(git:34ef472)
input_cp2k_barostats.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 !> \par History
10 !> 10.2005 split input_cp2k into smaller modules [fawzi]
11 !> \author teo & fawzi
12 ! **************************************************************************************************
13 MODULE input_cp2k_barostats
14  USE barostat_types, ONLY: do_clv_x,&
15  do_clv_xy,&
16  do_clv_xyz,&
17  do_clv_xz,&
18  do_clv_y,&
19  do_clv_yz,&
20  do_clv_z
21  USE cp_output_handling, ONLY: cp_print_key_section_create,&
22  high_print_level
23  USE cp_units, ONLY: cp_unit_to_cp2k
24  USE input_cp2k_thermostats, ONLY: create_mass_section,&
25  create_thermostat_section,&
26  create_velocity_section
27  USE input_keyword_types, ONLY: keyword_create,&
28  keyword_release,&
29  keyword_type
30  USE input_section_types, ONLY: section_add_keyword,&
31  section_add_subsection,&
32  section_create,&
33  section_release,&
34  section_type
35  USE input_val_types, ONLY: real_t
36  USE kinds, ONLY: dp
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_barostats'
45 
46  PUBLIC :: create_barostat_section
47 
48 !***
49 CONTAINS
50 
51 ! **************************************************************************************************
52 !> \brief ...
53 !> \param section will contain the coeff section
54 !> \author teo
55 ! **************************************************************************************************
56  SUBROUTINE create_barostat_section(section)
57  TYPE(section_type), POINTER :: section
58 
59  TYPE(keyword_type), POINTER :: keyword
60  TYPE(section_type), POINTER :: subsection, thermo_section
61 
62  cpassert(.NOT. ASSOCIATED(section))
63  CALL section_create(section, __location__, name="barostat", &
64  description="Parameters of barostat.", &
65  n_keywords=1, n_subsections=0, repeats=.false.)
66 
67  NULLIFY (keyword, subsection, thermo_section)
68  CALL keyword_create(keyword, __location__, name="PRESSURE", &
69  description="Initial pressure", &
70  usage="PRESSURE real", &
71  default_r_val=0._dp, unit_str='bar')
72  CALL section_add_keyword(section, keyword)
73  CALL keyword_release(keyword)
74 
75  CALL keyword_create(keyword, __location__, name="TIMECON", &
76  description="Barostat time constant", &
77  usage="TIMECON real", &
78  default_r_val=cp_unit_to_cp2k(1000.0_dp, "fs"), &
79  unit_str='fs')
80  CALL section_add_keyword(section, keyword)
81  CALL keyword_release(keyword)
82 
83  CALL keyword_create(keyword, __location__, name="TEMPERATURE", &
84  description="Barostat initial temperature. If not set, the ensemble temperature is used instead.", &
85  usage="TEMPERATURE real", type_of_var=real_t, &
86  unit_str='K')
87  CALL section_add_keyword(section, keyword)
88  CALL keyword_release(keyword)
89 
90  CALL keyword_create(keyword, __location__, name="TEMP_TOL", &
91  description="Maximum oscillation of the Barostat temperature imposed by rescaling.", &
92  usage="TEMP_TOL real", default_r_val=0._dp, &
93  unit_str='K')
94  CALL section_add_keyword(section, keyword)
95  CALL keyword_release(keyword)
96 
97  CALL keyword_create(keyword, __location__, name="VIRIAL", &
98  description="For NPT_F only: allows the screening of one or more components of the virial in order"// &
99  " to relax the cell only along specific cartesian axis", &
100  usage="VIRIAL (XYZ | X | Y | Z | XY| XZ | YZ)", &
101  enum_c_vals=s2a("XYZ", "X", "Y", "Z", "XY", "XZ", "YZ"), &
102  enum_i_vals=(/do_clv_xyz, do_clv_x, do_clv_y, do_clv_z, do_clv_xy, do_clv_xz, do_clv_yz/), &
103  default_i_val=do_clv_xyz)
