext) filename_fsdata, filemode_int, ext_formatted
end if
open(unit=326523, file=trim(filename), form='formatted', action='read')
read(326523,'(2I8)') nkpts, nsym
end if!myrank==master
#ifdef CPP_MPI
if(myrank==master)then
itmp(1) = nkpts
itmp(2) = nsym
end if!myrank==master
call MPI_Bcast(itmp,2,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting nkpts'
if(myrank/=master)then
nkpts = itmp(1)
nsym = itmp(2)
end if!myrank==master
#endif
allocate(isym(nsym), kpoints(3,nkpts), areas(nkpts), dtmpinp(4,nkpts), STAT=ierr)
if(ierr/=0) stop 'Problem allocating isym, kpoints'
if(myrank==master)then
read(326523,'(12I8)') isym
read(326523,'(4ES25.16)') dtmpinp
close(326523)
end if!myrank==master
#ifdef CPP_MPI
call MPI_Bcast(isym,nsym,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting isym'
call MPI_Bcast(dtmpinp,4*nkpts,MPI_DOUBLE_PRECISION,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting kpoints'
#endif
kpoints = dtmpinp(1:3,:)
areas = dtmpinp(4,:)
deallocate(dtmpinp)
end subroutine read_kpointsfile_int
subroutine read_weights(nkpts, weights, nsym, isym)
use mod_ioformat, only: fmt_fn_ext, ext_formatted, filename_weights
use mod_mympi, only: myrank, nranks, master
#ifdef CPP_MPI
use mpi
#endif
implicit none
integer, intent(out) :: nkpts, nsym
integer, allocatable, intent(out) :: isym(:)
double precision, allocatable, intent(out) :: weights(:)
integer :: ii, itmp(2), ierr
character(len=256) :: filename
if(myrank==master)then
write(filename,fmt_fn_ext) filename_weights, ext_formatted
open(unit=326522, file=trim(filename), form='formatted', action='read')
read(326522,'(2I8)') nkpts, nsym
end if!myrank==master
#ifdef CPP_MPI
if(myrank==master)then
itmp(1) = nkpts
itmp(2) = nsym
end if!myrank==master
call MPI_Bcast(itmp,2,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting nkpts'
if(myrank/=master)then
nkpts = itmp(1)
nsym = itmp(2)
end if!myrank==master
#endif
allocate(isym(nsym), weights(nkpts), STAT=ierr)
if(ierr/=0) stop 'Problem allocating isym, kpoints'
if(myrank==master)then
read(326522,'(12I8)') isym
read(326522,'(10ES25.16)') weights
close(326522)
end if!myrank==master
#ifdef CPP_MPI
call MPI_Bcast(isym,nsym,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting isym'
call MPI_Bcast(weights,nkpts,MPI_DOUBLE_PRECISION,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting kpoints'
#endif
end subroutine read_weights
subroutine read_fermivelocity(filemode, nkpts, fermivel, nsym, isym)
use mod_ioformat, only: fmt_fn_sub_ext, ext_formatted, filename_fvel
use mod_mympi, only: myrank, nranks, master
#ifdef CPP_MPI
use mpi
#endif
implicit none
character(len=*), intent(in) :: filemode
integer, intent(out) :: nkpts, nsym
integer, allocatable, intent(out) :: isym(:)
double precision, allocatable, intent(out) :: fermivel(:,:)
integer :: ii, itmp(2), ierr
character(len=256) :: filename
if(myrank==master)then
write(filename,fmt_fn_sub_ext) filename_fvel, filemode, ext_formatted
open(unit=326524, file=trim(filename), form='formatted', action='read')
read(326524,'(2I8)') nkpts, nsym
end if!myrank==master
#ifdef CPP_MPI
if(myrank==master)then
itmp(1) = nkpts
itmp(2) = nsym
end if!myrank==master
call MPI_Bcast(itmp,2,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting itmp_2'
if(myrank/=master)then
nkpts = itmp(1)
nsym = itmp(2)
end if!myrank==master
#endif
allocate(isym(nsym), fermivel(3,nkpts), STAT=ierr)
if(ierr/=0) stop 'Problem allocating isym, fermivel'
if(myrank==master)then
read(326524,'(12I8)') isym
read(326524,'(3ES25.16)') fermivel
close(326524)
end if!myrank==master
#ifdef CPP_MPI
call MPI_Bcast(isym,nsym,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting isym'
