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input_cp2k_external.F
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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 input sections for external [potential, density VXC]
10!> \par History
11!> 10.2005 moved out of input_cp2k [fawzi]
12!> 10.2020 moved out of input_cp2k_dft [JGH]
13!> \author fawzi
14! **************************************************************************************************
15MODULE input_cp2k_external
16 USE bibliography, ONLY: tozer1996,&
17 zhao1994
18 USE input_constants, ONLY: use_coulomb,&
19 use_diff,&
20 use_no
21 USE input_keyword_types, ONLY: keyword_create,&
22 keyword_release,&
23 keyword_type
24 USE input_section_types, ONLY: section_add_keyword,&
25 section_add_subsection,&
26 section_create,&
27 section_release,&
28 section_type
29 USE input_val_types, ONLY: char_t,&
30 lchar_t,&
31 real_t
32 USE kinds, ONLY: dp
33 USE string_utilities, ONLY: s2a
34#include "./base/base_uses.f90"
35
36 IMPLICIT NONE
37 PRIVATE
38
39 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_external'
40
41 PUBLIC :: create_ext_pot_section, create_ext_den_section, create_ext_vxc_section
42
43CONTAINS
44
45! **************************************************************************************************
46!> \brief Creates the section for applying an electrostatic external potential
47!> \param section ...
48!> \date 12.2009
49!> \author teo
50! **************************************************************************************************
51 SUBROUTINE create_ext_pot_section(section)
52 TYPE(section_type), POINTER :: section
53
54 TYPE(keyword_type), POINTER :: keyword
55 TYPE(section_type), POINTER :: subsection
56
57 cpassert(.NOT. ASSOCIATED(section))
58 CALL section_create(section, __location__, name="EXTERNAL_POTENTIAL", &
59 description="Section controlling the presence of an electrostatic "// &
60 "external potential dependent on the atomic positions (X,Y,Z). "// &
61 "As the external potential is currently applied via a grid, "// &
62 "it only works with DFT based methods (GPW/GAPW) that already use "// &
63 "a grid based approach to solve the Poisson equation.", &
64 n_keywords=7, n_subsections=0, repeats=.false.)
65 NULLIFY (keyword, subsection)
66
67 CALL keyword_create(keyword, __location__, name="FUNCTION", &
68 description="Specifies the functional form in mathematical notation. Variables must be the atomic "// &
69 "coordinates (X,Y,Z) of the grid.", usage="FUNCTION X^2+Y^2+Z^2+LOG(ABS(X+Y))", &
70 type_of_var=lchar_t, n_var=1)
71 CALL section_add_keyword(section, keyword)
72 CALL keyword_release(keyword)
73
74 CALL keyword_create(keyword, __location__, name="PARAMETERS", &
75 description="Defines the parameters of the functional form", &
76 usage="PARAMETERS a b D", type_of_var=char_t, &
77 n_var=-1, repeats=.true.)
78 CALL section_add_keyword(section, keyword)
79 CALL keyword_release(keyword)
80
81 CALL keyword_create(keyword, __location__, name="VALUES", &
82 description="Defines the values of parameter of the functional form", &
83 usage="VALUES ", type_of_var=real_t, &
84 n_var=-1, repeats=.true., unit_str="internal_cp2k")
85 CALL section_add_keyword(section, keyword)
86 CALL keyword_release(keyword)
87
88 CALL keyword_create(keyword, __location__, name="UNITS", &
89 description="Optionally, allows to define valid CP2K unit strings for each parameter value. "// &
90 "It is assumed that the corresponding parameter value is specified in this unit.", &
91 usage="UNITS angstrom eV*angstrom^-1 angstrom^1 K", type_of_var=char_t, &
92 n_var=-1, repeats=.true.)
93 CALL section_add_keyword(section, keyword)
94 CALL keyword_release(keyword)
95
96 CALL keyword_create(keyword, __location__, name="STATIC", &
97 description="Specifies the external potential as STATIC or time dependent. At the moment "// &
98 "only static potentials are implemented.", &
99 usage="STATIC T", default_l_val=.true., lone_keyword_l_val=.true.)
100 CALL section_add_keyword(section, keyword)
101 CALL keyword_release(keyword)
102
103 CALL keyword_create(keyword, __location__, name="DX", &
104 description="Parameter used for computing the derivative with the Ridders' method.", &
105 usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
106 CALL section_add_keyword(section, keyword)
107 CALL keyword_release(keyword)
108
109 CALL keyword_create(keyword, __location__, name="ERROR_LIMIT", &
110 description="Checks that the error in computing the derivative is not larger than "// &
111 "the value set; in case error is larger a warning message is printed.", &
112 usage="ERROR_LIMIT <REAL>", default_r_val=1.0e-12_dp)
113 CALL section_add_keyword(section, keyword)
114 CALL keyword_release(keyword)
115
116 !keyword for reading the external potential from cube file
117 CALL keyword_create(keyword, __location__, name="READ_FROM_CUBE", &
118 description="Switch for reading the external potential from file pot.cube. The values "// &
119 "of the potential must be on the grid points of the realspace grid.", &
120 usage="READ_FROM_CUBE T", default_l_val=.false., lone_keyword_l_val=.true.)
