Line data Source code
1 : !!****m* ABINIT/m_band2eps_dataset
2 : !! NAME
3 : !! m_band2eps_dataset
4 : !!
5 : !! FUNCTION
6 : !!
7 : !! COPYRIGHT
8 : !! Copyright (C) 2014-2026 ABINIT group (XG,JCC,CL,MVeithen,XW,MJV)
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 : !!
13 : !! SOURCE
14 :
15 : #if defined HAVE_CONFIG_H
16 : #include "config.h"
17 : #endif
18 :
19 : #include "abi_common.h"
20 :
21 : module m_band2eps_dataset
22 :
23 : use defs_basis
24 : use m_abicore
25 : use m_errors
26 :
27 : use m_parser, only : intagm
28 :
29 : implicit none
30 :
31 : private
32 :
33 : public :: band2eps_dataset_type
34 : public :: band2eps_dtset_free
35 : public :: outvars_band2eps
36 : public :: invars11
37 : !!***
38 :
39 : !----------------------------------------------------------------------
40 :
41 : !!****t* m_band2eps_dataset/band2eps_dataset_type
42 : !! NAME
43 : !! band2eps_dataset_type
44 : !!
45 : !! FUNCTION
46 : !! The band2eps_dataset_type structured datatype
47 : !! gather all the input variables for the band2eps code.
48 : !!
49 : !! SOURCE
50 :
51 : type band2eps_dataset_type
52 :
53 : ! Variables should be declared on separated lines in order to reduce the occurence of git conflicts.
54 : ! Since all these input variables are described in the band2eps_help.html
55 : ! file, they are not described in length here ...
56 : ! Integer
57 : integer :: natom
58 : integer :: cunit
59 : integer :: nlines
60 : integer :: ngrad
61 : integer :: prtout
62 : real(dp) :: min
63 : real(dp) :: max
64 :
65 :
66 : integer,allocatable :: nqline(:)
67 : ! nqline(nlines)
68 :
69 : real(dp),allocatable :: scale(:)
70 : ! scale(nlines)
71 :
72 : integer,allocatable :: red(:)
73 : ! red(natom)
74 :
75 : integer,allocatable :: blue(:)
76 : ! blue(natom)
77 :
78 : integer,allocatable :: green(:)
79 : ! green(natom)
80 :
81 : character(len=6),allocatable :: qpoint_name(:)
82 : ! qpoint_name(nlines+1)
83 :
84 :
85 : end type band2eps_dataset_type
86 : !!***
87 :
88 : contains
89 : !!***
90 :
91 : !!****f* m_band2eps_dataset/band2eps_dtset_free
92 : !!
93 : !! NAME
94 : !! band2eps_dtset_free
95 : !!
96 : !! FUNCTION
97 : !! deallocate remaining arrays in the band2eps_dtset datastructure
98 : !!
99 : !! INPUTS
100 : !! band2eps_dtset = band2eps datastructure
101 : !!
102 : !! NOTES
103 : !!
104 : !! SOURCE
105 :
106 2 : subroutine band2eps_dtset_free(band2eps_dtset)
107 :
108 : !Arguments ------------------------------------
109 : !scalars
110 : type(band2eps_dataset_type), intent(inout) :: band2eps_dtset
111 :
112 : ! *************************************************************************
113 :
114 2 : ABI_SFREE(band2eps_dtset%nqline)
115 2 : ABI_SFREE(band2eps_dtset%scale)
116 2 : ABI_SFREE(band2eps_dtset%red)
117 2 : ABI_SFREE(band2eps_dtset%blue)
118 2 : ABI_SFREE(band2eps_dtset%green)
119 2 : ABI_SFREE(band2eps_dtset%qpoint_name)
120 :
121 2 : end subroutine band2eps_dtset_free
122 : !!***
123 :
124 : !----------------------------------------------------------------------
125 :
126 : !!****f* m_band2eps_dataset/invars11
127 : !!
128 : !! NAME
129 : !! invars11
130 : !!
131 : !! FUNCTION
132 : !! Open input file for the band2eps code, then reads or echoes the input information.
133 : !!
