File: writepmat.f90

package info (click to toggle)
elkcode 5.4.24-2
  • links: PTS, VCS
  • area: main
  • in suites: buster, sid
  • size: 12,840 kB
  • sloc: f90: 48,415; fortran: 22,457; perl: 965; makefile: 384; sh: 369; python: 105; ansic: 67
file content (45 lines) | stat: -rw-r--r-- 1,116 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45

! Copyright (C) 2002-2005 J. K. Dewhurst, S. Sharma and C. Ambrosch-Draxl.
! This file is distributed under the terms of the GNU General Public License.
! See the file COPYING for license details.

!BOP
! !ROUTINE: writepmat
! !INTERFACE:
subroutine writepmat
! !USES:
use modmain
use modmpi
! !DESCRIPTION:
!   Calculates the momentum matrix elements using routine {\tt genpmat} and
!   writes them to direct access file {\tt PMAT.OUT}.
!
! !REVISION HISTORY:
!   Created November 2003 (Sharma)
!EOP
!BOC
implicit none
! initialise universal variables
call init0
call init1
! read in the density and potentials from file
call readstate
! read Fermi energy from file
call readfermi
! find the new linearisation energies
call linengy
! generate the APW radial functions
call genapwfr
! generate the local-orbital radial functions
call genlofr
! write the momentum matrix elements in the second-variational basis to file
call genpmat(.false.,.true.)
if (mp_mpi) then
  write(*,*)
  write(*,'("Info(writepmat):")')
  write(*,'(" momentum matrix elements written to file PMAT.OUT")')
end if
return
end subroutine
!EOC