121 CALL section_add_keyword(section, keyword)
122 CALL keyword_release(keyword)
123
124 !keyword for scaling the external potential that is read from file by a constant factor
125 CALL keyword_create(keyword, __location__, name="SCALING_FACTOR", &
126 description="A factor for scaling the the external potential that is read from file. "// &
127 "The value of the potential at each grid point is multiplied by this factor.", &
128 usage="SCALING_FACTOR <REAL>", default_r_val=1.0_dp)
129 CALL section_add_keyword(section, keyword)
130 CALL keyword_release(keyword)
131
132 CALL create_maxwell_section(subsection)
133 CALL section_add_subsection(section, subsection)
134 CALL section_release(subsection)
135
136 END SUBROUTINE create_ext_pot_section
137
138! **************************************************************************************************
139!> \brief Creates the section for applying an electrostatic external potential
140!> \param section ...
141!> \date 12.2009
142!> \author teo
143! **************************************************************************************************
144 SUBROUTINE create_maxwell_section(section)
145 TYPE(section_type), POINTER :: section
146
147 TYPE(keyword_type), POINTER :: keyword
148
149 cpassert(.NOT. ASSOCIATED(section))
150 CALL section_create(section, __location__, name="MAXWELL", &
151 description="Section controlling the calculation of an electrostatic "// &
152 "external potential calculated from Maxwell equations. ", &
153 n_keywords=1, n_subsections=0, repeats=.false.)
154 NULLIFY (keyword)
155
156 CALL keyword_create(keyword, __location__, name="TEST_LOGICAL", &
157 description="Test for logical value", &
158 usage="TEST_LOGICAL T", default_l_val=.false., lone_keyword_l_val=.true.)
159 CALL section_add_keyword(section, keyword)
160 CALL keyword_release(keyword)
161
162 CALL keyword_create(keyword, __location__, name="TEST_REAL", &
163 description="TEST for Real", &
164 usage="TEST_REAL <REAL>", default_r_val=1.0_dp)
165 CALL section_add_keyword(section, keyword)
166 CALL keyword_release(keyword)
167
168 CALL keyword_create(keyword, __location__, name="TEST_INTEGER", &
169 description="TEST for Int", &
170 usage="TEST_INTEGER <INT>", default_i_val=0)
171 CALL section_add_keyword(section, keyword)
172 CALL keyword_release(keyword)
173
174 END SUBROUTINE create_maxwell_section
175
176! **************************************************************************************************
177!> \brief ZMP Creates the section for reading user supplied external density
178!> \param section ...
179!> \date 03.2011
180!> \author D. Varsano [daniele.varsano@nano.cnr.it]
181! **************************************************************************************************
182 SUBROUTINE create_ext_den_section(section)
183 TYPE(section_type), POINTER :: section
184
185 TYPE(keyword_type), POINTER :: keyword
186
187 cpassert(.NOT. ASSOCIATED(section))
188 CALL section_create(section, __location__, name="EXTERNAL_DENSITY", &
189 description="Section for the use of the ZMP technique on external densities.", &
190 n_keywords=4, n_subsections=0, repeats=.false., &
191 citations=(/zhao1994, tozer1996/))
192 NULLIFY (keyword)
193
194 CALL keyword_create(keyword, __location__, name="FILE_DENSITY", &
195 description="Specifies the filename containing the target density in *.cube format. "// &
196 "In the MGRID section it must be imposed NGRID 1, as it works with only "// &
197 "one grid. The number of points in each direction, and the spacing must "// &
198 "be previously defined choosing the plane waves cut-off in section MGRID "// &
199 "keyword CUTOFF, and the cube dimension in section SUBSYS / CELL / keyword ABC", &
200 usage="FILE_DENSITY <FILENAME>", &
201 type_of_var=char_t, default_c_val="RHO_O.dat", n_var=-1)
202 CALL section_add_keyword(section, keyword)
203 CALL keyword_release(keyword)
204
205 CALL keyword_create(keyword, __location__, name="LAMBDA", &
206 description="Lagrange multiplier defined in the constraint ZMP method. When starting, use "// &
207 "small values when starting from scratch (around 5,10). Then gradually increase "// &
208 "the values depending, restarting from the previous calculation with the smaller "// &
209 "value. To choose the progressive values of LAMBDA look at the convergence of the "// &
210 "eigenvalues.", &
211 usage="LAMBDA <REAL>", default_r_val=10.0_dp)
212 CALL section_add_keyword(section, keyword)
213 CALL keyword_release(keyword)
214
215 CALL keyword_create(keyword, __location__, name="ZMP_CONSTRAINT", &
216 description="Specify which kind of constraint to solve the ZMP equation. The COULOMB default "// &
217 "option is more stable.", &
218 usage="ZMP_CONSTRAINT <CHAR>", &
219 enum_c_vals=s2a("COULOMB", "DIFF", "NONE"), &
220 enum_i_vals=(/use_coulomb, use_diff, use_no/), &
221 enum_desc=s2a("Coulomb constraint, integral of [rho_0(r)-rho(r)]/|r-r'|", &
222 "Simple constraint, [rho_0(r)-rho(r)]", &
223 "No constrain imposed"), &
224 default_i_val=use_coulomb)
225 CALL section_add_keyword(section, keyword)
226 CALL keyword_release(keyword)
227
228 CALL keyword_create(keyword, __location__, name="FERMI_AMALDI", &
229 description="Add the Fermi-Amaldi contribution to the Hartree potential. "// &
230 "It leads to a more stable convergence.", &
231 usage="FERMI_AMALDI <LOGICAL>", &
232 repeats=.false., &
233 n_var=1, &
234 default_l_val=.true., lone_keyword_l_val=.true.)
