The Elk Code
 
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writew90eig.f90
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1
2! Copyright (C) 2015 Manh Duc Le, 2017-18 Arsenii Gerasimov, Yaroslav Kvashnin
3! and Lars Nordstrom. This file is distributed under the terms of the GNU
4! General Public License. See the file COPYING for license details.
5
6subroutine writew90eig
7use modmain
8use modw90
9implicit none
10! local variables
11integer ik,jk,ist,i
12real(8) t1
13character(256) fname
14fname=trim(seedname)//'.eig'
15open(50,file=trim(fname),action='WRITE',form='FORMATTED')
16! loop over non-reduced k-points
17do ik=1,nkptnr
18! equivalent reduced k-point
19 jk=ivkik(ivk(1,ik),ivk(2,ik),ivk(3,ik))
20 do i=1,num_bands
21 ist=idxw90(i)
22 t1=evalsv(ist,jk)-efermi
23 write(50,'(2I6,G18.10)') i,ik,t1*ha_ev
24 end do
25end do
26close(50)
27write(*,*)
28write(*,'("Info(writew90eig): created file ",A)') trim(fname)
29end subroutine
30
real(8) efermi
Definition modmain.f90:904
integer nkptnr
Definition modmain.f90:463
integer, dimension(:,:), allocatable ivk
Definition modmain.f90:465
real(8), parameter ha_ev
Definition modmain.f90:1256
integer, dimension(:,:,:), allocatable ivkik
Definition modmain.f90:467
real(8), dimension(:,:), allocatable evalsv
Definition modmain.f90:918
integer, dimension(:), allocatable idxw90
Definition modw90.f90:22
integer num_bands
Definition modw90.f90:20
character(256) seedname
Definition modw90.f90:12
subroutine writew90eig