(git:34ef472)
rel_control_types.F
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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 ! **************************************************************************************************
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
57  INTEGER :: rel_DKH_order
58  INTEGER :: rel_ZORA_type
59  INTEGER :: rel_transformation
60  INTEGER :: rel_z_cutoff
61  INTEGER :: rel_potential
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  SUBROUTINE rel_c_create(rel_control)
75 
76  TYPE(rel_control_type), INTENT(OUT) :: rel_control
77 
78  ! Load the default values
79 
80  rel_control%rel_method = rel_none
81  rel_control%rel_DKH_order = 2
82  rel_control%rel_ZORA_type = rel_zora_full
83  rel_control%rel_transformation = rel_trans_full
84  rel_control%rel_z_cutoff = 1
85  rel_control%rel_potential = rel_pot_full
86 
87  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  SUBROUTINE rel_c_release(rel_control)
100 
101  TYPE(rel_control_type), INTENT(IN) :: rel_control
102 
103  mark_used(rel_control)
104 
105  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  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  cpassert(ASSOCIATED(dft_section))
125 
126  rel_section => section_vals_get_subs_vals(dft_section, "RELATIVISTIC")
127  CALL section_vals_val_get(rel_section, "method", &
128  i_val=rel_control%rel_method)
129  CALL section_vals_val_get(rel_section, "DKH_order", &
130  i_val=rel_control%rel_DKH_order)
131  CALL section_vals_val_get(rel_section, "ZORA_TYPE", &
132  i_val=rel_control%rel_zora_type)
133  CALL section_vals_val_get(rel_section, "transformation", &
134  i_val=rel_control%rel_transformation)
135  CALL section_vals_val_get(rel_section, "z_cutoff", &
136  i_val=rel_control%rel_z_cutoff)
137  CALL section_vals_val_get(rel_section, "potential", &
138  i_val=rel_control%rel_potential)
139 
140  END SUBROUTINE rel_c_read_parameters
141 
142 END MODULE rel_control_types
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition: input_constants.F:17
input_constants::rel_zora_full
integer, parameter, public rel_zora_full
Definition: input_constants.F:606
input_constants::rel_pot_full
integer, parameter, public rel_pot_full
Definition: input_constants.F:612
input_constants::rel_trans_full
integer, parameter, public rel_trans_full
Definition: input_constants.F:609
input_constants::rel_none
integer, parameter, public rel_none
Definition: input_constants.F:603
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition: input_section_types.F:724
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition: input_section_types.F:1040
rel_control_types
parameters that control a relativistic calculation
Definition: rel_control_types.F:15
rel_control_types::rel_c_create
subroutine, public rel_c_create(rel_control)
allocates and initializes an rel control object with the default values
Definition: rel_control_types.F:75
rel_control_types::rel_c_read_parameters
subroutine, public rel_c_read_parameters(rel_control, dft_section)
reads the parameters of the relativistic section into the given rel_control
Definition: rel_control_types.F:118
rel_control_types::rel_c_release
subroutine, public rel_c_release(rel_control)
releases the given rel_control (see cp2k/doc/ReferenceCounting.html)
Definition: rel_control_types.F:100