(git:ccc2433)
input_cp2k_kpoints.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 function that build the kpoints section of the input
10 !> \par History
11 !> init [07.2014]
12 !> \author JGH
13 ! **************************************************************************************************
14 MODULE input_cp2k_kpoints
15  USE bibliography, ONLY: macdonald1978,&
16  monkhorst1976
17  USE input_keyword_types, ONLY: keyword_create,&
18  keyword_release,&
19  keyword_type
20  USE input_section_types, ONLY: section_add_keyword,&
21  section_create,&
22  section_type
23  USE input_val_types, ONLY: char_t,&
24  real_t
25  USE kinds, ONLY: default_path_length,&
26  dp
27  USE string_utilities, ONLY: newline,&
28  s2a
29 #include "./base/base_uses.f90"
30 
31  IMPLICIT NONE
32  PRIVATE
33 
34  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_kpoints'
35 
36  INTEGER, PARAMETER :: use_real_wfn = 101, &
37  use_complex_wfn = 100
38 
39  PUBLIC :: create_kpoints_section
40  PUBLIC :: create_kpoint_set_section
41  PUBLIC :: use_real_wfn, use_complex_wfn
42 
43 CONTAINS
44 
45 ! **************************************************************************************************
46 !> \brief Creates the Kpoints section
47 !> SECTION: &kpoint... &end
48 !> SCHEME [None, Gamma, Monkhorst-Pack, MacDonald, General]
49 !> { nx ny nz }
50 !> { nx ny nz sx sy sz }
51 !> KPOINT x1 y1 z1 w1
52 !> SYMMETRY [on, off]
53 !> WAVEFUNCTION [real, complex]
54 !> FULL_GRID [on, off]
55 !> VERBOSE [on, off]
56 !> EPS_GEO value
57 !> PARALLEL_GROUP_SIZE [-1,0,n]
58 !>
59 !> \param section the section to create
60 !> \author JGH
61 ! **************************************************************************************************
62  SUBROUTINE create_kpoints_section(section)
63  TYPE(section_type), POINTER :: section
64 
65  TYPE(keyword_type), POINTER :: keyword
66 
67  cpassert(.NOT. ASSOCIATED(section))
68  CALL section_create(section, __location__, name="KPOINTS", &
69  description="Sets up the kpoints.", &
70  n_keywords=1, n_subsections=0, repeats=.false.)
71 
72  NULLIFY (keyword)
73  CALL keyword_create(keyword, __location__, name="SCHEME", &
74  description="Kpoint scheme to be used. Available options are:"//newline// &
75  "- `NONE`"//newline// &
76  "- `GAMMA`"//newline// &
77  "- `MONKHORST-PACK`"//newline// &
78  "- `MACDONALD`"//newline// &
79  "- `GENERAL`"//newline// &
80  newline// &
81  "For `MONKHORST-PACK` and `MACDONALD` the number of k points in all "// &
82  "3 dimensions has to be supplied along with the keyword. "// &
83  "E.g. `MONKHORST-PACK 12 12 8`", &
84  usage="SCHEME {KPMETHOD} {integer} {integer} ..", &
85  citations=(/monkhorst1976, macdonald1978/), &
86  n_var=-1, type_of_var=char_t)
87  CALL section_add_keyword(section, keyword)
88  CALL keyword_release(keyword)
89 
90  CALL keyword_create(keyword, __location__, name="KPOINT", &
91  description="Specify kpoint coordinates and weight. ", &
92  usage="KPOINT x y z w", repeats=.true., &
93  n_var=4, type_of_var=real_t)
94  CALL section_add_keyword(section, keyword)
95  CALL keyword_release(keyword)
96 
97  CALL keyword_create(keyword, __location__, name="UNITS", &
98  description="Special k-points are defined either in units"// &
99  " of reciprocal lattice vectors or in Cartesian coordinates in uints of 2Pi/len."// &
100  " B_VECTOR: in multiples of the reciprocal lattice vectors (b)."// &
101  " CART_ANGSTROM: In units of 2*Pi/Angstrom."// &
102  " CART_BOHR: In units of 2*Pi/Bohr.", &
103  usage="UNITS <value>", type_of_var=char_t, default_c_val="B_VECTOR")
104  CALL section_add_keyword(section, keyword)
105  CALL keyword_release(keyword)
106 
107  CALL keyword_create(keyword, __location__, name="SYMMETRY", &
108  description="Use symmetry to reduce the number of kpoints.", &
109  usage="SYMMETRY <LOGICAL>", &
110  default_l_val=.false., lone_keyword_l_val=.true.)