235 CALL section_add_keyword(section, keyword)
236 CALL keyword_release(keyword)
237
238 END SUBROUTINE create_ext_den_section
239
240! **************************************************************************************************
241!> \brief ZMP Creates the section for creating the external v_xc
242!> \param section ...
243!> \date 03.2011
244!> \author D. Varsano [daniele.varsano@nano.cnr.it]
245! **************************************************************************************************
246 SUBROUTINE create_ext_vxc_section(section)
247 TYPE(section_type), POINTER :: section
248
249 TYPE(keyword_type), POINTER :: keyword
250
251 cpassert(.NOT. ASSOCIATED(section))
252 CALL section_create(section, __location__, name="EXTERNAL_VXC", &
253 description="SCF convergence with external v_xc calculated through previous ZMP "// &
254 "calculation", &
255 n_keywords=1, n_subsections=0, repeats=.false.)
256 NULLIFY (keyword)
257
258 CALL keyword_create(keyword, __location__, name="FILE_VXC", &
259 description="The *.cube filename containing the v_xc potential. This works only "// &
260 "with NGRID 1 imposed in the MGRID section. The number of points in each "// &
261 "direction, and the spacing must equal to those previously used in the ZMP "// &
262 "calculation and defined through the plane wave cut-off and the cube dimension "// &
263 "respectively set in section MGRID / keyword CUTOFF, and in section SUBSYS / "// &
264 "CELL / keyword ABC", &
265 usage="FILE_VXC <FILENAME>", &
266 type_of_var=char_t, default_c_val="VXC_O.dat", n_var=-1)
267 CALL section_add_keyword(section, keyword)
268 CALL keyword_release(keyword)
269 END SUBROUTINE create_ext_vxc_section
270
271END MODULE input_cp2k_external
string_utilities::s2a
Definition string_utilities.F:49
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition bibliography.F:21
bibliography::zhao1994
integer, save, public zhao1994
Definition bibliography.F:36
bibliography::tozer1996
integer, save, public tozer1996
Definition bibliography.F:36
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::use_coulomb
integer, parameter, public use_coulomb
Definition input_constants.F:984
input_constants::use_diff
integer, parameter, public use_diff
Definition input_constants.F:984
input_constants::use_no
integer, parameter, public use_no
Definition input_constants.F:984
input_cp2k_external
function that build the input sections for external [potential, density VXC]
Definition input_cp2k_external.F:15
input_cp2k_external::create_ext_pot_section
subroutine, public create_ext_pot_section(section)
Creates the section for applying an electrostatic external potential.
Definition input_cp2k_external.F:52
input_cp2k_external::create_ext_vxc_section
subroutine, public create_ext_vxc_section(section)
ZMP Creates the section for creating the external v_xc.
Definition input_cp2k_external.F:247
input_cp2k_external::create_ext_den_section
subroutine, public create_ext_den_section(section)
ZMP Creates the section for reading user supplied external density.
Definition input_cp2k_external.F:183
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:439
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, deprecation_notice)
creates a list of keywords
Definition input_section_types.F:158
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:511
input_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition input_section_types.F:567
input_section_types::section_release
recursive subroutine, public section_release(section)
releases the given keyword list (see doc/ReferenceCounting.html)
Definition input_section_types.F:238
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::lchar_t
integer, parameter, public lchar_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
string_utilities
Utilities for string manipulations.
Definition string_utilities.F:16
input_keyword_types::keyword_type
represent a keyword in the input
Definition input_keyword_types.F:88
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102