Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : MODULE tip_scan_types
9 : USE input_section_types, ONLY: section_vals_type,&
10 : section_vals_val_get
11 : USE kinds, ONLY: default_string_length,&
12 : dp
13 : USE pw_types, ONLY: pw_c1d_gs_type,&
14 : pw_r3d_rs_type
15 : #include "./base/base_uses.f90"
16 :
17 : IMPLICIT NONE
18 :
19 : PRIVATE
20 :
21 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'tip_scan_types'
22 :
23 : PUBLIC :: scanning_type, release_scanning_type, read_scanning_section
24 :
25 : ! **************************************************************************************************
26 : TYPE scanning_type
27 : INTEGER :: num_scan_points = -1
28 : REAL(KIND=dp), DIMENSION(3) :: ref_point = -1.0_dp
29 : REAL(KIND=dp), DIMENSION(:, :), &
30 : ALLOCATABLE :: tip_pos
31 : CHARACTER(LEN=default_string_length) :: tip_cube_file = ""
32 : TYPE(pw_r3d_rs_type), POINTER :: tip_pw_r => NULL()
33 : TYPE(pw_c1d_gs_type), POINTER :: tip_pw_g => NULL()
34 : END TYPE scanning_type
35 : ! **************************************************************************************************
36 :
37 : CONTAINS
38 :
39 : ! **************************************************************************************************
40 : !> \brief ...
41 : !> \param scan_info ...
42 : !> \param input_section ...
43 : ! **************************************************************************************************
44 0 : SUBROUTINE read_scanning_section(scan_info, input_section)
45 :
46 : TYPE(scanning_type), INTENT(INOUT) :: scan_info
47 : TYPE(section_vals_type), POINTER :: input_section
48 :
49 : CHARACTER(LEN=default_string_length) :: schar
50 : INTEGER :: ii, ix, iy, iz, nx, ny, nz
51 0 : INTEGER, DIMENSION(:), POINTER :: ilist
52 : REAL(KIND=dp) :: dx, dy, dz
53 0 : REAL(KIND=dp), DIMENSION(:), POINTER :: rlist, rpoint
54 :
55 0 : CALL section_vals_val_get(input_section, "SCAN_DIRECTION", c_val=schar)
56 0 : CALL section_vals_val_get(input_section, "REFERENCE_POINT", r_vals=rpoint)
57 0 : CALL section_vals_val_get(input_section, "SCAN_POINTS", i_vals=ilist)
58 0 : CALL section_vals_val_get(input_section, "SCAN_STEP", r_vals=rlist)
59 :
60 0 : nx = 1
61 0 : ny = 1
62 0 : nz = 1
63 :
64 0 : dx = 0.0_dp
65 0 : dy = 0.0_dp
66 0 : dz = 0.0_dp
67 :
68 0 : SELECT CASE (schar)
69 : CASE ("X")
70 0 : CPASSERT(SIZE(ilist) >= 1)
71 0 : CPASSERT(SIZE(rlist) >= 1)
72 0 : nx = ilist(1)
73 0 : dx = rlist(1)
74 : CASE ("Y")
75 0 : CPASSERT(SIZE(ilist) >= 1)
76 0 : CPASSERT(SIZE(rlist) >= 1)
77 0 : ny = ilist(1)
78 0 : dy = rlist(1)
79 : CASE ("Z")
80 0 : CPASSERT(SIZE(ilist) >= 1)
81 0 : CPASSERT(SIZE(rlist) >= 1)
82 0 : nz = ilist(1)
83 0 : dz = rlist(1)
84 : CASE ("XY")
85 0 : CPASSERT(SIZE(ilist) >= 2)
86 0 : CPASSERT(SIZE(rlist) >= 2)
87 0 : nx = ilist(1)
88 0 : ny = ilist(2)
89 0 : dx = rlist(1)
90 0 : dy = rlist(2)
91 : CASE ("XZ")
92 0 : CPASSERT(SIZE(ilist) >= 2)
93 0 : CPASSERT(SIZE(rlist) >= 2)
94 0 : nx = ilist(1)
95 0 : nz = ilist(2)
96 0 : dx = rlist(1)
97 0 : dz = rlist(2)
98 : CASE ("YZ")
99 0 : CPASSERT(SIZE(ilist) >= 2)
100 0 : CPASSERT(SIZE(rlist) >= 2)
101 0 : ny = ilist(1)
102 0 : nz = ilist(2)
103 0 : dy = rlist(1)
104 0 : dz = rlist(2)
105 : CASE ("XYZ")
106 0 : CPASSERT(SIZE(ilist) >= 3)
107 0 : CPASSERT(SIZE(rlist) >= 3)
108 0 : nx = ilist(1)
109 0 : ny = ilist(2)
110 0 : nz = ilist(3)
111 0 : dx = rlist(1)
112 0 : dy = rlist(2)
113 0 : dz = rlist(3)
114 : CASE DEFAULT
115 0 : CPABORT("Invalid Scan Type")
116 : END SELECT
117 :
118 0 : scan_info%ref_point(1:3) = rpoint(1:3)
119 0 : scan_info%num_scan_points = nx*ny*nz
120 0 : ALLOCATE (scan_info%tip_pos(3, nx*ny*nz))
121 0 : rpoint(1) = rpoint(1) - 0.5_dp*(nx - 1)*dx
122 0 : rpoint(2) = rpoint(2) - 0.5_dp*(ny - 1)*dy
123 0 : rpoint(3) = rpoint(3) - 0.5_dp*(nz - 1)*dz
124 :
125 0 : ii = 0
126 0 : DO iz = 1, nz
127 0 : DO iy = 1, ny
128 0 : DO ix = 1, nx
129 0 : ii = ii + 1
130 0 : scan_info%tip_pos(1, ii) = rpoint(1) + (ix - 1)*dx
131 0 : scan_info%tip_pos(2, ii) = rpoint(2) + (iy - 1)*dy
132 0 : scan_info%tip_pos(3, ii) = rpoint(3) + (iz - 1)*dz
133 : END DO
134 : END DO
135 : END DO
136 :
137 : ! tip potential file name
138 0 : CALL section_vals_val_get(input_section, "TIP_FILENAME", c_val=schar)
139 0 : scan_info%tip_cube_file = schar
140 :
141 0 : NULLIFY (scan_info%tip_pw_r)
142 0 : NULLIFY (scan_info%tip_pw_g)
143 :
144 0 : END SUBROUTINE read_scanning_section
145 :
146 : ! **************************************************************************************************
147 : !> \brief ...
148 : !> \param scan_info ...
149 : ! **************************************************************************************************
150 0 : SUBROUTINE release_scanning_type(scan_info)
151 :
152 : TYPE(scanning_type), INTENT(INOUT) :: scan_info
153 :
154 0 : scan_info%num_scan_points = 0
155 0 : scan_info%ref_point = 0.0_dp
156 0 : IF (ALLOCATED(scan_info%tip_pos)) THEN
157 0 : DEALLOCATE (scan_info%tip_pos)
158 : END IF
159 0 : IF (ASSOCIATED(scan_info%tip_pw_r)) THEN
160 0 : CALL scan_info%tip_pw_r%release()
161 0 : DEALLOCATE (scan_info%tip_pw_r)
162 : END IF
163 0 : IF (ASSOCIATED(scan_info%tip_pw_g)) THEN
164 0 : CALL scan_info%tip_pw_g%release()
165 0 : DEALLOCATE (scan_info%tip_pw_g)
166 : END IF
167 :
168 0 : END SUBROUTINE release_scanning_type
169 :
170 0 : END MODULE tip_scan_types
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