Line data Source code
1 : !!****m* ABINIT/m_wvl_rwwf
2 : !! NAME
3 : !! m_wvl_rwwf
4 : !!
5 : !! FUNCTION
6 : !!
7 : !!
8 : !! COPYRIGHT
9 : !! Copyright (C) 1998-2026 ABINIT group (DC)
10 : !! This file is distributed under the terms of the
11 : !! GNU General Public License, see ~abinit/COPYING
12 : !! or http://www.gnu.org/copyleft/gpl.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_wvl_rwwf
23 :
24 : use defs_basis
25 :
26 : use defs_wvltypes
27 : use m_wffile
28 : use m_errors
29 : use m_abicore
30 : use m_hdr
31 : use m_xmpi
32 : use m_dtset
33 :
34 : use defs_abitypes, only : MPI_type
35 : use m_geometry, only : xred2xcart
36 :
37 : implicit none
38 :
39 : private
40 : !!***
41 :
42 : public :: wvl_read
43 : public :: wvl_write
44 : !!***
45 :
46 : contains
47 : !!***
48 :
49 : !!****f* ABINIT/wvl_read
50 : !! NAME
51 : !! wvl_read
52 : !!
53 : !! FUNCTION
54 : !! Simple wrapper around the read disk methods of BigDFT for wavefunctions.
55 : !!
56 : !! INPUTS
57 : !! dtset <type(dataset_type)>=input variables.
58 : !! mpi_enreg=information about MPI parallelization
59 : !! option= -2 for write with BigDFT format,
60 : !! -1 for reading wavelets coefficients with BigDFT format,
61 : !! 2 for write,
62 : !! 1 for read.
63 : !! rprimd(3,3)=dimensional primitive translations in real space (bohr)
64 : !! wff <type(wffile_type)>=struct info for wavefunction
65 : !! wfs <type(wvl_wf_type)>=wavefunctions information for wavelets.
66 : !! xred(3,natom)=reduced dimensionless atomic coordinates
67 : !!
68 : !! OUTPUT
69 : !!
70 : !! SOURCE
71 :
72 0 : subroutine wvl_read(dtset, hdr0, hdr, mpi_enreg, option, rprimd, wff, wfs, wvl, xred)
73 :
74 : #if defined HAVE_BIGDFT
75 : use BigDFT_API, only: readonewave, reformatonewave, readmywaves, &
76 : & WF_FORMAT_NONE
77 : #endif
78 : implicit none
79 :
80 : !Arguments -------------------------------
81 : !scalars
82 : integer, intent(in) :: option
83 : type(dataset_type), intent(in) :: dtset
84 : type(hdr_type), intent(in) :: hdr0
85 : type(hdr_type), intent(in) :: hdr
86 : type(MPI_type), intent(in) :: mpi_enreg
87 : type(wffile_type),intent(in) :: wff
88 : type(wvl_wf_type), intent(inout) :: wfs
89 : type(wvl_internal_type), intent(in) :: wvl
90 : !arrays
91 : real(dp), intent(in) :: rprimd(3, 3)
92 : real(dp), intent(in) :: xred(3, dtset%natom)
93 :
94 : !Local variables-------------------------------
95 : #if defined HAVE_BIGDFT
96 : character(len = 500) :: message
97 : integer :: iBand, bandSize
98 : integer :: comm,me
99 : real(dp), allocatable :: xcart(:,:), psifscf(:,:,:)
100 : real(dp), allocatable :: xcart_old(:,:)
101 : #endif
102 :
103 : ! *********************************************************************
104 :
105 : #if defined HAVE_BIGDFT
106 :
107 : if (abs(option) /= 1) then
108 : write(message,'(a,a,a,i0,a)')&
109 : & ' Option argument is wrong,', ch10, &
110 : & ' awaited values are -1 or 1 but option = ', option, '.'
111 : ABI_BUG(message)
112 : end if
113 :
114 : comm=mpi_enreg%comm_wvl
115 : me=xmpi_comm_rank(comm)
116 : !Store xcart for each atom
117 : ABI_MALLOC(xcart,(3, dtset%natom))
118 : ABI_MALLOC(xcart_old,(3, dtset%natom))
119 : call xred2xcart(dtset%natom, rprimd, xcart, xred)
120 :
121 : write(message,'(2a)') ch10,' wvl_read: read wavefunctions from file.'
122 : call wrtout(std_out,message,'COLL')
123 :
124 : if (option > 0) then
125 : bandSize = wfs%ks%lzd%Glr%wfd%nvctr_c + 7 * wfs%ks%lzd%Glr%wfd%nvctr_f
126 : ! Read in the ABINIT way.
