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1 : : !!****m* ABINIT/m_outxml
2 : : !! NAME
3 : : !! m_outxml
4 : : !!
5 : : !! FUNCTION
6 : : !!
7 : : !! COPYRIGHT
8 : : !! Copyright (C) 1998-2026 ABINIT group (DCA, XG, GMR)
9 : : !! This file is distributed under the terms of the
10 : : !! GNU General Public License, see ~abinit/COPYING
11 : : !! or http://www.gnu.org/copyleft/gpl.txt.
12 : : !! For the initials of contributors, see ~abinit/doc/developers/contributors.txt.
13 : : !!
14 : : !! SOURCE
15 : :
16 : : #if defined HAVE_CONFIG_H
17 : : #include "config.h"
18 : : #endif
19 : :
20 : : #include "abi_common.h"
21 : :
22 : : module m_outxml
23 : :
24 : : use defs_basis
25 : : use m_abicore
26 : : use m_errors
27 : : use m_dtset
28 : :
29 : : use m_io_tools, only : open_file
30 : : use m_geometry, only : xcart2xred, xred2xcart
31 : : use m_results_gs , only : results_gs_type
32 : :
33 : : implicit none
34 : :
35 : : private
36 : :
37 : : public :: outxml_open
38 : : public :: outxml_finalise
39 : : public :: out_resultsgs_XML
40 : : public :: out_geometry_XML
41 : : !!***
42 : :
43 : : contains
44 : :
45 : : !!****f* m_outxml/outxml_open
46 : : !! NAME
47 : : !! outxml_open
48 : : !!
49 : : !! FUNCTION
50 : : !! Open the XML log file, and write the header inside.
51 : : !! (see extras/post_processing/abinitRun.dtd)
52 : : !! Warning: this method is not thread safe and should be called only by one thread.
53 : : !!
54 : : !! INPUTS
55 : : !! filename=the name of the file to write to.
56 : : !!
57 : : !! SOURCE
58 : :
59 : 1 : subroutine outxml_open(filename)
60 : :
61 : : !Arguments -------------------------------
62 : : character(len = *), intent(in) :: filename
63 : : !Local variables -------------------------
64 : : character(len=500) :: msg
65 : :
66 : : ! *********************************************************************
67 : :
68 : : !ABINIT has been compiled with XML output support, then we open the
69 : : !channel of the XML output file.
70 [ - + ]: 1 : if (open_file(trim(filename)//"_LOG.xml", msg, unit=ab_xml_out, form="formatted", action="write") /= 0) then
71 : 0 : ABI_ERROR(msg)
72 : : end if
73 : :
74 : 1 : write(ab_xml_out, "(A)") '<?xml version="1.0" encoding="utf-8"?>'
75 : : !DTD declaration : root element is "abinitRun", and DTD file is not public
76 : : !but given in the distribution by the file abinitRun.dtd.
77 : 1 : write(ab_xml_out, "(A)") '<!DOCTYPE abinitRun SYSTEM "extras/post_processing/abinitRun.dtd">'
78 : : !Creating the root markup.
79 : 1 : write(ab_xml_out, "(A)") '<abinitRun>'
80 : :
81 : 1 : end subroutine outxml_open
82 : : !!***
83 : :
84 : : !!****f* m_outxml/outxml_finalise
85 : : !!
86 : : !! NAME
87 : : !! outxml_finalise
88 : : !!
89 : : !! FUNCTION
90 : : !! Close the XML log file, and write the timing information.
91 : : !! (see extras/post_processing/abinitRun.dtd)
92 : : !! Warning : this method is not thread safe and should be called
93 : : !! only by one thread.
94 : : !!
95 : : !! INPUTS
96 : : !! tsec=the cpu time and the wall time in seconds.
97 : : !! values=the date values returned by date_and_time() intrinsic Fortran routine.
98 : : !!
