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input_cp2k_eip.F
Go to the documentation of this file.
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 Creates the EIP section of the input
10!> \par History
11!> 03.2006 created
12!> \author Thomas D. Kuehne (tkuehne@cp2k.org)
13! **************************************************************************************************
14MODULE input_cp2k_eip
15 USE bibliography, ONLY: bazant1996,&
16 bazant1997,&
17 goedecker2002,&
18 lenosky2000,&
19 stillinger1985,&
20 tersoff1988
21 USE cp_output_handling, ONLY: cp_print_key_section_create,&
22 high_print_level,&
23 medium_print_level
24 USE input_constants, ONLY: use_bazant_eip,&
25 use_lenosky_eip,&
26 use_stillinger_weber_eip,&
27 use_tersoff_eip
28 USE input_keyword_types, ONLY: keyword_create,&
29 keyword_release,&
30 keyword_type
31 USE input_section_types, ONLY: section_add_keyword,&
32 section_add_subsection,&
33 section_create,&
34 section_release,&
35 section_type
36 USE input_val_types, ONLY: enum_t
37 USE string_utilities, ONLY: s2a
38#include "./base/base_uses.f90"
39
40 IMPLICIT NONE
41 PRIVATE
42
43 LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .true.
44 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_eip'
45
46 PUBLIC :: create_eip_section
47
48CONTAINS
49
50! **************************************************************************************************
51!> \brief Create the input section for EIP
52!> \param section the section to create
53!> \par History
54!> 03.2006 created
55!> \author Thomas D. Kuehne (tkuehne@cp2k.org)
56! **************************************************************************************************
57 SUBROUTINE create_eip_section(section)
58 TYPE(section_type), POINTER :: section
59
60 TYPE(keyword_type), POINTER :: keyword
61 TYPE(section_type), POINTER :: subsection
62
63! ------------------------------------------------------------------------
64
65 cpassert(.NOT. ASSOCIATED(section))
66 CALL section_create(section, __location__, name="EIP", &
67 description="This section contains all information to run an "// &
68 "Empirical Interatomic Potential (EIP) calculation.", &
69 n_keywords=1, n_subsections=1, repeats=.false., &
70 citations=[bazant1996, bazant1997, goedecker2002, lenosky2000, &
71 stillinger1985, tersoff1988])
72
73 NULLIFY (subsection, keyword)
74
75 CALL keyword_create(keyword, __location__, name="EIP_MODEL", &
76 description="Selects the empirical interaction potential model. "// &
77 "EDIP is accepted as an alias of BAZANT and uses the identical "// &
78 "implementation. EIP is currently supported only for a single "// &
79 "MPI rank. BAZANT and LENOSKY retain OpenMP parallelization, "// &
80 "while STILLINGER_WEBER and TERSOFF currently run without "// &
81 "OpenMP parallelization.", &
82 usage="EIP_MODEL BAZANT", type_of_var=enum_t, &
83 n_var=1, repeats=.false., variants=["EIP-MODEL"], &
84 enum_c_vals=s2a("BAZANT", "EDIP", "LENOSKY", &
85 "STILLINGER_WEBER", "TERSOFF"), &
86 enum_i_vals=[use_bazant_eip, use_bazant_eip, use_lenosky_eip, &
87 use_stillinger_weber_eip, use_tersoff_eip], &
88 enum_desc=s2a("Bazant potentials", &
89 "Environment-Dependent Interatomic Potential", &
90 "Lenosky potentials", &
91 "Stillinger-Weber potentials", &
92 "Tersoff potentials"), &
93 default_i_val=use_lenosky_eip)
94 CALL section_add_keyword(section, keyword)
95 CALL keyword_release(keyword)
96
97 CALL create_eip_print_section(subsection)
98 CALL section_add_subsection(section, subsection)
99 CALL section_release(subsection)
100
101 END SUBROUTINE create_eip_section
102
103! **************************************************************************************************
104!> \brief Creates the print section for the eip subsection
105!> \param section the section to create
106!> \par History
107!> 03.2006 created
108!> \author Thomas D. Kuehne (tkuehne@cp2k.org)
109! **************************************************************************************************
110 SUBROUTINE create_eip_print_section(section)
111 TYPE(section_type), POINTER :: section
112
113 TYPE(section_type), POINTER :: print_key
114
115! ------------------------------------------------------------------------
116
117 cpassert(.NOT. ASSOCIATED(section))
118 CALL section_create(section, __location__, name="PRINT", &
119 description="Section of possible print options in EIP code.", &
120 n_keywords=0, n_subsections=6, repeats=.false.)
