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 parameters that control a relativistic calculation
10 : !> \par History
11 : !> 09.2002 created [fawzi] (as scf_control_types.F)
12 : !> 10.2008 modified for relativistic control types (Jens Thar)
13 : !> \author Fawzi Mohamed
14 : ! **************************************************************************************************
15 : MODULE rel_control_types
16 :
17 : USE input_constants, ONLY: rel_none,&
18 : rel_pot_full,&
19 : rel_trans_full,&
20 : rel_zora_full
21 : USE input_section_types, ONLY: section_vals_get_subs_vals,&
22 : section_vals_type,&
23 : section_vals_val_get
24 : #include "./base/base_uses.f90"
25 :
26 : IMPLICIT NONE
27 :
28 : PRIVATE
29 :
30 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rel_control_types'
31 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
32 :
33 : ! Public data types
34 :
35 : PUBLIC :: rel_control_type
36 :
37 : ! Public subroutines
38 :
39 : PUBLIC :: rel_c_create, &
40 : rel_c_read_parameters, &
41 : rel_c_release
42 :
43 : ! **************************************************************************************************
44 : !> \brief contains the parameters needed by a relativistic calculation
45 : !> \param method used relativistic method (NONE, DKH)
46 : !> \param DKH_order order of the DKH transformation (2,3)
47 : !> \param transformation used blocks of the full matrix (FULL, MOLECULE, ATOM)
48 : !> \param z_cutoff considered range of the Coulomb interaction
49 : !> \param potential nuclear electron Coulomb potential (FULL, ERFC)
50 : !> \par History
51 : !> 09.2002 created [fawzi] for scf_control_type
52 : !> 10.2008 copied to rel_control_type [JT]
53 : !> \author Fawzi Mohamed
54 : ! **************************************************************************************************
55 : TYPE rel_control_type
56 : INTEGER :: rel_method = -1
57 : INTEGER :: rel_DKH_order = -1
58 : INTEGER :: rel_ZORA_type = -1
59 : INTEGER :: rel_transformation = -1
60 : INTEGER :: rel_z_cutoff = -1
61 : INTEGER :: rel_potential = -1
62 : END TYPE rel_control_type
63 :
64 : CONTAINS
65 :
66 : ! **************************************************************************************************
67 : !> \brief allocates and initializes an rel control object with the default values
68 : !> \param rel_control the object to initialize
69 : !> \par History
70 : !> 09.2002 created [fawzi] for scf_control_type
71 : !> 10.2008 copied to rel_control_type [JT]
72 : !> \author Fawzi Mohamed
73 : ! **************************************************************************************************
74 7404 : SUBROUTINE rel_c_create(rel_control)
75 :
76 : TYPE(rel_control_type), INTENT(OUT) :: rel_control
77 :
78 : ! Load the default values
79 :
80 7404 : rel_control%rel_method = rel_none
81 7404 : rel_control%rel_DKH_order = 2
82 7404 : rel_control%rel_ZORA_type = rel_zora_full
83 7404 : rel_control%rel_transformation = rel_trans_full
84 7404 : rel_control%rel_z_cutoff = 1
85 7404 : rel_control%rel_potential = rel_pot_full
86 :
87 7404 : END SUBROUTINE rel_c_create
88 :
89 : ! **************************************************************************************************
90 : !> \brief releases the given rel_control (see cp2k/doc/ReferenceCounting.html)
91 : !> \param rel_control the object to free
92 : !> \par History
93 : !> 09.2002 created [fawzi] for scf_control_type
94 : !> 10.2008 copied to rel_control_type [JT]
95 : !> \author Fawzi Mohamed
96 : !> \note
97 : !> at the moment does nothing
98 : ! **************************************************************************************************
99 7404 : SUBROUTINE rel_c_release(rel_control)
100 :
101 : TYPE(rel_control_type), INTENT(IN) :: rel_control
102 :
103 : MARK_USED(rel_control)
104 :
105 7404 : END SUBROUTINE rel_c_release
106 :
107 : ! **************************************************************************************************
108 : !> \brief reads the parameters of the relativistic section into the given rel_control
109 : !> \param rel_control the object that wil contain the values read
110 : !> \param dft_section ...
111 : !> \par History
112 : !> 05.2001 created [Matthias] for scf_control_type
113 : !> 09.2002 created separated scf_control type [fawzi]
114 : !> 10.2008 copied to rel_control_type [JT]
115 : !> \author Matthias Krack
116 : ! **************************************************************************************************
117 7404 : SUBROUTINE rel_c_read_parameters(rel_control, dft_section)
118 :
119 : TYPE(rel_control_type), INTENT(INOUT) :: rel_control
120 : TYPE(section_vals_type), POINTER :: dft_section
121 :
122 : TYPE(section_vals_type), POINTER :: rel_section
123 :
124 7404 : CPASSERT(ASSOCIATED(dft_section))
125 :
126 7404 : rel_section => section_vals_get_subs_vals(dft_section, "RELATIVISTIC")
127 : CALL section_vals_val_get(rel_section, "method", &
128 7404 : i_val=rel_control%rel_method)
129 : CALL section_vals_val_get(rel_section, "DKH_order", &
130 7404 : i_val=rel_control%rel_DKH_order)
131 : CALL section_vals_val_get(rel_section, "ZORA_TYPE", &
132 7404 : i_val=rel_control%rel_zora_type)
133 : CALL section_vals_val_get(rel_section, "transformation", &
134 7404 : i_val=rel_control%rel_transformation)
135 : CALL section_vals_val_get(rel_section, "z_cutoff", &
136 7404 : i_val=rel_control%rel_z_cutoff)
137 : CALL section_vals_val_get(rel_section, "potential", &
138 7404 : i_val=rel_control%rel_potential)
139 :
140 7404 : END SUBROUTINE rel_c_read_parameters
141 :
142 0 : END MODULE rel_control_types
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