99 : : !! SOURCE
100 : :
101 : 1 : subroutine outxml_finalise(tsec, values)
102 : :
103 : : !Arguments -------------------------------
104 : : integer, intent(in) :: values(8)
105 : : real(dp), intent(in) :: tsec(2)
106 : : !Local variables -------------------------
107 : : character(len=500) :: message
108 : :
109 : : ! *********************************************************************
110 : :
111 : 1 : write(ab_xml_out, "(A)") ' <!-- timeInfo markup : cpu and wall attributes are given in seconds. -->'
112 : : write(ab_xml_out, "(A,I0,A,I0,A,I0,A)", advance = "NO") &
113 : 1 : & ' <timeInfo day="', values(3) , &
114 : 2 : & '" month="', values(2) ,'" year="', values(1) ,'" '
115 : 1 : write(message, *) tsec(1)
116 : 1 : write(ab_xml_out, "(A,A,A)", advance = "NO") 'cpu="', trim(message) ,'"'
117 : 1 : write(message, *) tsec(2)
118 : 1 : write(ab_xml_out, "(A,A,A)") ' wall="', trim(message) ,'" />'
119 : 1 : write(ab_xml_out, "(A)") "</abinitRun>"
120 : : !ABINIT has been compiled with XML output support, then we close the channel of the XML output file.
121 : 1 : close(unit = ab_xml_out)
122 : :
123 : 1 : end subroutine outxml_finalise
124 : : !!***
125 : :
126 : : !!****f* m_outxml/out_resultsgs_xml
127 : : !!
128 : : !! NAME
129 : : !! out_resultsgs_xml
130 : : !!
131 : : !! FUNCTION
132 : : !! Output in the XML file, the decomposition of the energy and
133 : : !! the forces after a scfcv loop.
134 : : !! (see extras/post_processing/abinitRun.dtd)
135 : : !! Warning : this method is not thread safe and should be called only by one thread.
136 : : !!
137 : : !! INPUTS
138 : : !! dtset <type(dataset_type)>=all input variables for this dataset
139 : : !! level=use for indentation of the XML, two spaces are added by level.
140 : : !! results_gs <type(results_gs_type)>=results (energy and its components,
141 : : !! forces and its components, the stress tensor) of a ground-state computation.
142 : : !! usepaw= 0 for non paw calculation; =1 for paw calculation
143 : : !!
144 : : !! SOURCE
145 : :
146 : 4 : subroutine out_resultsgs_XML(dtset, level, results_gs, usepaw)
147 : :
148 : : !Arguments ------------------------------------
149 : : !scalars
150 : : integer,intent(in) :: level,usepaw
151 : : type(dataset_type),intent(in) :: dtset
152 : : type(results_gs_type),intent(inout) :: results_gs
153 : :
154 : : !Local variables -------------------------
155 : : character(len = 1), parameter :: axes_names(3) = (/ "x", "y", "z" /)
156 : : !scalars
157 : : integer :: i,j
158 : : character(len=128) :: spacer,value
159 : :
160 : : ! *************************************************************************
161 : :
162 : : !Compute the spacer to put before each markup
163 : 4 : write(spacer, "(A,I0)") "A", 2 * level
164 : :
165 : : !Begin with the energy part
166 : 4 : write(ab_xml_out, "("//trim(spacer)//",A)", advance = "NO") " ", '<energy'
167 [ + - ]: 4 : if (dtset%iscf < 10) then
168 : 4 : write(ab_xml_out, "(A)", advance = "NO") ' type="direct"'
169 : 4 : write(value, "(es20.8)") results_gs%energies%e_kinetic
170 : 4 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' kinetic="', trim(value) ,'"'
171 : 4 : write(value, "(es20.8)") results_gs%energies%e_localpsp
172 : 4 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' local="', trim(value) ,'"'
173 : 4 : write(value, "(es20.8)") results_gs%energies%e_nlpsp_vfock
174 : 4 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' non-local="', trim(value) ,'"'
