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 : !> \brief A wrapper around pw_to_cube() which accepts particle_list_type
10 : !> \author Ole Schuett
11 : ! **************************************************************************************************
12 : MODULE cp_realspace_grid_cube
13 : USE atomic_kind_types, ONLY: get_atomic_kind
14 : USE cp_output_handling, ONLY: cp_mpi_io_get
15 : USE kinds, ONLY: dp
16 : USE particle_list_types, ONLY: particle_list_type
17 : USE pw_types, ONLY: pw_r3d_rs_type
18 : USE realspace_grid_cube, ONLY: cube_to_pw,&
19 : pw_to_cube,&
20 : pw_to_simple_volumetric
21 : #include "./base/base_uses.f90"
22 :
23 : IMPLICIT NONE
24 :
25 : PRIVATE
26 :
27 : PUBLIC :: cp_pw_to_cube, cp_pw_to_simple_volumetric, cp_cube_to_pw
28 :
29 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_realspace_grid_cube'
30 :
31 : CONTAINS
32 :
33 : ! **************************************************************************************************
34 : !> \brief ...
35 : !> \param pw ...
36 : !> \param unit_nr ...
37 : !> \param title ...
38 : !> \param particles ...
39 : !> \param zeff ...
40 : !> \param stride ...
41 : !> \param max_file_size_mb ...
42 : !> \param zero_tails ...
43 : !> \param silent minimal I/O
44 : !> \param mpi_io True if cube should be written in parallel using MPI
45 : ! **************************************************************************************************
46 1928 : SUBROUTINE cp_pw_to_cube(pw, unit_nr, title, particles, zeff, stride, max_file_size_mb, &
47 : zero_tails, silent, mpi_io)
48 : TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
49 : INTEGER, INTENT(IN) :: unit_nr
50 : CHARACTER(*), INTENT(IN), OPTIONAL :: title
51 : TYPE(particle_list_type), POINTER :: particles
52 : REAL(KIND=dp), DIMENSION(:), OPTIONAL :: zeff
53 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: stride
54 : REAL(KIND=dp), INTENT(IN), OPTIONAL :: max_file_size_mb
55 : LOGICAL, INTENT(IN), OPTIONAL :: zero_tails, silent, mpi_io
56 :
57 : INTEGER :: i, n
58 1928 : INTEGER, ALLOCATABLE, DIMENSION(:) :: particles_z
59 1928 : REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: particles_r
60 : TYPE(particle_list_type), POINTER :: my_particles
61 :
62 1928 : NULLIFY (my_particles)
63 1928 : my_particles => particles
64 1928 : IF (ASSOCIATED(my_particles)) THEN
65 1928 : n = my_particles%n_els
66 5784 : ALLOCATE (particles_z(n))
67 5784 : ALLOCATE (particles_r(3, n))
68 8536 : DO i = 1, n
69 6608 : CALL get_atomic_kind(my_particles%els(i)%atomic_kind, z=particles_z(i))
70 28360 : particles_r(:, i) = my_particles%els(i)%r(:)
71 : END DO
72 :
73 : CALL pw_to_cube(pw=pw, unit_nr=unit_nr, title=title, &
74 : particles_z=particles_z, particles_r=particles_r, &
75 : particles_zeff=zeff, &
76 : stride=stride, max_file_size_mb=max_file_size_mb, &
77 3156 : zero_tails=zero_tails, silent=silent, mpi_io=mpi_io)
78 : ELSE
79 : CALL pw_to_cube(pw=pw, unit_nr=unit_nr, title=title, &
80 : stride=stride, max_file_size_mb=max_file_size_mb, &
81 0 : zero_tails=zero_tails, silent=silent, mpi_io=mpi_io)
82 : END IF
83 :
84 1928 : END SUBROUTINE cp_pw_to_cube
85 :
86 : ! **************************************************************************************************
87 : !> \brief Prints grid in a simple format: X Y Z value
88 : !> \param pw ...
89 : !> \param unit_nr ...
90 : !> \param stride ...
91 : !> \param pw2 ...
92 : !> \par History
93 : !> Created [Vladimir Rybkin] (08.2017)
94 : ! **************************************************************************************************
95 16 : SUBROUTINE cp_pw_to_simple_volumetric(pw, unit_nr, stride, pw2)
96 : TYPE(pw_r3d_rs_type), INTENT(IN) :: pw
97 : INTEGER, INTENT(IN) :: unit_nr
98 : INTEGER, DIMENSION(:), OPTIONAL, POINTER :: stride
99 : TYPE(pw_r3d_rs_type), INTENT(IN), OPTIONAL :: pw2
100 :
101 16 : IF (.NOT. PRESENT(pw2)) THEN
102 16 : CALL pw_to_simple_volumetric(pw, unit_nr, stride)
103 : ELSE
104 0 : CALL pw_to_simple_volumetric(pw, unit_nr, stride, pw2)
105 : END IF
106 :
107 16 : END SUBROUTINE cp_pw_to_simple_volumetric
108 :
109 : ! **************************************************************************************************
110 : !> \brief Thin wrapper around routine cube_to_pw
111 : !> \param grid pw to read from cube file
112 : !> \param filename name of cube file
113 : !> \param scaling scale values before storing
114 : !> \param silent minimal I/O
115 : !> \par History
116 : !> Created [Nico Holmberg] (09.2018)
117 : ! **************************************************************************************************
118 38 : SUBROUTINE cp_cube_to_pw(grid, filename, scaling, silent)
119 : TYPE(pw_r3d_rs_type), INTENT(IN) :: grid
120 : CHARACTER(len=*), INTENT(in) :: filename
121 : REAL(kind=dp), INTENT(in) :: scaling
122 : LOGICAL, INTENT(in), OPTIONAL :: silent
123 :
124 : LOGICAL :: parallel_read
125 :
126 : ! Determine whether to use MPI I/O for reading cube filename
127 38 : parallel_read = .TRUE.
128 : ! Parallel routine falls back to stream read in serial mode,
129 : ! but it has slight overhead compared to sequential read
130 : ! Therefore, we use sequential version in serial mode
131 38 : IF (grid%pw_grid%para%group%num_pe == 1) parallel_read = .FALSE.
132 : ! Check if MPI I/O was disabled in GLOBAL section
133 38 : IF (.NOT. cp_mpi_io_get()) parallel_read = .FALSE.
134 :
135 38 : CALL cube_to_pw(grid, filename, scaling, parallel_read, silent=silent)
136 :
137 38 : END SUBROUTINE cp_cube_to_pw
138 :
139 : END MODULE cp_realspace_grid_cube
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