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
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
|
!
! Copyright (C) 2004-2013 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 contains fortran wrapper to BEEF library functions.
!
MODULE beef_interface
!
IMPLICIT NONE
!
PRIVATE
!
!
PUBLIC :: beefx, beeflocalcorr, beeflocalcorrspin, beefsetmode, &
beefrandinit, beefrandinitdef, beefensemble, beef_set_type
!
#if !defined(__NOBEEF)
INTERFACE
!
SUBROUTINE beefx( r, g, e, dr, dg, addlda ) BIND(C, NAME="beefx_")
USE iso_c_binding
REAL (C_DOUBLE) :: r, g, e, dr, dg
INTEGER(C_INT), INTENT(IN) :: addlda
END SUBROUTINE beefx
!
SUBROUTINE beeflocalcorr( r, g, e, dr, dg, addlda) &
BIND(C, NAME="beeflocalcorr_")
USE iso_c_binding
REAL (C_DOUBLE), INTENT(INOUT) :: r, g, e, dr, dg
INTEGER(C_INT), INTENT(IN) :: addlda
END SUBROUTINE beeflocalcorr
!
SUBROUTINE beeflocalcorrspin(r, z, g, e, drup, drdown, dg, addlda) &
BIND(C, NAME="beeflocalcorrspin_")
USE iso_c_binding
REAL (C_DOUBLE), INTENT(INOUT) :: r, z, g, e, drup, drdown, dg
INTEGER(C_INT), INTENT(IN) :: addlda
END SUBROUTINE beeflocalcorrspin
!
SUBROUTINE beefsetmode(mode) BIND(C, NAME="beefsetmode_")
USE iso_c_binding
INTEGER(C_INT), INTENT(IN) :: mode
END SUBROUTINE beefsetmode
!
SUBROUTINE beefrandinit(seed) BIND(C, NAME="beefrandinit_")
USE iso_c_binding
INTEGER(C_INT), INTENT(IN) :: seed
END SUBROUTINE beefrandinit
!
SUBROUTINE beefrandinitdef() BIND(C, NAME="beefrandinitdef_")
END SUBROUTINE beefrandinitdef
!
SUBROUTINE beefensemble(beefxc, ensemble) BIND(C, NAME="beefensemble_")
USE iso_c_binding
REAL (C_DOUBLE), INTENT(INOUT) :: beefxc(*), ensemble(*)
END SUBROUTINE beefensemble
!
FUNCTION beef_set_type_interface(tbeef, ionode) &
BIND(C,name="beef_set_type_") RESULT(r)
USE iso_c_binding
INTEGER(C_INT), INTENT(IN) :: tbeef, ionode
INTEGER(C_INT) :: r
END FUNCTION beef_set_type_interface
!
END INTERFACE
!
CONTAINS
! ====================================================================
!
FUNCTION beef_set_type(tbeef, ionode) RESULT(r)
INTEGER, INTENT(IN) :: tbeef
LOGICAL, INTENT(IN) :: ionode
LOGICAL :: r
! ... local variables ...
INTEGER :: ionode_ = 0
INTEGER :: r_
!
IF ( ionode ) ionode_ = 1
!
r_ = beef_set_type_interface(tbeef, ionode_)
!
IF ( r_ /= 0 ) THEN
r = .TRUE.
ELSE
r = .FALSE.
END IF
!
END FUNCTION beef_set_type
!
#else
CONTAINS
! empty routines to prevent compilation errors
SUBROUTINE beefx( r, g, e, dr, dg, addlda )
USE kinds, ONLY : dp
REAL (dp) :: r, g, e, dr, dg
INTEGER :: addlda
END SUBROUTINE beefx
!
SUBROUTINE beeflocalcorr( r, g, e, dr, dg, addlda)
USE kinds, ONLY : dp
REAL (dp), INTENT(INOUT) :: r, g, e, dr, dg
INTEGER :: addlda
END SUBROUTINE beeflocalcorr
!
SUBROUTINE beeflocalcorrspin(r, z, g, e, drup, drdown, dg, addlda)
USE kinds, ONLY : dp
REAL (dp), INTENT(INOUT) :: r, z, g, e, drup, drdown, dg
INTEGER :: addlda
END SUBROUTINE beeflocalcorrspin
!
SUBROUTINE beefsetmode(mode)
INTEGER :: mode
END SUBROUTINE beefsetmode
!
SUBROUTINE beefrandinit(seed)
INTEGER :: seed
END SUBROUTINE beefrandinit
!
SUBROUTINE beefrandinitdef()
END SUBROUTINE beefrandinitdef
!
SUBROUTINE beefensemble(beefxc, ensemble)
USE kinds, ONLY : dp
REAL (dp) :: beefxc(:), ensemble(:)
END SUBROUTINE beefensemble
!
LOGICAL FUNCTION beef_set_type(tbeef, ionode)
INTEGER :: tbeef
LOGICAL :: ionode
CALL errore('beef_set_type','no beef! support for BEEF not compiled',1)
END FUNCTION beef_set_type
#endif
!
END MODULE beef_interface
!
|