134 : !! INPUTS
135 : !! lenstr=actual length of string
136 : !! natom=number of atoms, needed for atifc
137 : !! string*(*)=string of characters containing all input variables and data
138 : !!
139 : !! OUTPUT
140 : !! band2eps_dtset= (derived datatype) contains all the input variables
141 : !!
142 : !! NOTES
143 : !! Should be executed by one processor only.
144 : !!
145 : !!
146 : !! SOURCE
147 :
148 2 : subroutine invars11 (band2eps_dtset,lenstr,string)
149 :
150 : !Arguments -------------------------------
151 : !scalars
152 : integer,intent(in) :: lenstr
153 : character(len=strlen),intent(in) :: string
154 : type(band2eps_dataset_type),intent(inout) :: band2eps_dtset
155 :
156 : !Local variables -------------------------
157 : !Dummy arguments for subroutine 'intagm' to parse input file
158 : !Set routine version number here:
159 : !scalars
160 : integer :: ii,position,jdtset,marr,tread
161 : character(len=500) :: message
162 : character(len=fnlen) :: name_qpoint
163 : !arrays
164 2 : integer,allocatable :: intarr(:)
165 2 : real(dp),allocatable :: dprarr(:)
166 :
167 : !*********************************************************************
168 2 : marr=3
169 2 : ABI_MALLOC(intarr,(marr))
170 2 : ABI_MALLOC(dprarr,(marr))
171 :
172 2 : jdtset=1
173 :
174 : ! Need to get the number of atom
175 2 : band2eps_dtset%natom = 0
176 2 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'natom',tread,'INT')
177 2 : if(tread==1) band2eps_dtset%natom=intarr(1)
178 2 : if (band2eps_dtset%natom <= tol10) then
179 : write(message,'(a,I5,3a)' )&
180 0 : & 'natom ',band2eps_dtset%natom,', is not allowed ',ch10,&
181 0 : & 'Action: correct natom in your input file.'
182 0 : ABI_ERROR(message)
183 : end if
184 :
185 : ! Need to get the number of lines
186 2 : band2eps_dtset%nlines = 0
187 2 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'nlines',tread,'INT')
188 2 : if(tread==1) band2eps_dtset%nlines=intarr(1)
189 2 : if (band2eps_dtset%nlines <= tol10) then
190 : write(message,'(a,I5,3a)' )&
191 0 : & 'nlines ',band2eps_dtset%nlines,', is not allowed ',ch10,&
192 0 : & 'Action: correct nlines in your input file.'
193 0 : ABI_ERROR(message)
194 : end if
195 :
196 : ! Need to get the number of lines
197 2 : band2eps_dtset%cunit = 0
198 2 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'cunit',tread,'INT')
199 2 : if(tread==1) band2eps_dtset%cunit=intarr(1)
200 2 : if (band2eps_dtset%cunit < 1 .or. band2eps_dtset%cunit > 2) then
201 : write(message,'(a,I5,3a)' )&
202 0 : & 'cunit ',band2eps_dtset%cunit,', is not allowed ',ch10,&
203 0 : & 'Action: correct cunit in your input file (1 or 2).'
204 0 : ABI_ERROR(message)
205 : end if
206 :
207 : ! Need to get the number of lines
208 2 : band2eps_dtset%ngrad = 0
209 2 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'ngrad',tread,'INT')
210 2 : if(tread==1) band2eps_dtset%ngrad=intarr(1)
211 2 : if (band2eps_dtset%ngrad < 0) then
212 : write(message,'(a,I5,3a)' )&
213 0 : & 'ngrad ',band2eps_dtset%ngrad,', is not allowed ',ch10,&
214 0 : & 'Action: correct ngrad in your input file (positive value).'