111  CALL section_add_keyword(section, keyword)
112  CALL keyword_release(keyword)
113 
114  CALL keyword_create(keyword, __location__, name="FULL_GRID", &
115  description="Use full non-reduced kpoint grid.", &
116  usage="FULL_GRID <LOGICAL>", &
117  default_l_val=.false., lone_keyword_l_val=.true.)
118  CALL section_add_keyword(section, keyword)
119  CALL keyword_release(keyword)
120 
121  CALL keyword_create(keyword, __location__, name="VERBOSE", &
122  description="Verbose output information.", &
123  usage="VERBOSE <LOGICAL>", &
124  default_l_val=.false., lone_keyword_l_val=.true.)
125  CALL section_add_keyword(section, keyword)
126  CALL keyword_release(keyword)
127 
128  CALL keyword_create(keyword, __location__, name="EPS_GEO", &
129  description="Accuracy in symmetry determination.", &
130  usage="EPS_GEO <real>", &
131  default_r_val=1.0e-6_dp)
132  CALL section_add_keyword(section, keyword)
133  CALL keyword_release(keyword)
134 
135  CALL keyword_create(keyword, __location__, name="PARALLEL_GROUP_SIZE", &
136  description="Number of processors to be used for a single kpoint."// &
137  " This number must divide the total number of processes."// &
138  " The number of groups must divide the total number of kpoints."// &
139  " Value=-1 (smallest possible number of processes per group, satisfying the constraints)."// &
140  " Value=0 (all processes)."// &
141  " Value=n (exactly n processes).", &
142  usage="PARALLEL_GROUP_SIZE <integer>", &
143  default_i_val=-1)
144  CALL section_add_keyword(section, keyword)
145  CALL keyword_release(keyword)
146 
147  CALL keyword_create(keyword, __location__, name="WAVEFUNCTIONS", &
148  description="Use real/complex wavefunctions if possible.", &
149  usage="WAVEFUNCTIONS REAL", &
150  default_i_val=use_complex_wfn, &
151  enum_c_vals=s2a("REAL", "COMPLEX"), &
152  enum_desc=s2a("Use real wavefunctions (if possible by kpoints specified).", &
153  "Use complex wavefunctions (default)."), &
154  enum_i_vals=(/use_real_wfn, use_complex_wfn/))
155  CALL section_add_keyword(section, keyword)
156  CALL keyword_release(keyword)
157 
158  END SUBROUTINE create_kpoints_section
159 
160 ! **************************************************************************************************
161 !> \brief ...
162 !> \param section ...
163 !> \param section_name ...
164 !> \author JGH
165 ! **************************************************************************************************
166  SUBROUTINE create_kpoint_set_section(section, section_name)
167  TYPE(section_type), POINTER :: section
168  CHARACTER(LEN=*), OPTIONAL :: section_name
169 
170  CHARACTER(len=default_path_length) :: my_section_name
171  TYPE(keyword_type), POINTER :: keyword
172 
173  IF (PRESENT(section_name)) THEN
174  my_section_name = section_name
175  ELSE
176  my_section_name = "KPOINT_SET"
177  END IF
178 
179  cpassert(.NOT. ASSOCIATED(section))
180  CALL section_create(section, __location__, name=my_section_name, &
181  description="Specifies a k-point line to be calculated.", &
182  n_keywords=0, n_subsections=0, repeats=.true.)
183  ! keywords
184  NULLIFY (keyword)
185  CALL keyword_create(keyword, __location__, name="SPECIAL_POINT", &
186  description="Name and coordinates of a special k-point", &
187  usage="SPECIAL_POINT GAMMA 0.0 0.0 0.0", n_var=-1, type_of_var=char_t, repeats=.true.)