call MPI_Bcast(fermivel,3*nkpts,MPI_DOUBLE_PRECISION,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting fermivel'
#endif
end subroutine read_fermivelocity
subroutine read_spinvalue(filemode, nkpts, nsqa, ndegen, ispincomb, nvect, spinval, nsym, isym)
use mod_ioformat, only: fmt_fn_sub_ext, ext_formatted, filename_spin
use mod_mympi, only: myrank, nranks, master
#ifdef CPP_MPI
use mpi
#endif
implicit none
character(len=*), intent(in) :: filemode
integer, intent(out) :: nkpts, nsym, nsqa, ndegen
integer, allocatable, intent(out) :: isym(:), ispincomb(:)
double precision, allocatable, intent(out) :: nvect(:,:), spinval(:,:,:)
integer :: ii, itmp(4), ierr
character(len=256) :: filename
if(myrank==master)then
write(filename,fmt_fn_sub_ext) filename_spin, filemode, ext_formatted
open(unit=326526, file=trim(filename), form='formatted', action='read')
read(326526,'(2I8)') nkpts, nsym, nsqa, ndegen
end if!myrank==master
#ifdef CPP_MPI
if(myrank==master)then
itmp(1) = nkpts
itmp(2) = nsym
itmp(3) = nsqa
itmp(4) = ndegen
end if!myrank==master
call MPI_Bcast(itmp,4,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting itmp_4'
if(myrank/=master)then
nkpts = itmp(1)
nsym = itmp(2)
nsqa = itmp(3)
ndegen= itmp(4)
end if!myrank==master
#endif
allocate( isym(nsym), ispincomb(nsqa), nvect(3,nsqa), &
& spinval(ndegen,nsqa,nkpts), STAT=ierr )
if(ierr/=0) stop 'Problem allocating isym, spinval'
if(myrank==master)then
read(326526,'(12I8)') isym
read(326526,'(10I8)') ispincomb
read(326526,'(3ES25.16)') nvect
read(326526,'(ES25.16)') spinval
close(326526)
end if!myrank==master
#ifdef CPP_MPI
call MPI_Bcast(isym,nsym,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting isym'
call MPI_Bcast(ispincomb,nsqa,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting ispincomb'
call MPI_Bcast(nvect,3*nsqa,MPI_DOUBLE_PRECISION,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting nvect'
call MPI_Bcast(spinval,ndegen*nsqa*nkpts,MPI_DOUBLE_PRECISION,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting spinval'
#endif
end subroutine read_spinvalue
subroutine read_torqvalue(filemode, nkpts, ndegen, torqval, nsym, isym)
use mod_ioformat, only: fmt_fn_sub_ext, ext_formatted, filename_torq
use mod_mympi, only: myrank, nranks, master
#ifdef CPP_MPI
use mpi
#endif
implicit none
character(len=*), intent(in) :: filemode
integer, intent(out) :: nkpts, nsym, ndegen
integer, allocatable, intent(out) :: isym(:)
double precision, allocatable, intent(out) :: torqval(:,:,:)
integer :: ii, itmp(3), ierr
character(len=256) :: filename
if(myrank==master)then
write(filename,fmt_fn_sub_ext) filename_torq, filemode, ext_formatted
open(unit=326526, file=trim(filename), form='formatted', action='read')
read(326526,'(3I8)') nkpts, nsym, ndegen
end if!myrank==master
#ifdef CPP_MPI
if(myrank==master)then
itmp(1) = nkpts
itmp(2) = nsym
itmp(3) = ndegen
end if!myrank==master
call MPI_Bcast(itmp,3,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting itmp_2'
if(myrank/=master)then
nkpts = itmp(1)
nsym = itmp(2)
ndegen= itmp(3)
end if!myrank==master
#endif
allocate(isym(nsym), torqval(3,ndegen,nkpts), STAT=ierr)
if(ierr/=0) stop 'Problem allocating isym, torqval'
if(myrank==master)then
read(326526,'(12I8)') isym
read(326526,'(3ES25.16)') torqval
close(326526)
end if!myrank==master
#ifdef CPP_MPI
call MPI_Bcast(isym,nsym,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting isym'
call MPI_Bcast(torqval,3*ndegen*nkpts,MPI_DOUBLE_PRECISION,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting torqval'
#endif
end subroutine read_torqvalue
subroutine read_torqvalue_atom(filemode, natyp, nkpts, ndegen, torqval_atom, nsym, isym)
