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cp_symmetry.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 Work with symmetry
10 !> \par History
11 !> \author jgh
12 ! **************************************************************************************************
13 MODULE cp_symmetry
14  USE atomic_kind_types, ONLY: get_atomic_kind
15  USE cell_types, ONLY: cell_type,&
16  real_to_scaled
17  USE cp_log_handling, ONLY: cp_get_default_logger,&
18  cp_logger_type
19  USE cp_output_handling, ONLY: cp_print_key_finished_output,&
20  cp_print_key_unit_nr
21  USE cryssym, ONLY: crys_sym_gen,&
22  csym_type,&
23  print_crys_symmetry,&
24  release_csym_type
25  USE input_section_types, ONLY: section_vals_get_subs_vals,&
26  section_vals_type,&
27  section_vals_val_get
28  USE kinds, ONLY: dp
29  USE molsym, ONLY: molecular_symmetry,&
30  molsym_type,&
31  print_symmetry,&
32  release_molsym
33  USE particle_types, ONLY: particle_type
34  USE physcon, ONLY: massunit
35  USE string_utilities, ONLY: uppercase
36 #include "./base/base_uses.f90"
37 
38  IMPLICIT NONE
39 
40  PRIVATE
41 
42  ! Global parameters (in this module)
43 
44  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'cp_symmetry'
45 
46  PUBLIC :: write_symmetry
47 
48 ! **************************************************************************************************
49 
50 CONTAINS
51 
52 ! **************************************************************************************************
53 !> \brief Write symmetry information to output
54 !> \param particle_set Atom coordinates and types
55 !> \param cell Cell information
56 !> \param input_section Input
57 !> \par History
58 !> \author jgh
59 ! **************************************************************************************************
60  SUBROUTINE write_symmetry(particle_set, cell, input_section)
61  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
62  TYPE(cell_type), POINTER :: cell
63  TYPE(section_vals_type), POINTER :: input_section
64 
65  CHARACTER(LEN=*), PARAMETER :: routinen = 'write_symmetry'
66 
67  CHARACTER(LEN=2), ALLOCATABLE, DIMENSION(:) :: element
68  CHARACTER(LEN=8) :: csymm, esymm
69  INTEGER :: handle, i, iw, natom, plevel
70  INTEGER, ALLOCATABLE, DIMENSION(:) :: atype, z
71  LOGICAL :: check, molecular, pall, pcoor, pinertia, &
72  prmat, psymmele
73  REAL(kind=dp) :: eps_geo
74  REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: weight
75  REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: coord, scoord
76  TYPE(cp_logger_type), POINTER :: logger
77  TYPE(csym_type) :: crys_sym
78  TYPE(molsym_type), POINTER :: mol_sym
79  TYPE(section_vals_type), POINTER :: section
80 
81  CALL timeset(routinen, handle)
82 
83  NULLIFY (logger)
84  NULLIFY (section)
85 
86  logger => cp_get_default_logger()
87  iw = cp_print_key_unit_nr(logger=logger, &
88  basis_section=input_section, &
89  print_key_path="PRINT%SYMMETRY", &
90  extension=".symLog")
91 
92  IF (iw > 0) THEN
93  section => section_vals_get_subs_vals(section_vals=input_section, &
94  subsection_name="PRINT%SYMMETRY")
95  CALL section_vals_val_get(section_vals=section, &
96  keyword_name="MOLECULE", l_val=molecular)
97  CALL section_vals_val_get(section_vals=section, &
98  keyword_name="EPS_GEO", r_val=eps_geo)
99  IF (molecular) THEN
100 
101  NULLIFY (mol_sym)
102 
103  natom = SIZE(particle_set)
104  ALLOCATE (coord(3, natom), z(natom), weight(natom), atype(natom), element(natom))
105 
106  DO i = 1, natom
107  CALL get_atomic_kind(particle_set(i)%atomic_kind, z=z(i))
108  CALL get_atomic_kind(atomic_kind=particle_set(i)%atomic_kind, &
109  kind_number=atype(i), element_symbol=element(i), mass=weight(i))
110  coord(1:3, i) = particle_set(i)%r(1:3)
111  END DO
112  weight(:) = weight(:)/massunit
113 
114  CALL molecular_symmetry(mol_sym, eps_geo, coord, atype, weight)
115 
116  CALL section_vals_val_get(section_vals=section, &
117  keyword_name="STANDARD_ORIENTATION", l_val=pcoor)
118  CALL section_vals_val_get(section_vals=section, &
119  keyword_name="INERTIA", l_val=pinertia)
120  CALL section_vals_val_get(section_vals=section, &
121  keyword_name="SYMMETRY_ELEMENTS", l_val=psymmele)
122  CALL section_vals_val_get(section_vals=section, &
123  keyword_name="ALL", l_val=pall)
124  plevel = 0
125  IF (pcoor) plevel = plevel + 1
126  IF (pinertia) plevel = plevel + 10
127  IF (psymmele) plevel = plevel + 100
128  IF (pall) plevel = 1111111111
129 
