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dft_tools/python/triqs_dft_tools/converters/elktools/elkwrappers/getpmatelk.f90

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! Copyright (C) 2010 S. Sharma, J. K. Dewhurst and E. K. U. Gross.
! This file is distributed under the terms of the GNU General Public License.
! version 6.2.8 file modified by A. D. N. James for interface with TRIQS
subroutine getpmatelk(ik,nstsv,vkl,pmat)
!use modmain
implicit none
! arguments
integer, intent(in) :: ik !Need to read this in for the interface
integer, intent(in) :: nstsv !Need to read this in for the interface
real(8), intent(in) :: vkl(3) !TRIQS uses reduced kpts set
complex(8), intent(out) :: pmat(nstsv,nstsv,3)
! local variables
integer recl,nstsv_,i
real(8) vkl_(3),t1
!adnj - set up tolerance for lattice vectors, although this is an input in Elk,
! it is not advised to change this in Elk. Therefore, it should be fine to set
!it as a constant here.
real(8) epslat
epslat=1.d-6
! find the record length
inquire(iolength=recl) vkl_,nstsv_,pmat
!$OMP CRITICAL(u150)
do i=1,2
open(150,file='PMAT.OUT',form='UNFORMATTED',access='DIRECT',recl=recl,err=10)
read(150,rec=ik,err=10) vkl_,nstsv_,pmat
exit
10 continue
if (i.eq.2) then
write(*,*)
write(*,'("Error(getpmat): unable to read from PMAT.OUT")')
write(*,*)
stop
end if
close(150)
end do
!$OMP END CRITICAL(u150)
!adnj edit - updated for vkl array from TRIQS
t1=abs(vkl(1)-vkl_(1))+abs(vkl(2)-vkl_(2))+abs(vkl(3)-vkl_(3))
if (t1.gt.epslat) then
write(*,*)
write(*,'("Error(getpmat): differing vectors for k-point ",I8)') ik
!write(*,'(" current : ",3G18.10)') vkl(:,ik)
write(*,'(" current : ",3G18.10)') vkl(:)
write(*,'(" PMAT.OUT : ",3G18.10)') vkl_
write(*,*)
stop
end if
if (nstsv.ne.nstsv_) then
write(*,*)
write(*,'("Error(getpmat): differing nstsv for k-point ",I8)') ik
write(*,'(" current : ",I8)') nstsv
write(*,'(" PMAT.OUT : ",I8)') nstsv_
write(*,*)
stop
end if
return
end subroutine