use mod_ioformat, only: fmt_fn_atom_sub_ext, ext_formatted, filename_torq
use mod_mympi, only: myrank, nranks, master
#ifdef CPP_MPI
use mpi
#endif
implicit none
character(len=*), intent(in) :: filemode
integer, intent(in) :: natyp
integer, intent(out) :: nkpts, nsym, ndegen
integer, allocatable, intent(out) :: isym(:)
double precision, allocatable, intent(out) :: torqval_atom(:,:,:,:) !torqval_atom(3,natyp,ndegen,nkpts)
integer :: ii, itmp(3), ierr
character(len=256) :: filename
if(myrank==master)then
write(filename,fmt_fn_atom_sub_ext) filename_torq, 1, trim(filemode), ext_formatted
open(unit=326526, file=trim(filename), form='formatted', action='read')
read(326526,'(3I8)') nkpts, nsym, ndegen
close(326526)
end if!myrank==master
#ifdef CPP_MPI
if(myrank==master)then
itmp(1) = nkpts
itmp(2) = nsym
itmp(3) = ndegen
end if!myrank==master
call MPI_Bcast(itmp,3,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting itmp_2'
if(myrank/=master)then
nkpts = itmp(1)
nsym = itmp(2)
ndegen= itmp(3)
end if!myrank==master
#endif
allocate(isym(nsym),torqval_atom(3,natyp,ndegen,nkpts), STAT=ierr)
if(ierr/=0) stop 'Problem allocating isym, torqval_atom'
if(myrank==master)then
do ii=1,natyp
write(filename,fmt_fn_atom_sub_ext) filename_torq, ii, trim(filemode), ext_formatted
open(unit=326526, file=trim(filename), form='formatted', action='read')
read(326526,'(3I8)') nkpts, nsym, ndegen ! not needed, but used to skip lines
read(326526,'(12I8)') isym
read(326526,'(3ES25.16)') torqval_atom(:,ii,:,:)
close(326526)
end do!ii
end if!myrank==master
#ifdef CPP_MPI
call MPI_Bcast(isym,nsym,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting isym'
call MPI_Bcast(torqval_atom,3*natyp*ndegen*nkpts,MPI_DOUBLE_PRECISION,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting torqval_atom'
#endif
end subroutine read_torqvalue_atom
subroutine read_spinvec_atom(filemode, natyp, nkpts, ndegen, spinvec_atom, nsym, isym)
use mod_ioformat, only: fmt_fn_atom_sub_ext, ext_formatted, filename_spinvec
use mod_mympi, only: myrank, nranks, master
#ifdef CPP_MPI
use mpi
#endif
implicit none
character(len=*), intent(in) :: filemode
integer, intent(in) :: natyp
integer, intent(out) :: nkpts, nsym, ndegen
integer, allocatable, intent(out) :: isym(:)
double precision, allocatable, intent(out) :: spinvec_atom(:,:,:,:) !spinvec_atom(3,natyp,ndegen,nkpts)
integer :: ii, itmp(3), ierr
character(len=256) :: filename
if(myrank==master)then
write(filename,fmt_fn_atom_sub_ext) filename_spinvec, 1, trim(filemode), ext_formatted
open(unit=326526, file=trim(filename), form='formatted', action='read')
read(326526,'(3I8)') nkpts, nsym, ndegen
close(326526)
end if!myrank==master
#ifdef CPP_MPI
if(myrank==master)then
itmp(1) = nkpts
itmp(2) = nsym
itmp(3) = ndegen
end if!myrank==master
call MPI_Bcast(itmp,3,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting itmp_2'
if(myrank/=master)then
nkpts = itmp(1)
nsym = itmp(2)
ndegen= itmp(3)
end if!myrank==master
#endif
allocate(isym(nsym),spinvec_atom(3,natyp,ndegen,nkpts), STAT=ierr)
if(ierr/=0) stop 'Problem allocating isym, spinvec_atom'
if(myrank==master)then
do ii=1,natyp
write(filename,fmt_fn_atom_sub_ext) filename_spinvec, ii, trim(filemode), ext_formatted
open(unit=326526, file=trim(filename), form='formatted', action='read')
read(326526,'(3I8)') nkpts, nsym, ndegen ! not needed, but used to skip lines
read(326526,'(12I8)') isym
read(326526,'(3ES25.16)') spinvec_atom(:,ii,:,:)
close(326526)
end do!ii
end if!myrank==master
#ifdef CPP_MPI
call MPI_Bcast(isym,nsym,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting isym'