130  CALL print_symmetry(mol_sym, coord, atype, element, z, weight, iw, plevel)
131 
132  CALL section_vals_val_get(section_vals=section, &
133  keyword_name="CHECK_SYMMETRY", c_val=esymm)
134  CALL uppercase(esymm)
135  IF (trim(esymm) /= "NONE") THEN
136  csymm = mol_sym%point_group_symbol
137  CALL uppercase(csymm)
138  check = trim(adjustl(csymm)) == trim(adjustl(esymm))
139  IF (.NOT. check) THEN
140  CALL cp_warn(__location__, "Symmetry check failed: "// &
141  "Expected symmetry:"//trim(adjustl(esymm))// &
142  "Calculated symmetry:"//trim(adjustl(csymm)))
143  END IF
144  cpassert(check)
145  END IF
146 
147  DEALLOCATE (coord, z, weight, atype, element)
148 
149  CALL release_molsym(mol_sym)
150 
151  ELSE
152  ! Crystal symmetry
153 
154  natom = SIZE(particle_set)
155  ALLOCATE (scoord(3, natom), atype(natom))
156 
157  DO i = 1, natom
158  CALL get_atomic_kind(atomic_kind=particle_set(i)%atomic_kind, kind_number=atype(i))
159  CALL real_to_scaled(scoord(1:3, i), particle_set(i)%r(1:3), cell)
160  END DO
161 
162  CALL crys_sym_gen(crys_sym, scoord, atype, cell%hmat, delta=eps_geo, iounit=iw)
163 
164  CALL section_vals_val_get(section_vals=section, &
165  keyword_name="ROTATION_MATRICES", l_val=prmat)
166  CALL section_vals_val_get(section_vals=section, &
167  keyword_name="ALL", l_val=pall)
168  plevel = 0
169  IF (prmat) plevel = plevel + 1
170  IF (pall) plevel = 1111111111
171  crys_sym%plevel = plevel
172 
173  CALL print_crys_symmetry(crys_sym)
174 
175  DEALLOCATE (scoord, atype)
176 
177  CALL release_csym_type(crys_sym)
178 
179  END IF
180 
181  END IF
182  CALL cp_print_key_finished_output(iw, logger, input_section, "PRINT%SYMMETRY")
183 
184  CALL timestop(handle)
185 
186  END SUBROUTINE write_symmetry
187 
188 ! **************************************************************************************************
189 
190 END MODULE cp_symmetry
atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition: atomic_kind_types.F:138
cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15
cell_types::real_to_scaled
subroutine, public real_to_scaled(s, r, cell)
Transform real to scaled cell coordinates. s=h_inv*r.
Definition: cell_types.F:486
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition: cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition: cp_log_handling.F:234
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::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition: cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition: cp_output_handling.F:1013
cp_symmetry
Work with symmetry.
Definition: cp_symmetry.F:13
cp_symmetry::write_symmetry
subroutine, public write_symmetry(particle_set, cell, input_section)
Write symmetry information to output.
Definition: cp_symmetry.F:61
cryssym
K-points and crystal symmetry routines.
Definition: cryssym.F:12
cryssym::print_crys_symmetry
subroutine, public print_crys_symmetry(csym)
...
Definition: cryssym.F:510
cryssym::crys_sym_gen
subroutine, public crys_sym_gen(csym, scoor, types, hmat, delta, iounit)
...
Definition: cryssym.F:114
cryssym::release_csym_type
subroutine, public release_csym_type(csym)
Release the CSYM type.
Definition: cryssym.F:72
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_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition: input_section_types.F:724
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition: input_section_types.F:1040
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
molsym
Molecular symmetry routines.
Definition: molsym.F:14
molsym::molecular_symmetry
subroutine, public molecular_symmetry(sym, eps_geo, coord, atype, weight)
Main program for symmetry analysis.
Definition: molsym.F:1075
molsym::release_molsym
subroutine, public release_molsym(sym)
release an object of molsym type
Definition: molsym.F:143
molsym::print_symmetry
subroutine, public print_symmetry(sym, coord, atype, element, z, weight, iw, plevel)
Print the output of the symmetry analysis.
Definition: molsym.F:1386
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
physcon
Definition of physical constants:
Definition: physcon.F:68
physcon::massunit
real(kind=dp), parameter, public massunit
Definition: physcon.F:141
string_utilities
Utilities for string manipulations.
Definition: string_utilities.F:16
string_utilities::uppercase
elemental subroutine, public uppercase(string)
Convert all lower case characters in a string to upper case.
Definition: string_utilities.F:3361