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
|
!
! Copyright (C) 2001-2018 Quantum ESPRESSO group
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!
!-----------------------------------------------------------------------
SUBROUTINE setqmod (ngm, xq, g, qmod, qpg)
!-----------------------------------------------------------------------
!
! This subroutine puts in qmod the modulus of q+G for the interpolation
! table used to compute qgm
!
USE kinds, ONLY : DP
!
IMPLICIT NONE
!
INTEGER :: ngm
! input: the number of G vectors
REAL(DP) :: xq (3), g (3, ngm), qmod (ngm), qpg (3, ngm)
! input: the q vector
! input: the G vectors
! output: the modulus of the G vectors
! output: the q+G vectors
INTEGER :: ig
! counter on G vectors
!
DO ig = 1, ngm
qpg (1, ig) = xq (1) + g (1, ig)
qpg (2, ig) = xq (2) + g (2, ig)
qpg (3, ig) = xq (3) + g (3, ig)
qmod (ig) = qpg (1, ig) **2 + qpg (2, ig) **2 + qpg (3, ig) **2
ENDDO
!
RETURN
!
END SUBROUTINE setqmod
|
