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