188  CALL section_add_keyword(section, keyword)
189  CALL keyword_release(keyword)
190  !
191  CALL keyword_create(keyword, __location__, name="NPOINTS", &
192  description="Number of k-points along the line.", &
193  default_i_val=0)
194  CALL section_add_keyword(section, keyword)
195  CALL keyword_release(keyword)
196  !
197  CALL keyword_create(keyword, __location__, name="UNITS", &
198  description="Special k-points are defined either in units"// &
199  " of reciprocal lattice vectors or in Cartesian coordinates in uints of 2Pi/len."// &
200  " B_VECTOR: in multiples of the reciprocal lattice vectors (b)."// &
201  " CART_ANGSTROM: In units of 2*Pi/Angstrom."// &
202  " CART_BOHR: In units of 2*Pi/Bohr.", &
203  usage="UNITS <value>", type_of_var=char_t, default_c_val="B_VECTOR")
204  CALL section_add_keyword(section, keyword)
205  CALL keyword_release(keyword)
206 
207  END SUBROUTINE create_kpoint_set_section
208 
209 END MODULE input_cp2k_kpoints
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::monkhorst1976
integer, save, public monkhorst1976
Definition: bibliography.F:43
bibliography::macdonald1978
integer, save, public macdonald1978
Definition: bibliography.F:43
input_cp2k_kpoints
function that build the kpoints section of the input
Definition: input_cp2k_kpoints.F:14
input_cp2k_kpoints::create_kpoints_section
subroutine, public create_kpoints_section(section)
Creates the Kpoints section SECTION: &kpoint... &end SCHEME [None, Gamma, Monkhorst-Pack,...
Definition: input_cp2k_kpoints.F:63
input_cp2k_kpoints::use_real_wfn
integer, parameter, public use_real_wfn
Definition: input_cp2k_kpoints.F:36
input_cp2k_kpoints::create_kpoint_set_section
subroutine, public create_kpoint_set_section(section, section_name)
...
Definition: input_cp2k_kpoints.F:167
input_cp2k_kpoints::use_complex_wfn
integer, parameter, public use_complex_wfn
Definition: input_cp2k_kpoints.F:36
input_keyword_types
represents keywords in an input
Definition: input_keyword_types.F:14
input_keyword_types::keyword_release
subroutine, public keyword_release(keyword)
releases the given keyword (see doc/ReferenceCounting.html)
Definition: input_keyword_types.F:426
input_keyword_types::keyword_create
subroutine, public keyword_create(keyword, location, name, description, usage, type_of_var, n_var, repeats, variants, default_val, default_l_val, default_r_val, default_lc_val, default_c_val, default_i_val, default_l_vals, default_r_vals, default_c_vals, default_i_vals, lone_keyword_val, lone_keyword_l_val, lone_keyword_r_val, lone_keyword_c_val, lone_keyword_i_val, lone_keyword_l_vals, lone_keyword_r_vals, lone_keyword_c_vals, lone_keyword_i_vals, enum_c_vals, enum_i_vals, enum, enum_strict, enum_desc, unit_str, citations, deprecation_notice, removed)
creates a keyword object
Definition: input_keyword_types.F:155
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_create
subroutine, public section_create(section, location, name, description, n_keywords, n_subsections, repeats, citations)
creates a list of keywords
Definition: input_section_types.F:156
input_section_types::section_add_keyword
subroutine, public section_add_keyword(section, keyword)
adds a keyword to the given section
Definition: input_section_types.F:504
input_val_types
a wrapper for basic fortran types.
Definition: input_val_types.F:14
input_val_types::real_t
integer, parameter, public real_t
Definition: input_val_types.F:41
input_val_types::char_t
integer, parameter, public char_t
Definition: input_val_types.F:41
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
kinds::default_path_length
integer, parameter, public default_path_length
Definition: kinds.F:58
string_utilities
Utilities for string manipulations.
Definition: string_utilities.F:16
string_utilities::newline
character(len=1), parameter, public newline
Definition: string_utilities.F:29