mirror of
https://github.com/triqs/dft_tools
synced 2024-12-26 22:33:48 +01:00
c202286341
* elk-transport * minor updates * specify explicitly fortran compiler and python exe in CMAKE Co-authored-by: Alexander Hampel <ahampel@flatironinstitute.org>
66 lines
1.8 KiB
Fortran
66 lines
1.8 KiB
Fortran
|
|
! 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
|
|
|