Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 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 : ! **************************************************************************************************
15 : MODULE 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 :
43 : CONTAINS
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 10278 : 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 10278 : 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 10278 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
65 10278 : 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 10278 : type_of_var=lchar_t, n_var=1)
71 10278 : CALL section_add_keyword(section, keyword)
72 10278 : 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 10278 : n_var=-1, repeats=.TRUE.)
78 10278 : CALL section_add_keyword(section, keyword)
79 10278 : 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 10278 : n_var=-1, repeats=.TRUE., unit_str="internal_cp2k")
85 10278 : CALL section_add_keyword(section, keyword)
86 10278 : 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 10278 : n_var=-1, repeats=.TRUE.)
93 10278 : CALL section_add_keyword(section, keyword)
94 10278 : 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 10278 : usage="STATIC T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
100 10278 : CALL section_add_keyword(section, keyword)
101 10278 : 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 10278 : usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
106 10278 : CALL section_add_keyword(section, keyword)
107 10278 : 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 10278 : usage="ERROR_LIMIT <REAL>", default_r_val=1.0E-12_dp)
113 10278 : CALL section_add_keyword(section, keyword)
114 10278 : 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 : "Whitespace-separated cube values are accepted. If adjacent values are written "// &
121 : "without whitespace, each value must occupy a 13-character E13.5 field, as in "// &
122 : "CP2K-generated cube files.", &
123 10278 : usage="READ_FROM_CUBE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
124 10278 : CALL section_add_keyword(section, keyword)
125 10278 : CALL keyword_release(keyword)
126 :
127 : !keyword for scaling the external potential that is read from file by a constant factor
128 : CALL keyword_create(keyword, __LOCATION__, name="SCALING_FACTOR", &
129 : description="A factor for scaling the the external potential that is read from file. "// &
130 : "The value of the potential at each grid point is multiplied by this factor.", &
131 10278 : usage="SCALING_FACTOR <REAL>", default_r_val=1.0_dp)
132 10278 : CALL section_add_keyword(section, keyword)
133 10278 : CALL keyword_release(keyword)
134 :
135 10278 : CALL create_maxwell_section(subsection)
136 10278 : CALL section_add_subsection(section, subsection)
137 10278 : CALL section_release(subsection)
138 :
139 10278 : END SUBROUTINE create_ext_pot_section
140 :
141 : ! **************************************************************************************************
142 : !> \brief Creates the section for applying an electrostatic external potential
143 : !> \param section ...
144 : !> \date 12.2009
145 : !> \author teo
146 : ! **************************************************************************************************
147 10278 : SUBROUTINE create_maxwell_section(section)
148 : TYPE(section_type), POINTER :: section
149 :
150 : TYPE(keyword_type), POINTER :: keyword
151 :
152 10278 : CPASSERT(.NOT. ASSOCIATED(section))
153 : CALL section_create(section, __LOCATION__, name="MAXWELL", &
154 : description="Section controlling the calculation of an electrostatic "// &
155 : "external potential calculated from Maxwell equations. ", &
156 10278 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
157 10278 : NULLIFY (keyword)
158 :
159 : CALL keyword_create(keyword, __LOCATION__, name="TEST_LOGICAL", &
160 : description="Test for logical value", &
161 10278 : usage="TEST_LOGICAL T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
162 10278 : CALL section_add_keyword(section, keyword)
163 10278 : CALL keyword_release(keyword)
164 :
165 : CALL keyword_create(keyword, __LOCATION__, name="TEST_REAL", &
166 : description="TEST for Real", &
167 10278 : usage="TEST_REAL <REAL>", default_r_val=1.0_dp)
168 10278 : CALL section_add_keyword(section, keyword)
169 10278 : CALL keyword_release(keyword)
170 :
171 : CALL keyword_create(keyword, __LOCATION__, name="TEST_INTEGER", &
172 : description="TEST for Int", &
173 10278 : usage="TEST_INTEGER <INT>", default_i_val=0)
174 10278 : CALL section_add_keyword(section, keyword)
175 10278 : CALL keyword_release(keyword)
176 :
177 10278 : END SUBROUTINE create_maxwell_section
178 :
179 : ! **************************************************************************************************
180 : !> \brief ZMP Creates the section for reading user supplied external density
181 : !> \param section ...
