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 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 9300 : SUBROUTINE create_kpoints_section(section)
63 : TYPE(section_type), POINTER :: section
64 :
65 : TYPE(keyword_type), POINTER :: keyword
66 :
67 9300 : CPASSERT(.NOT. ASSOCIATED(section))
68 : CALL section_create(section, __LOCATION__, name="KPOINTS", &
69 : description="Sets up the kpoints.", &
70 9300 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
71 :
72 9300 : 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` the number of k points in all 3 dimensions has to"// &
82 : " be supplied along with the keyword. For `MACDONALD` also the list of shifts."// &
83 : " E.g. `MONKHORST-PACK 12 12 8`, `MACDONALD 4 4 4 0.25 0.25 0.25`", &
84 : usage="SCHEME {KPMETHOD} {integer} {integer} ..", &
85 : citations=[Monkhorst1976, MacDonald1978], &
86 27900 : n_var=-1, type_of_var=char_t)
87 9300 : CALL section_add_keyword(section, keyword)
88 9300 : 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 9300 : n_var=4, type_of_var=real_t)
94 9300 : CALL section_add_keyword(section, keyword)
95 9300 : 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 9300 : usage="UNITS <value>", type_of_var=char_t, default_c_val="B_VECTOR")
104 9300 : CALL section_add_keyword(section, keyword)
105 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
111 9300 : CALL section_add_keyword(section, keyword)
112 9300 : 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 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
118 9300 : CALL section_add_keyword(section, keyword)
119 9300 : CALL keyword_release(keyword)
120 :
121 : CALL keyword_create(keyword, __LOCATION__, name="VERBOSE", &
122 : description="Verbose output information.", &
123 : usage="VERBOSE <LOGICAL>", &
124 9300 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
125 9300 : CALL section_add_keyword(section, keyword)
126 9300 : 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 9300 : default_r_val=1.0e-6_dp)
132 9300 : CALL section_add_keyword(section, keyword)
133 9300 : 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 9300 : default_i_val=-1)
144 9300 : CALL section_add_keyword(section, keyword)
145 9300 : 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 9300 : enum_i_vals=[use_real_wfn, use_complex_wfn])
155 9300 : CALL section_add_keyword(section, keyword)
156 9300 : CALL keyword_release(keyword)
157 :
158 9300 : END SUBROUTINE create_kpoints_section
159 :
160 : ! **************************************************************************************************
161 : !> \brief ...
162 : !> \param section ...
163 : !> \param section_name ...
164 : !> \author JGH
165 : ! **************************************************************************************************
166 92920 : 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 92920 : IF (PRESENT(section_name)) THEN
174 9284 : my_section_name = section_name
175 : ELSE
176 83636 : my_section_name = "KPOINT_SET"
177 : END IF
178 :
179 92920 : 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 92920 : n_keywords=0, n_subsections=0, repeats=.TRUE.)
183 : ! keywords
184 92920 : NULLIFY (keyword)
185 : CALL keyword_create(keyword, __LOCATION__, name="SPECIAL_POINT", &
186 : description="Name and coordinates of a special k-point", &
187 92920 : usage="SPECIAL_POINT GAMMA 0.0 0.0 0.0", n_var=-1, type_of_var=char_t, repeats=.TRUE.)
188 92920 : CALL section_add_keyword(section, keyword)
189 92920 : CALL keyword_release(keyword)
190 : !
191 : CALL keyword_create(keyword, __LOCATION__, name="NPOINTS", &
192 : description="Number of k-points along the line.", &
193 92920 : default_i_val=0)
194 92920 : CALL section_add_keyword(section, keyword)
195 92920 : 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 92920 : usage="UNITS <value>", type_of_var=char_t, default_c_val="B_VECTOR")
204 92920 : CALL section_add_keyword(section, keyword)
205 92920 : CALL keyword_release(keyword)
206 :
207 92920 : END SUBROUTINE create_kpoint_set_section
208 :
209 : END MODULE input_cp2k_kpoints
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