(git:b195825)
input_cp2k_external.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 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  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="DENSITY_FILE_NAME <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="DX <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 
271 END MODULE input_cp2k_external
bibliography
collects all references to literature in CP2K as new algorithms / method are included from literature...
Definition: bibliography.F:28
bibliography::zhao1994
integer, save, public zhao1994
Definition: bibliography.F:43
bibliography::tozer1996
integer, save, public tozer1996
Definition: bibliography.F:43
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:971
input_constants::use_diff
integer, parameter, public use_diff
Definition: input_constants.F:971
input_constants::use_no
integer, parameter, public use_no
Definition: input_constants.F:971
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: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_section_types::section_add_subsection
subroutine, public section_add_subsection(section, subsection)
adds a subsection to the given section
Definition: input_section_types.F:560
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:231
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