182 : !> \date 03.2011
183 : !> \author D. Varsano [daniele.varsano@nano.cnr.it]
184 : ! **************************************************************************************************
185 10278 : SUBROUTINE create_ext_den_section(section)
186 : TYPE(section_type), POINTER :: section
187 :
188 : TYPE(keyword_type), POINTER :: keyword
189 :
190 10278 : CPASSERT(.NOT. ASSOCIATED(section))
191 : CALL section_create(section, __LOCATION__, name="EXTERNAL_DENSITY", &
192 : description="Section for the use of the ZMP technique on external densities.", &
193 : n_keywords=4, n_subsections=0, repeats=.FALSE., &
194 30834 : citations=[Zhao1994, Tozer1996])
195 10278 : NULLIFY (keyword)
196 :
197 : CALL keyword_create(keyword, __LOCATION__, name="FILE_DENSITY", &
198 : description="Specifies the filename containing the target density in *.cube format. "// &
199 : "In the MGRID section it must be imposed NGRID 1, as it works with only "// &
200 : "one grid. The number of points in each direction, and the spacing must "// &
201 : "be previously defined choosing the plane waves cut-off in section MGRID "// &
202 : "keyword CUTOFF, and the cube dimension in section SUBSYS / CELL / keyword ABC", &
203 : usage="FILE_DENSITY <FILENAME>", &
204 10278 : type_of_var=char_t, default_c_val="RHO_O.dat", n_var=-1)
205 10278 : CALL section_add_keyword(section, keyword)
206 10278 : CALL keyword_release(keyword)
207 :
208 : CALL keyword_create(keyword, __LOCATION__, name="LAMBDA", &
209 : description="Lagrange multiplier defined in the constraint ZMP method. When starting, use "// &
210 : "small values when starting from scratch (around 5,10). Then gradually increase "// &
211 : "the values depending, restarting from the previous calculation with the smaller "// &
212 : "value. To choose the progressive values of LAMBDA look at the convergence of the "// &
213 : "eigenvalues.", &
214 10278 : usage="LAMBDA <REAL>", default_r_val=10.0_dp)
215 10278 : CALL section_add_keyword(section, keyword)
216 10278 : CALL keyword_release(keyword)
217 :
218 : CALL keyword_create(keyword, __LOCATION__, name="ZMP_CONSTRAINT", &
219 : description="Specify which kind of constraint to solve the ZMP equation. The COULOMB default "// &
220 : "option is more stable.", &
221 : usage="ZMP_CONSTRAINT <CHAR>", &
222 : enum_c_vals=s2a("COULOMB", "DIFF", "NONE"), &
223 : enum_i_vals=[use_coulomb, use_diff, use_no], &
224 : enum_desc=s2a("Coulomb constraint, integral of [rho_0(r)-rho(r)]/|r-r'|", &
225 : "Simple constraint, [rho_0(r)-rho(r)]", &
226 : "No constrain imposed"), &
227 10278 : default_i_val=use_coulomb)
228 10278 : CALL section_add_keyword(section, keyword)
229 10278 : CALL keyword_release(keyword)
230 :
231 : CALL keyword_create(keyword, __LOCATION__, name="FERMI_AMALDI", &
232 : description="Add the Fermi-Amaldi contribution to the Hartree potential. "// &
233 : "It leads to a more stable convergence.", &
234 : usage="FERMI_AMALDI <LOGICAL>", &
235 : repeats=.FALSE., &
236 : n_var=1, &
237 10278 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
238 10278 : CALL section_add_keyword(section, keyword)
239 10278 : CALL keyword_release(keyword)
240 :
241 10278 : END SUBROUTINE create_ext_den_section
242 :
243 : ! **************************************************************************************************
244 : !> \brief ZMP Creates the section for creating the external v_xc
245 : !> \param section ...
246 : !> \date 03.2011
247 : !> \author D. Varsano [daniele.varsano@nano.cnr.it]
248 : ! **************************************************************************************************
249 10278 : SUBROUTINE create_ext_vxc_section(section)
250 : TYPE(section_type), POINTER :: section
251 :
252 : TYPE(keyword_type), POINTER :: keyword
253 :
254 10278 : CPASSERT(.NOT. ASSOCIATED(section))
255 : CALL section_create(section, __LOCATION__, name="EXTERNAL_VXC", &
256 : description="SCF convergence with external v_xc calculated through previous ZMP "// &
257 : "calculation", &
258 10278 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
259 10278 : NULLIFY (keyword)
260 :
261 : CALL keyword_create(keyword, __LOCATION__, name="FILE_VXC", &
262 : description="The *.cube filename containing the v_xc potential. This works only "// &
263 : "with NGRID 1 imposed in the MGRID section. The number of points in each "// &
264 : "direction, and the spacing must equal to those previously used in the ZMP "// &
265 : "calculation and defined through the plane wave cut-off and the cube dimension "// &
266 : "respectively set in section MGRID / keyword CUTOFF, and in section SUBSYS / "// &
267 : "CELL / keyword ABC", &
268 : usage="FILE_VXC <FILENAME>", &
269 10278 : type_of_var=char_t, default_c_val="VXC_O.dat", n_var=-1)
270 10278 : CALL section_add_keyword(section, keyword)
271 10278 : CALL keyword_release(keyword)
272 10278 : END SUBROUTINE create_ext_vxc_section
273 :
274 : END MODULE input_cp2k_external
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