215 0 : ABI_ERROR(message)
216 : end if
217 :
218 : ! Need to get the number of lines
219 2 : band2eps_dtset%min = zero
220 2 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'min',tread,'DPR')
221 2 : if(tread==1) band2eps_dtset%min=dprarr(1)
222 :
223 : ! Need to get the number of lines
224 2 : band2eps_dtset%max = zero
225 2 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'max',tread,'DPR')
226 2 : if(tread==1) band2eps_dtset%max=dprarr(1)
227 :
228 6 : ABI_MALLOC(band2eps_dtset%red,(band2eps_dtset%natom))
229 4 : ABI_MALLOC(band2eps_dtset%blue,(band2eps_dtset%natom))
230 4 : ABI_MALLOC(band2eps_dtset%green,(band2eps_dtset%natom))
231 9 : band2eps_dtset%red(:) = 0
232 9 : band2eps_dtset%blue(:) = 0
233 9 : band2eps_dtset%green(:) = 0
234 :
235 : ! Read prtout
236 2 : band2eps_dtset%prtout = 0
237 2 : call intagm(dprarr,intarr,jdtset,marr,1,string(1:lenstr),'prtout',tread,'INT')
238 2 : if(tread==1) band2eps_dtset%prtout=intarr(1)
239 2 : if (band2eps_dtset%prtout < 0 .or. band2eps_dtset%prtout > 1) then
240 : write(message,'(a,I5,3a)' )&
241 0 : & 'prtout ',band2eps_dtset%prtout,', is not allowed ',ch10,&
242 0 : & 'Action: correct prtout in your input file (0 or 1).'
243 0 : ABI_ERROR(message)
244 : end if
245 :
246 : !natom dimension
247 2 : if(band2eps_dtset%natom > marr)then
248 1 : marr = band2eps_dtset%natom
249 1 : ABI_FREE(intarr)
250 1 : ABI_FREE(dprarr)
251 3 : ABI_MALLOC(intarr,(marr))
252 3 : ABI_MALLOC(dprarr,(marr))
253 : end if
254 2 : call intagm(dprarr,intarr,jdtset,marr,band2eps_dtset%natom,string(1:lenstr),'red',tread,'INT')
255 9 : if(tread==1) band2eps_dtset%red(1:band2eps_dtset%natom) = intarr(1:band2eps_dtset%natom)
256 :
257 2 : call intagm(dprarr,intarr,jdtset,marr,band2eps_dtset%natom,string(1:lenstr),'blue',tread,'INT')
258 9 : if(tread==1) band2eps_dtset%blue(1:band2eps_dtset%natom) = intarr(1:band2eps_dtset%natom)
259 :
260 2 : call intagm(dprarr,intarr,jdtset,marr,band2eps_dtset%natom,string(1:lenstr),'green',tread,'INT')
261 9 : if(tread==1) band2eps_dtset%green(1:band2eps_dtset%natom) = intarr(1:band2eps_dtset%natom)
262 :
263 : !nlines dimenstion
264 6 : ABI_MALLOC(band2eps_dtset%nqline,(band2eps_dtset%nlines))
265 6 : ABI_MALLOC(band2eps_dtset%scale,(band2eps_dtset%nlines))
266 13 : band2eps_dtset%nqline(:) = 0
267 13 : band2eps_dtset%scale(:) = zero
268 :
269 2 : if(band2eps_dtset%nlines > marr)then
270 1 : marr = band2eps_dtset%nlines
271 1 : ABI_FREE(intarr)
272 1 : ABI_FREE(dprarr)
273 2 : ABI_MALLOC(intarr,(marr))
274 2 : ABI_MALLOC(dprarr,(marr))
275 : end if
276 :
277 2 : call intagm(dprarr,intarr,jdtset,marr,band2eps_dtset%nlines,string(1:lenstr),'nqline',tread,'INT')
278 13 : if(tread==1) band2eps_dtset%nqline(1:band2eps_dtset%nlines) = intarr(1:band2eps_dtset%nlines)
279 : !REMOVE THE LAST LINE OF NQLINE
280 2 : band2eps_dtset%nqline(band2eps_dtset%nlines) = band2eps_dtset%nqline(band2eps_dtset%nlines) - 1
281 :
282 2 : call intagm(dprarr,intarr,jdtset,marr,band2eps_dtset%nlines,string(1:lenstr),'scale',tread,'DPR')
283 13 : if(tread==1) band2eps_dtset%scale(1:band2eps_dtset%nlines) = dprarr(1:band2eps_dtset%nlines)
284 :
285 : !nline+1 dimension
286 6 : ABI_MALLOC(band2eps_dtset%qpoint_name,(band2eps_dtset%nlines+1))
287 15 : band2eps_dtset%qpoint_name(:) = ""
288 2 : position = index(string(1:lenstr),trim("QPOINT_NAME")) + 11
289 : name_qpoint = trim(string(position:(position + &
290 2 : & len(band2eps_dtset%qpoint_name(1))*band2eps_dtset%nlines+1)))
291 15 : read(name_qpoint,*) (band2eps_dtset%qpoint_name(ii),ii=1,band2eps_dtset%nlines+1)
292 :
293 2 : end subroutine invars11
294 : !!***
295 :
296 : !----------------------------------------------------------------------
297 :
298 : !!****f* m_band2eps_dataset/outvars_band2eps
299 : !!