127 : if (wff%iomode == IO_MODE_FORTRAN .or. (wff%iomode == IO_MODE_FORTRAN_MASTER .and. wff%master==wff%me)) then
128 : ABI_MALLOC(psifscf,(wvl%Glr%d%n1i, wvl%Glr%d%n2i, wvl%Glr%d%n3i))
129 : do iBand = 1, dtset%mband * dtset%nsppol, 1
130 : call readonewave(wff%unwff, .false., iBand, me, &
131 : & wvl%Glr%d%n1, wvl%Glr%d%n2, wvl%Glr%d%n3, &
132 : & wvl%h(1), wvl%h(2), wvl%h(3), wvl%atoms, &
133 : & wfs%ks%lzd%Glr%wfd, xcart_old, xcart, &
134 : & wfs%ks%psi(bandSize * (iBand - me * wfs%ks%orbs%norbp - 1) + 1: &
135 : & bandSize * (iBand - me * wfs%ks%orbs%norbp - 1) + bandSize), &
136 : & wfs%ks%orbs%eval(iBand), psifscf)
137 : end do
138 : ABI_FREE(psifscf)
139 :
140 : else
141 : write(message,'(4a,i0,a)') ch10,&
142 : & ' wff%iomode argument is wrong,', ch10, &
143 : & ' awaited values are -1, 0 (or 3 if netcdf/etsf_io is available) but value = ', wff%iomode, '.'
144 : ABI_BUG(message)
145 : end if
146 : else
147 : call readmywaves(me, "wavefunctions", WF_FORMAT_NONE, wfs%ks%orbs, &
148 : & wvl%Glr%d%n1, wvl%Glr%d%n2, wvl%Glr%d%n3, &
149 : & wvl%h(1), wvl%h(2), wvl%h(3), wvl%atoms, &
150 : & xcart_old, xcart, wfs%ks%lzd%Glr%wfd, wfs%ks%psi)
151 : end if
152 :
153 : ABI_FREE(xcart)
154 : ABI_FREE(xcart_old)
155 : #else
156 0 : BIGDFT_NOTENABLED_ERROR()
157 : if (.false.) write(std_out,*) option,dtset%nstep,hdr0%ecut,hdr%ecut,mpi_enreg%nproc,wff%me,&
158 : & wfs%ks,wvl%h(1),rprimd(1,1),xred(1,1)
159 : #endif
160 :
161 0 : end subroutine wvl_read
162 : !!***
163 :
164 : !!****f* ABINIT/wvl_write
165 : !! NAME
166 : !! wvl_write
167 : !!
168 : !! FUNCTION
169 : !! Simple wrapper around the write disk methods of BigDFT for wavefunctions.
170 : !!
171 : !! INPUTS
172 : !! dtset <type(dataset_type)>=input variables.
173 : !! mpi_enreg=information about MPI parallelization
174 : !! option= -2 for write with BigDFT format,
175 : !! -1 for reading wavelets coefficients with BigDFT format,
176 : !! 2 for write,
177 : !! 1 for read.
178 : !! rprimd(3,3)=dimensional primitive translations in real space (bohr)
179 : !! wff <type(wffile_type)>=struct info for wavefunction
180 : !! wfs <type(wvl_wf_type)>=wavefunctions information for wavelets.
181 : !!
182 : !! OUTPUT
183 : !!
184 : !! SIDE EFFECTS
185 : !! xred(3,natom)=reduced dimensionless atomic coordinates
186 : !!
187 : !! SOURCE
188 :
189 0 : subroutine wvl_write(dtset, eigen, mpi_enreg, option, rprimd, wff, wfs, wvl, xred)
190 :
191 : #if defined HAVE_BIGDFT
192 : use BigDFT_API, only : writeonewave,writemywaves,WF_FORMAT_NONE
193 : #endif
194 : implicit none
195 :
196 : !Arguments -------------------------------
197 : !scalars
198 : integer, intent(in) :: option
199 : type(dataset_type), intent(in) :: dtset
200 : type(MPI_type), intent(in) :: mpi_enreg
201 : type(wffile_type),intent(in) :: wff
202 : type(wvl_wf_type), intent(in) :: wfs
203 : type(wvl_internal_type), intent(in) :: wvl
204 : !arrays
205 : real(dp), intent(in), target :: eigen(dtset%mband)
206 : real(dp), intent(in) :: rprimd(3, 3)
207 : real(dp), intent(in) :: xred(3, dtset%natom)
208 :
209 : !Local variables-------------------------------
210 : #if defined HAVE_BIGDFT
211 : character(len = 500) :: message
212 : integer :: comm,me
213 : integer :: iorb
214 : integer :: iseg, nseg, ipsi, npsi
215 : real(dp), allocatable :: xcart(:,:)
216 : #endif
217 :
218 : ! *********************************************************************
219 :
220 : #if defined HAVE_BIGDFT
221 :
222 : if (abs(option) /= 2) then
223 : write(message,'(a,a,a,i0,a)')&
224 : & ' Option argument is wrong,', ch10, &
225 : & ' awaited values are -2 or 2 but option = ', option, '.'