175 [ - + ]: 4 : if (usepaw == 1) then
176 : 0 : write(value, "(es20.8)") results_gs%energies%paw%epaw
177 : 0 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' paw="', trim(value) ,'"'
178 : : end if
179 : : else
180 : 0 : write(ab_xml_out, "(A)", advance = "NO") ' type="double-counting"'
181 : 0 : write(value, "(es20.8)") results_gs%energies%e_eigenvalues
182 : 0 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' eigen-values="', trim(value) ,'"'
183 : 0 : write(value, "(es20.8)") results_gs%energies%e_xcdc
184 : 0 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' xcdc="', trim(value) ,'"'
185 [ # # ]: 0 : if (usepaw == 1) then
186 : 0 : write(value, "(es20.8)") results_gs%energies%paw%epaw_dc
187 : 0 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' pawdc="', trim(value) ,'"'
188 : : end if
189 : : end if
190 : : if (dtset%berryopt == 4 .or. dtset%berryopt == 6 .or. dtset%berryopt == 7 .or. &
191 [ - + ]: 4 : & dtset%berryopt ==14 .or. dtset%berryopt ==16 .or. dtset%berryopt ==17) then
192 : 0 : write(value, "(es20.8)") results_gs%energies%e_elecfield
193 : 0 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' electric-field="', trim(value) ,'"'
194 : : end if
195 [ - + ]: 4 : if(dtset%occopt >= 3 .and. dtset%occopt <= 8) then
196 : 0 : write(value, "(es20.8)") results_gs%energies%e_entropy
197 : 0 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' entropy="', trim(value) ,'"'
198 : : end if
199 : 4 : write(value, "(es20.8)") results_gs%energies%e_ewald
200 [ + - ]: 4 : if (dtset%icoulomb == 0) then
201 : 4 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' ewald="', trim(value) ,'"'
202 : : else
203 : 0 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' ion-ion="', trim(value) ,'"'
204 : : end if
205 : 4 : write(value, "(es20.8)") results_gs%energies%e_chempot
206 : 4 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' chempot="', trim(value) ,'"'
207 : 4 : write(value, "(es20.8)") results_gs%energies%e_hartree
208 : 4 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' hartree="', trim(value) ,'"'
209 : 4 : write(value, "(es20.8)") results_gs%energies%e_corepsp
210 : 4 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' core="', trim(value) ,'"'
211 : 4 : write(value, "(es20.8)") results_gs%energies%e_xc
212 : 4 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' xc="', trim(value) ,'"'
213 : 4 : write(value, "(es20.8)") results_gs%etotal
214 : 4 : write(ab_xml_out, "(A,A,A)", advance = "NO") ' total="', trim(value) ,'"'
215 : 4 : write(ab_xml_out, "(A)") ' />'
216 : :
217 : :
218 : : !finish with the forces part
219 [ - + ]: 4 : if (dtset%optforces == 1) then
220 : 0 : write(ab_xml_out, "("//trim(spacer)//",A)") " ", '<forces>'
221 [ # # ]: 0 : do i = 1, dtset%natom, 1
222 : 0 : write(ab_xml_out, "("//trim(spacer)//",A)", advance = "NO") " ", ' <force'
223 : 0 : write(ab_xml_out, "(A,I0,A,I0,A)", advance = "NO") ' atom="a_', dtset%jdtset ,'_', i ,'"'
224 [ # # ]: 0 : do j = 1, 3, 1
225 : 0 : write(value, "(es20.8)") results_gs%fcart(j, i)
226 : 0 : write(ab_xml_out, "(A,A,A,A,A)", advance = "NO") ' ', axes_names(j), '="', trim(value) ,'"'
227 : : end do
228 : 0 : write(ab_xml_out, "(A)") ' />'
229 : : end do
230 : 0 : write(ab_xml_out, "("//trim(spacer)//",A)") " ", '</forces>'
231 : : end if
232 : :
233 : 4 : end subroutine out_resultsgs_XML
234 : : !!***
235 : :
236 : : !!****f* m_outxml/out_geometry_xml
237 : : !!