300 : !! NAME
301 : !! outvars_band2eps
302 : !!
303 : !! FUNCTION
304 : !! Open input file for the band2eps code, then
305 : !! echoes the input information.
306 : !!
307 : !! INPUTS
308 : !! band2eps_dtset= (derived datatype) contains all the input variables
309 : !! nunit=unit number for input or output
310 : !!
311 : !! OUTPUT
312 : !! (only writing)
313 : !!
314 : !! NOTES
315 : !! Should be executed by one processor only.
316 : !!
317 : !! SOURCE
318 :
319 0 : subroutine outvars_band2eps (band2eps_dtset,nunit)
320 :
321 : !Arguments -------------------------------
322 : !scalars
323 : integer,intent(in) :: nunit
324 : type(band2eps_dataset_type),intent(in) :: band2eps_dtset
325 :
326 : !Local variables -------------------------
327 : !Set routine version number here:
328 : !scalars
329 : integer :: ii
330 :
331 : !*********************************************************************
332 :
333 : !Write the heading
334 0 : write(nunit,'(80a,a)') ('=',ii=1,80),ch10
335 : write(nunit, '(a,a)' )&
336 0 : & ' -outvars_band2eps: echo values of input variables ----------------------',ch10
337 :
338 : !The flags
339 0 : if(band2eps_dtset%natom/=0 )then
340 0 : write(nunit,'(a)')' Informations :'
341 0 : if(band2eps_dtset%natom/=0)write(nunit,'(3x,a9,3i10)')' natom',band2eps_dtset%natom
342 0 : if(band2eps_dtset%cunit/=0)write(nunit,'(3x,a9,3i10)')' cunit',band2eps_dtset%cunit
343 0 : if(band2eps_dtset%nlines/=0)write(nunit,'(3x,a9,3i10)')' nlines',band2eps_dtset%nlines
344 0 : if(band2eps_dtset%min/=0)write(nunit,'(3x,a9,3f12.4)')' Min',band2eps_dtset%min
345 0 : if(band2eps_dtset%max/=0)write(nunit,'(3x,a9,3f12.4)')' Max',band2eps_dtset%max
346 0 : if(band2eps_dtset%ngrad/=0)write(nunit,'(3x,a9,3i10)')' ngrad',band2eps_dtset%ngrad
347 0 : write(nunit,'(3x,a9,6i10)')' red',(band2eps_dtset%red(ii),ii=1,band2eps_dtset%natom)
348 0 : write(nunit,'(3x,a9,6i10)')' blue',(band2eps_dtset%blue(ii),ii=1,band2eps_dtset%natom)
349 0 : write(nunit,'(3x,a9,6i10)')' green',(band2eps_dtset%green(ii),ii=1,band2eps_dtset%natom)
350 0 : write(nunit,'(3x,a9,8i10)')' nqline',(band2eps_dtset%nqline(ii),ii=1,band2eps_dtset%nlines)
351 0 : write(nunit,'(3x,a9,8a)')' point',(band2eps_dtset%qpoint_name(ii),ii=1,band2eps_dtset%nlines+1)
352 : end if
353 :
354 0 : write(nunit,'(a,80a,a)') ch10,('=',ii=1,80),ch10
355 :
356 0 : end subroutine outvars_band2eps
357 : !!***
358 :
359 : !----------------------------------------------------------------------
360 :
361 0 : end module m_band2eps_dataset
362 : !!***
|
