src/rdmwritededn.f90

   1
   2 ! Copyright (C) 2008 J. K. Dewhurst, S. Sharma and E. K. U. Gross.
   3 ! This file is distributed under the terms of the GNU Lesser General Public
   4 ! License. See the file COPYING for license details.
   5
   6 subroutine rdmwritededn(dedn)
   7 ! writes derivative of total energy w.r.t. occupancies to file
   8 use modmain
   9 implicit none
  10 ! arguments
  11 real(8), intent(in) :: dedn(nstsv,nkpt)
  12 ! local variables
  13 integer ik,ist
  14 open(50,file='RDM_DEDN.OUT',action='WRITE',form='FORMATTED')
  15 write(50,'(I6," : nkpt")') nkpt
  16 write(50,'(I6," : nstsv")') nstsv
  17 do ik=1,nkpt
  18   write(50,*)
  19   write(50,'(I6,3G18.10," : k-point, vkl")') ik,vkl(:,ik)
  20   write(50,'("     (state, occupancy and derivative below)")')
  21   do ist=1,nstsv
  22     write(50,'(I6,4G18.10)') ist,occsv(ist,ik),-dedn(ist,ik)
  23   end do
  24 end do
  25 close(50)
  26 return
  27 end subroutine
  28