Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \note
10 : !> If parallel mode is distributed certain combination of
11 : !> "in_use" and "in_space" can not be used.
12 : !> For performance reasons it would be better to have the loops
13 : !> over g-vectros in the gather/scatter routines in new subprograms
14 : !> with the actual arrays (also the addressing) in the parameter list
15 : !> \par History
16 : !> JGH (29-Dec-2000) : Changes for parallel use
17 : !> JGH (13-Mar-2001) : added timing calls
18 : !> JGH (26-Feb-2003) : OpenMP enabled
19 : !> JGH (17-Nov-2007) : Removed mass arrays
20 : !> JGH (01-Dec-2007) : Removed and renamed routines
21 : !> 03.2008 [tlaino] : Splitting pw_types into pw_types and pw_methods
22 : !> \author apsi
23 : ! **************************************************************************************************
24 : MODULE pw_types
25 :
26 : USE cp_log_handling, ONLY: cp_to_string
27 : USE kinds, ONLY: dp
28 : USE pw_grid_types, ONLY: pw_grid_type
29 : USE pw_grids, ONLY: pw_grid_release, &
30 : pw_grid_retain
31 : #include "../base/base_uses.f90"
32 :
33 : IMPLICIT NONE
34 :
35 : #:include 'pw_types.fypp'
36 :
37 : PRIVATE
38 : #:for space in pw_spaces
39 : #:for kind in pw_kinds
40 : PUBLIC :: pw_${kind}$_${space}$_type, pw_${kind}$_${space}$_p_type
41 : #:endfor
42 : #:endfor
43 :
44 : #:for space in pw_spaces
45 : #:for kind, type in zip(pw_kinds, pw_types)
46 : ! **************************************************************************************************
47 : TYPE pw_${kind}$_${space}$_type
48 : ${type}$, CONTIGUOUS, POINTER :: array => NULL()
49 : TYPE(pw_grid_type), POINTER :: pw_grid => NULL()
50 : CONTAINS
51 : PROCEDURE, PUBLIC, NON_OVERRIDABLE :: create => pw_create_${kind}$_${space}$
52 : PROCEDURE, PUBLIC, NON_OVERRIDABLE :: release => pw_release_${kind}$_${space}$
53 : END TYPE pw_${kind}$_${space}$_type
54 :
55 : ! **************************************************************************************************
56 : TYPE pw_${kind}$_${space}$_p_type
57 : TYPE(pw_${kind}$_${space}$_type), POINTER :: pw => NULL()
58 : END TYPE pw_${kind}$_${space}$_p_type
59 : #:endfor
60 : #:endfor
61 :
62 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'pw_types'
63 : LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .FALSE.
64 :
65 : CONTAINS
66 : #:for space in pw_spaces
67 : #:for kind, type in zip(pw_kinds, pw_types)
68 : ! **************************************************************************************************
69 : !> \brief releases the given pw
70 : !> \param pw the pw to release
71 : !> \par History
72 : !> 04.2003 created [fawzi]
73 : !> \author fawzi
74 : !> \note
75 : !> see doc/ReferenceCounting.html
76 : ! **************************************************************************************************
77 14991591 : SUBROUTINE pw_release_${kind}$_${space}$ (pw)
78 : CLASS(pw_${kind}$_${space}$_type), INTENT(INOUT) :: pw
79 :
80 14991591 : IF (ASSOCIATED(pw%array)) DEALLOCATE (pw%array)
81 14991591 : CALL pw_grid_release(pw%pw_grid)
82 14991591 : END SUBROUTINE pw_release_${kind}$_${space}$
83 :
84 : ! **************************************************************************************************
85 : !> \brief allocates and initializes pw_r3d_rs_type
86 : !> \param pw the type that will bw allocated and initialized
87 : !> \param pw_grid ...
88 : !> \param array_ptr pointer with to data
89 : !> \par History
90 : !> 11.2003 created [fawzi]
91 : !> \author fawzi
92 : ! **************************************************************************************************
93 7306051 : SUBROUTINE pw_create_${kind}$_${space}$ (pw, pw_grid, array_ptr)
94 : CLASS(pw_${kind}$_${space}$_type), INTENT(INOUT) :: pw
95 : TYPE(pw_grid_type), INTENT(IN), POINTER :: pw_grid
96 : ${type}$, CONTIGUOUS, INTENT(IN), OPTIONAL, POINTER :: array_ptr
97 :
98 : CHARACTER(len=*), PARAMETER :: routineN = 'pw_create_${kind}$'
99 :
100 : INTEGER :: handle
101 :
102 7306051 : CALL timeset(routineN, handle)
103 :
104 : ! Ensure a clean grid to prevent memory leaks
105 7306051 : CALL pw%release()
106 :
107 7306051 : pw%pw_grid => pw_grid
108 7306051 : CALL pw_grid_retain(pw%pw_grid)
109 :
110 : #:if kind[1]=="1"
111 3829911 : IF (PRESENT(array_ptr)) THEN
112 3829791 : IF (ASSOCIATED(array_ptr)) THEN
113 3679553 : CPASSERT(SIZE(array_ptr) == pw%pw_grid%ngpts_cut_local)
114 3679553 : pw%array(1:pw%pw_grid%ngpts_cut_local) => array_ptr
115 : END IF
116 : END IF
117 4130627 : IF (.NOT. ASSOCIATED(pw%array)) ALLOCATE (pw%array(pw%pw_grid%ngpts_cut_local))
118 : #:elif kind[1]=="3"
119 : ASSOCIATE (bounds => pw%pw_grid%bounds_local)
120 3476140 : IF (PRESENT(array_ptr)) THEN
121 3443812 : IF (ASSOCIATED(array_ptr)) THEN
122 12822220 : IF (ALL(bounds(1, :) <= bounds(2, :))) THEN
123 22438885 : CPASSERT(ALL(LBOUND(array_ptr) == bounds(1, :)))
124 22438885 : CPASSERT(ALL(UBOUND(array_ptr) == bounds(2, :)))
125 : END IF
126 3205555 : pw%array => array_ptr
127 : END IF
128 : END IF
129 6919952 : IF (.NOT. ASSOCIATED(pw%array)) THEN
130 : ALLOCATE (pw%array( &
131 : bounds(1, 1):bounds(2, 1), &
132 : bounds(1, 2):bounds(2, 2), &
133 1352925 : bounds(1, 3):bounds(2, 3)))
134 : END IF
135 : END ASSOCIATE
136 : #:endif
137 7306051 : CALL timestop(handle)
138 7306051 : END SUBROUTINE pw_create_${kind}$_${space}$
139 : #:endfor
140 : #:endfor
141 :
142 0 : END MODULE pw_types
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