121
122 NULLIFY (print_key)
123
124 CALL cp_print_key_section_create(print_key, __location__, "ENERGIES", &
125 description="Controls the printing of the EIP energies.", &
126 print_level=medium_print_level, filename="__STD_OUT__")
127 CALL section_add_subsection(section, print_key)
128 CALL section_release(print_key)
129
130 CALL cp_print_key_section_create(print_key, __location__, "ENERGIES_VAR", &
131 description="Controls the printing of the variance of the EIP energies.", &
132 print_level=high_print_level, filename="__STD_OUT__")
133 CALL section_add_subsection(section, print_key)
134 CALL section_release(print_key)
135
136 CALL cp_print_key_section_create(print_key, __location__, "FORCES", &
137 description="Controls the printing of the EIP forces.", &
138 print_level=medium_print_level, filename="__STD_OUT__")
139 CALL section_add_subsection(section, print_key)
140 CALL section_release(print_key)
141
142 CALL cp_print_key_section_create(print_key, __location__, "COORD_AVG", &
143 description="Controls the printing of the average coordination number.", &
144 print_level=high_print_level, filename="__STD_OUT__")
145 CALL section_add_subsection(section, print_key)
146 CALL section_release(print_key)
147
148 CALL cp_print_key_section_create(print_key, __location__, "COORD_VAR", &
149 description="Controls the printing of the variance of the coordination number.", &
150 print_level=high_print_level, filename="__STD_OUT__")
151 CALL section_add_subsection(section, print_key)
152 CALL section_release(print_key)
153
154 CALL cp_print_key_section_create(print_key, __location__, "COUNT", &
155 description="Controls the printing of the number of function calls.", &
156 print_level=high_print_level, filename="__STD_OUT__")
157 CALL section_add_subsection(section, print_key)
158 CALL section_release(print_key)
159
160 END SUBROUTINE create_eip_print_section
161
162END MODULE input_cp2k_eip
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::tersoff1988
integer, save, public tersoff1988
Definition bibliography.F:36
bibliography::bazant1997
integer, save, public bazant1997
Definition bibliography.F:36
bibliography::bazant1996
integer, save, public bazant1996
Definition bibliography.F:36
bibliography::stillinger1985
integer, save, public stillinger1985
Definition bibliography.F:36
bibliography::goedecker2002
integer, save, public goedecker2002
Definition bibliography.F:36
bibliography::lenosky2000
integer, save, public lenosky2000
Definition bibliography.F:36
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::medium_print_level
integer, parameter, public medium_print_level
Definition cp_output_handling.F:73
cp_output_handling::high_print_level
integer, parameter, public high_print_level
Definition cp_output_handling.F:73
cp_output_handling::cp_print_key_section_create
subroutine, public cp_print_key_section_create(print_key_section, location, name, description, print_level, each_iter_names, each_iter_values, add_last, filename, common_iter_levels, citations, unit_str)
creates a print_key section
Definition cp_output_handling.F:174
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_bazant_eip
integer, parameter, public use_bazant_eip
Definition input_constants.F:729
input_constants::use_tersoff_eip
integer, parameter, public use_tersoff_eip
Definition input_constants.F:729
input_constants::use_lenosky_eip
integer, parameter, public use_lenosky_eip
Definition input_constants.F:729
input_constants::use_stillinger_weber_eip
integer, parameter, public use_stillinger_weber_eip
Definition input_constants.F:729
input_cp2k_eip
Creates the EIP section of the input.
Definition input_cp2k_eip.F:14
input_cp2k_eip::create_eip_section
subroutine, public create_eip_section(section)
Create the input section for EIP.
Definition input_cp2k_eip.F:58
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:440
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:156
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::enum_t
integer, parameter, public enum_t
Definition input_val_types.F:41
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:89
input_section_types::section_type
represent a section of the input file
Definition input_section_types.F:102