226 : ABI_BUG(message)
227 : end if
228 :
229 : comm=mpi_enreg%comm_wvl
230 : me=xmpi_comm_rank(comm)
231 : !Store xcart for each atom
232 : ABI_MALLOC(xcart,(3, dtset%natom))
233 : call xred2xcart(dtset%natom, rprimd, xcart, xred)
234 :
235 : write(message, '(a,a,a,a)' ) ch10,&
236 : & ' wvl_write: Write wavefunctions to file.'
237 : call wrtout(std_out,message,'COLL')
238 :
239 : if (option > 0) then
240 : ! Write in the ABINIT way.
241 : if (wff%iomode == IO_MODE_FORTRAN .or. (wff%iomode == IO_MODE_FORTRAN_MASTER .and. wff%master==wff%me)) then
242 : iseg = wfs%ks%lzd%Glr%wfd%nseg_c
243 : nseg = wfs%ks%lzd%Glr%wfd%nseg_c + wfs%ks%lzd%Glr%wfd%nseg_f
244 : ipsi = wfs%ks%lzd%Glr%wfd%nvctr_c
245 : npsi = wfs%ks%lzd%Glr%wfd%nvctr_c + 7 * wfs%ks%lzd%Glr%wfd%nvctr_f
246 : do iorb = 1, dtset%mband
247 : call writeonewave(wff%unwff, .false., iorb, wvl%Glr%d%n1, &
248 : & wvl%Glr%d%n2, wvl%Glr%d%n3, &
249 : & wvl%h(1), wvl%h(2), wvl%h(3), dtset%natom, &
250 : & xcart, wfs%ks%lzd%Glr%wfd%nseg_c, wfs%ks%lzd%Glr%wfd%nvctr_c, &
251 : & wfs%ks%lzd%Glr%wfd%keygloc(:,1:iseg), wfs%ks%lzd%Glr%wfd%keyvloc(1:iseg), wfs%ks%lzd%Glr%wfd%nseg_f, &
252 : & wfs%ks%lzd%Glr%wfd%nvctr_f, wfs%ks%lzd%Glr%wfd%keygloc(:, iseg + 1:nseg), &
253 : & wfs%ks%lzd%Glr%wfd%keyvloc(iseg + 1:nseg), &
254 : & wfs%ks%psi(npsi * (iorb - me * wfs%ks%orbs%norbp - 1) + 1: &
255 : & npsi * (iorb - me * wfs%ks%orbs%norbp - 1) + ipsi), &
256 : & wfs%ks%psi(npsi * (iorb - me * wfs%ks%orbs%norbp - 1) + ipsi + 1: &
257 : & npsi * (iorb - me * wfs%ks%orbs%norbp - 1) + npsi), &
258 : & wfs%ks%orbs%eval(iorb))
259 : end do
260 : else
261 : write(message,'(3a,i0,a)')&
262 : & ' wff%iomode argument is wrong,', ch10, &
263 : & ' awaited values are -1, 0 (or 3 if netcdf/etsf_io is available) but value = ', wff%iomode, '.'
264 : ABI_BUG(message)
265 : end if
266 : else
267 : ! Write in the BigDFT way.
268 : call writemywaves(me, "wavefunctions", WF_FORMAT_NONE, wfs%ks%orbs, &
269 : & wvl%Glr%d%n1, wvl%Glr%d%n2, wvl%Glr%d%n3, &
270 : & wvl%h(1), wvl%h(2), wvl%h(3),wvl%atoms, &
271 : & xcart, wfs%ks%lzd%Glr%wfd, wfs%ks%psi)
272 : end if
273 :
274 : ABI_FREE(xcart)
275 :
276 : #else
277 0 : BIGDFT_NOTENABLED_ERROR()
278 : if (.false.) write(std_out,*) option,dtset%nstep,mpi_enreg%nproc,wff%me,&
279 : & wfs%ks,wvl%h(1),eigen(1),rprimd(1,1),xred(1,1)
280 : #endif
281 :
282 0 : end subroutine wvl_write
283 : !!***
284 :
285 : end module m_wvl_rwwf
286 : !!***
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