104  CALL section_add_keyword(section, keyword)
105  CALL keyword_release(keyword)
106 
107  CALL create_velocity_section(subsection, "BAROSTAT")
108  CALL section_add_subsection(section, subsection)
109  CALL section_release(subsection)
110 
111  CALL create_mass_section(subsection, "BAROSTAT")
112  CALL section_add_subsection(section, subsection)
113  CALL section_release(subsection)
114 
115  CALL create_thermostat_section(thermo_section, coupled_thermostat=.true.)
116  CALL section_add_subsection(section, thermo_section)
117  CALL section_release(thermo_section)
118 
119  CALL create_print_section(subsection)
120  CALL section_add_subsection(section, subsection)
121  CALL section_release(subsection)
122 
123  END SUBROUTINE create_barostat_section
124 
125 ! **************************************************************************************************
126 !> \brief Creates print section for barostat section
127 !> \param section ...
128 !> \author teo [tlaino] - University of Zurich - 02.2008
129 ! **************************************************************************************************
130  SUBROUTINE create_print_section(section)
131  TYPE(section_type), POINTER :: section
132 
133  TYPE(section_type), POINTER :: print_key
134 
135  cpassert(.NOT. ASSOCIATED(section))
136  NULLIFY (print_key)
137  CALL section_create(section, __location__, name="PRINT", &
138  description="Collects all print_keys for barostat", &
139  n_keywords=1, n_subsections=0, repeats=.false.)
140 
141  CALL cp_print_key_section_create(print_key, __location__, "ENERGY", &
142  description="Controls the output of kinetic energy, and potential energy "// &
143  "of the defined barostat.", print_level=high_print_level, common_iter_levels=1, &
144  filename="")
145  CALL section_add_subsection(section, print_key)
146  CALL section_release(print_key)
147  END SUBROUTINE create_print_section
148 
149 END MODULE input_cp2k_barostats
barostat_types
Barostat structure: module containing barostat available for MD.
Definition: barostat_types.F:12
barostat_types::do_clv_y
integer, parameter, public do_clv_y
Definition: barostat_types.F:36
barostat_types::do_clv_xyz
integer, parameter, public do_clv_xyz
Definition: barostat_types.F:36
barostat_types::do_clv_yz
integer, parameter, public do_clv_yz
Definition: barostat_types.F:36
barostat_types::do_clv_xy
integer, parameter, public do_clv_xy
Definition: barostat_types.F:36
barostat_types::do_clv_z
integer, parameter, public do_clv_z
Definition: barostat_types.F:36
barostat_types::do_clv_xz
integer, parameter, public do_clv_xz
Definition: barostat_types.F:36
barostat_types::do_clv_x
integer, parameter, public do_clv_x
Definition: barostat_types.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::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
cp_units
unit conversion facility
Definition: cp_units.F:30
cp_units::cp_unit_to_cp2k
real(kind=dp) function, public cp_unit_to_cp2k(value, unit_str, defaults, power)
converts to the internal cp2k units to the given unit
Definition: cp_units.F:1150
input_cp2k_barostats
Definition: input_cp2k_barostats.F:13
input_cp2k_barostats::create_barostat_section
subroutine, public create_barostat_section(section)
...
Definition: input_cp2k_barostats.F:57
input_cp2k_thermostats
Definition: input_cp2k_thermostats.F:13
input_cp2k_thermostats::create_mass_section
subroutine, public create_mass_section(section, name)
Creates the mass section.
Definition: input_cp2k_thermostats.F:733
input_cp2k_thermostats::create_thermostat_section
subroutine, public create_thermostat_section(section, coupled_thermostat)
Specifies parameter for thermostat for constant temperature ensembles.
Definition: input_cp2k_thermostats.F:214
input_cp2k_thermostats::create_velocity_section
subroutine, public create_velocity_section(section, name)
Creates the velocity section.
Definition: input_cp2k_thermostats.F:759
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
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