238 : : !! NAME
239 : : !! out_geometry_xml
240 : : !!
241 : : !! FUNCTION
242 : : !! Output in the XML file, the box size and the atomic position.
243 : : !! (see extras/post_processing/abinitRun.dtd)
244 : : !!
245 : : !! INPUTS
246 : : !! dtset <type(dataset_type)>=all input variables for this dataset
247 : : !! level=use for indentation of the XML, two spaces are added by level.
248 : : !! natom=number of atoms.
249 : : !! rprimd(3,3)=dimensional primitive translations in real space (bohr)
250 : : !! xred(3,natom)=reduced dimensionless atomic coordinates
251 : : !!
252 : : !! SOURCE
253 : :
254 : 4 : subroutine out_geometry_XML(dtset, level, natom, rprimd, xred)
255 : :
256 : : !Arguments ------------------------------------
257 : : !scalars
258 : : integer,intent(in) :: level,natom
259 : : type(dataset_type),intent(in) :: dtset
260 : : !arrays
261 : : real(dp),intent(in) :: rprimd(3,3)
262 : : real(dp),intent(inout) :: xred(3,natom)
263 : :
264 : : !Local variables -------------------------
265 : : character(len = 1), parameter :: rprimd_names(3) = (/ "x", "y", "z" /)
266 : : !scalars
267 : : integer :: i,j
268 : : character(len=128) :: spacer,value
269 : : !arrays
270 : 4 : real(dp),allocatable :: xcart(:,:)
271 : :
272 : : ! *************************************************************************
273 : :
274 : : !Compute the spacer to put before each markup
275 : 4 : write(spacer, "(A,I0)") "A", 2 * level
276 : 4 : write(ab_xml_out, "("//trim(spacer)//",A)") " ", '<geometry>'
277 : : !Compute the cartesian coordinates of atoms
278 [ - + + - : 12 : ABI_MALLOC(xcart,(3, natom))
+ - + - -
+ - + ]
279 : 4 : call xred2xcart(natom, rprimd, xcart, xred)
280 : : !Ouput the rprimd matrix
281 : 4 : write(ab_xml_out, "("//trim(spacer)//",A)", advance = "NO") " ", ' <rprimd'
282 [ + + ]: 16 : do i = 1, 3, 1
283 [ + + ]: 52 : do j = 1, 3, 1
284 : 36 : write(value, "(es20.8)") rprimd(i, j)
285 : 48 : write(ab_xml_out, "(A,A,I0,A,A,A)", advance = "NO") ' ', rprimd_names(i), j, '="', trim(value) ,'"'
286 : : end do
287 : : end do
288 : 4 : write(ab_xml_out, "(A)") ' />'
289 : : !Output the atom position
290 [ + + ]: 12 : do i = 1, natom, 1
291 : 8 : write(ab_xml_out, "("//trim(spacer)//",A)", advance = "NO") " ", ' <position'
292 : 8 : write(ab_xml_out, "(A,I0,A,I0,A)", advance = "NO") ' atom="a_', dtset%jdtset ,'_', i ,'"'
293 [ + + ]: 32 : do j = 1, 3, 1
294 : 24 : write(value, "(es20.8)") xcart(j, i)
295 : 32 : write(ab_xml_out, "(A,A,A,A,A)", advance = "NO") ' ', rprimd_names(j), '="', trim(value) ,'"'
296 : : end do
297 : 12 : write(ab_xml_out, "(A)") ' />'
298 : : end do
299 [ - + ]: 4 : ABI_FREE(xcart)
300 : 4 : write(ab_xml_out, "("//trim(spacer)//",A)") " ", '</geometry>'
301 : :
302 : 4 : end subroutine out_geometry_XML
303 : : !!***
304 : :
305 : : end module m_outxml
306 : : !!***
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