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
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
|
!
! Copyright (C) 2004-2007 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 .
!
! This module is USEd, for the time being, as an interface
! between the UPF pseudo type and the pseudo variables internal representation
!=----------------------------------------------------------------------------=!
MODULE upf_to_internal
!=----------------------------------------------------------------------------=!
IMPLICIT NONE
PRIVATE
PUBLIC :: set_pseudo_upf
SAVE
!=----------------------------------------------------------------------------=!
CONTAINS
!=----------------------------------------------------------------------------=!
!
!---------------------------------------------------------------------
subroutine set_pseudo_upf (is, upf, grid)
!---------------------------------------------------------------------
!
! set "is"-th pseudopotential using the Unified Pseudopotential Format
! "upf" - convert and copy to internal variables
! If "grid" is present, reconstruct radial grid.
! Obsolescent - for old-style PP formats only.
!
USE funct, ONLY: set_dft_from_name, set_dft_from_indices
!
USE pseudo_types
USE radial_grids, ONLY: radial_grid_type, allocate_radial_grid
!
implicit none
!
INTEGER :: is
TYPE (pseudo_upf) :: upf
TYPE (radial_grid_type), target, optional :: grid
!
! Local variables
!
integer :: iexch,icorr,igcx,igcc
!
! old formats never contain "1/r" pseudopotentials
!
upf%tcoulombp = .false.
!
! workaround for rrkj format - it contains the indices, not the name
!
if ( upf%dft(1:6)=='INDEX:') then
read( upf%dft(7:10), '(4i1)') iexch,icorr,igcx,igcc
call set_dft_from_indices(iexch,icorr,igcx,igcc, 0) !Cannot read nonloc in this format
else
call set_dft_from_name( upf%dft )
end if
!
if(present(grid)) then
call allocate_radial_grid(grid,upf%mesh)
grid%dx = upf%dx
grid%xmin = upf%xmin
grid%zmesh= upf%zmesh
grid%mesh = upf%mesh
!
grid%r (1:upf%mesh) = upf%r (1:upf%mesh)
grid%rab(1:upf%mesh) = upf%rab(1:upf%mesh)
upf%grid => grid
endif
!
end subroutine set_pseudo_upf
!=----------------------------------------------------------------------------=!
END MODULE upf_to_internal
!=----------------------------------------------------------------------------=!
|