call MPI_Bcast(spinvec_atom,3*natyp*ndegen*nkpts,MPI_DOUBLE_PRECISION,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting spinvec_atom'
#endif
end subroutine read_spinvec_atom
subroutine read_spinflux_atom(filemode, natyp, nkpts, ndegen, spinflux, nsym, isym)
use mod_ioformat, only: fmt_fn_atom_sub_ext, ext_formatted, filename_spinflux
use mod_mympi, only: myrank, nranks, master
#ifdef CPP_MPI
use mpi
#endif
implicit none
character(len=*), intent(in) :: filemode
integer, intent(in) :: natyp
integer, intent(out) :: nkpts, nsym, ndegen
integer, allocatable, intent(out) :: isym(:)
double precision, allocatable, intent(out) :: spinflux(:,:,:,:) !spinflux(3,natyp,ndegen,nkpts)
integer :: ii, itmp(3), ierr
character(len=256) :: filename
if(myrank==master)then
write(filename,fmt_fn_atom_sub_ext) filename_spinflux, 1, trim(filemode), ext_formatted
open(unit=326526, file=trim(filename), form='formatted', action='read')
read(326526,'(3I8)') nkpts, nsym, ndegen
close(326526)
end if!myrank==master
#ifdef CPP_MPI
if(myrank==master)then
itmp(1) = nkpts
itmp(2) = nsym
itmp(3) = ndegen
end if!myrank==master
call MPI_Bcast(itmp,3,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting itmp_2'
if(myrank/=master)then
nkpts = itmp(1)
nsym = itmp(2)
ndegen= itmp(3)
end if!myrank==master
#endif
allocate(isym(nsym), spinflux(3,natyp,ndegen,nkpts), STAT=ierr)
if(ierr/=0) stop 'Problem allocating isym, spinflux'
if(myrank==master)then
do ii=1,natyp
write(filename,fmt_fn_atom_sub_ext) filename_spinflux, ii, trim(filemode), ext_formatted
open(unit=326526, file=trim(filename), form='formatted', action='read')
read(326526,'(3I8)') nkpts, nsym, ndegen ! not needed, but used to skip lines
read(326526,'(12I8)') isym
read(326526,'(3ES25.16)') spinflux(:,ii,:,:)
close(326526)
end do!ii
end if!myrank==master
#ifdef CPP_MPI
call MPI_Bcast(isym,nsym,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting isym'
call MPI_Bcast(spinflux,3*natyp*ndegen*nkpts,MPI_DOUBLE_PRECISION,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting spinflux'
#endif
end subroutine read_spinflux_atom
subroutine read_alphavalue(filemode, nkpts, ndegen, alphaval, nsym, isym)
use mod_ioformat, only: fmt_fn_sub_ext, ext_formatted, filename_alpha
use mod_mympi, only: myrank, nranks, master
#ifdef CPP_MPI
use mpi
#endif
implicit none
character(len=*), intent(in) :: filemode
integer, intent(out) :: nkpts, nsym, ndegen
integer, allocatable, intent(out) :: isym(:)
double precision, allocatable, intent(out) :: alphaval(:,:,:)
integer :: ii, itmp(3), ierr
character(len=256) :: filename
if(myrank==master)then
write(filename,fmt_fn_sub_ext) filename_alpha, filemode, ext_formatted
open(unit=326526, file=trim(filename), form='formatted', action='read')
read(326526,'(3I8)') nkpts, nsym, ndegen
end if!myrank==master
#ifdef CPP_MPI
if(myrank==master)then
itmp(1) = nkpts
itmp(2) = nsym
itmp(3) = ndegen
end if!myrank==master
call MPI_Bcast(itmp,3,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting itmp_2'
if(myrank/=master)then
nkpts = itmp(1)
nsym = itmp(2)
ndegen= itmp(3)
end if!myrank==master
#endif
allocate(isym(nsym), alphaval(3,ndegen,nkpts), STAT=ierr)
if(ierr/=0) stop 'Problem allocating isym, alphaval'
if(myrank==master)then
read(326526,'(12I8)') isym
read(326526,'(3ES25.16)') alphaval
close(326526)
end if!myrank==master
#ifdef CPP_MPI
call MPI_Bcast(isym,nsym,MPI_INTEGER,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting isym'
call MPI_Bcast(alphaval,3*ndegen*nkpts,MPI_DOUBLE_PRECISION,master,MPI_COMM_WORLD,ierr)
if(ierr/=MPI_SUCCESS) stop 'error brodcasting alphaval'
#endif
end subroutine read_alphavalue
end module mod_read
