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 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 9300 : 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 9300 : 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 9300 : n_keywords=7, n_subsections=0, repeats=.FALSE.)
65 9300 : 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 9300 : type_of_var=lchar_t, n_var=1)
71 9300 : CALL section_add_keyword(section, keyword)
72 9300 : 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 9300 : n_var=-1, repeats=.TRUE.)
78 9300 : CALL section_add_keyword(section, keyword)
79 9300 : 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 9300 : n_var=-1, repeats=.TRUE., unit_str="internal_cp2k")
85 9300 : CALL section_add_keyword(section, keyword)
86 9300 : 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 9300 : n_var=-1, repeats=.TRUE.)
93 9300 : CALL section_add_keyword(section, keyword)
94 9300 : 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 9300 : usage="STATIC T", default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
100 9300 : CALL section_add_keyword(section, keyword)
101 9300 : 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 9300 : usage="DX <REAL>", default_r_val=0.1_dp, unit_str="bohr")
106 9300 : CALL section_add_keyword(section, keyword)
107 9300 : 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 9300 : usage="ERROR_LIMIT <REAL>", default_r_val=1.0E-12_dp)
113 9300 : CALL section_add_keyword(section, keyword)
114 9300 : 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 9300 : usage="READ_FROM_CUBE T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
121 9300 : CALL section_add_keyword(section, keyword)
122 9300 : 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 9300 : usage="SCALING_FACTOR <REAL>", default_r_val=1.0_dp)
129 9300 : CALL section_add_keyword(section, keyword)
130 9300 : CALL keyword_release(keyword)
131 :
132 9300 : CALL create_maxwell_section(subsection)
133 9300 : CALL section_add_subsection(section, subsection)
134 9300 : CALL section_release(subsection)
135 :
136 9300 : 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 9300 : SUBROUTINE create_maxwell_section(section)
145 : TYPE(section_type), POINTER :: section
146 :
147 : TYPE(keyword_type), POINTER :: keyword
148 :
149 9300 : 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 9300 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
154 9300 : NULLIFY (keyword)
155 :
156 : CALL keyword_create(keyword, __LOCATION__, name="TEST_LOGICAL", &
157 : description="Test for logical value", &
158 9300 : usage="TEST_LOGICAL T", default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
159 9300 : CALL section_add_keyword(section, keyword)
160 9300 : CALL keyword_release(keyword)
161 :
162 : CALL keyword_create(keyword, __LOCATION__, name="TEST_REAL", &
163 : description="TEST for Real", &
164 9300 : usage="TEST_REAL <REAL>", default_r_val=1.0_dp)
165 9300 : CALL section_add_keyword(section, keyword)
166 9300 : CALL keyword_release(keyword)
167 :
168 : CALL keyword_create(keyword, __LOCATION__, name="TEST_INTEGER", &
169 : description="TEST for Int", &
170 9300 : usage="TEST_INTEGER <INT>", default_i_val=0)
171 9300 : CALL section_add_keyword(section, keyword)
172 9300 : CALL keyword_release(keyword)
173 :
174 9300 : 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 9300 : SUBROUTINE create_ext_den_section(section)
183 : TYPE(section_type), POINTER :: section
184 :
185 : TYPE(keyword_type), POINTER :: keyword
186 :
187 9300 : 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 27900 : citations=[Zhao1994, Tozer1996])
192 9300 : 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 9300 : type_of_var=char_t, default_c_val="RHO_O.dat", n_var=-1)
202 9300 : CALL section_add_keyword(section, keyword)
203 9300 : 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 9300 : usage="LAMBDA <REAL>", default_r_val=10.0_dp)
212 9300 : CALL section_add_keyword(section, keyword)
213 9300 : 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 9300 : default_i_val=use_coulomb)
225 9300 : CALL section_add_keyword(section, keyword)
226 9300 : 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 9300 : default_l_val=.TRUE., lone_keyword_l_val=.TRUE.)
235 9300 : CALL section_add_keyword(section, keyword)
236 9300 : CALL keyword_release(keyword)
237 :
238 9300 : 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 9300 : SUBROUTINE create_ext_vxc_section(section)
247 : TYPE(section_type), POINTER :: section
248 :
249 : TYPE(keyword_type), POINTER :: keyword
250 :
251 9300 : 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 9300 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
256 9300 : 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 9300 : type_of_var=char_t, default_c_val="VXC_O.dat", n_var=-1)
267 9300 : CALL section_add_keyword(section, keyword)
268 9300 : CALL keyword_release(keyword)
269 9300 : END SUBROUTINE create_ext_vxc_section
270 :
271 : END MODULE input_cp2k_external
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