Line data Source code
1 : !!****m* ABINIT/m_wvl_projectors
2 : !! NAME
3 : !! m_wvl_projectors
4 : !!
5 : !! FUNCTION
6 : !!
7 : !!
8 : !! COPYRIGHT
9 : !! Copyright (C) 2008-2026 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_projectors
23 :
24 : use defs_basis
25 : use defs_wvltypes
26 : use m_errors
27 : use m_abicore
28 : use m_atomdata
29 :
30 : use defs_datatypes, only : pseudopotential_type
31 : use m_geometry, only : xred2xcart
32 :
33 : implicit none
34 :
35 : private
36 : !!***
37 :
38 : public :: wvl_projectors_set
39 : public :: wvl_projectors_free
40 : !!***
41 :
42 : contains
43 : !!***
44 :
45 : !!****f* ABINIT/wvl_projectors_set
46 : !!
47 : !! NAME
48 : !! wvl_projectors_set
49 : !!
50 : !! FUNCTION
51 : !! Allocate and compute the access keys for the projectors when the positions
52 : !! of the atoms are given. The array to store projectors
53 : !! is also allocated, use wvl_projectors_free() to free them after use.
54 : !!
55 : !! INPUTS
56 : !! dtset <type(dataset_type)>=internal variables used by wavelets, describing
57 : !! | wvl_internal=desciption of the wavelet box.
58 : !! | natom=number of atoms.
59 : !! mpi_enreg=information about MPI parallelization
60 : !! psps <type(pseudopotential_type)>=variables related to pseudopotentials
61 : !! rprimd(3,3)=dimensional primitive translations in real space (bohr)
62 : !! xred(3,natom)=reduced dimensionless atomic coordinates
63 : !!
64 : !! OUTPUT
65 : !! proj <type(wvl_projector_type)>=projectors information for wavelets.
66 : !! | keys=its access keys for compact storage.
67 : !!
68 : !! SIDE EFFECTS
69 : !!
70 : !! SOURCE
71 :
72 0 : subroutine wvl_projectors_set(me, natom, proj, psps, rprimd, wfs, wvl, wvl_frmult, xred)
73 :
74 : #if defined HAVE_BIGDFT
75 : use BigDFT_API, only: createProjectorsArrays, wvl_timing => timing
76 : #endif
77 :
78 : !Arguments ------------------------------------
79 : !scalars
80 : integer, intent(in) :: natom, me
81 : real(dp), intent(in) :: wvl_frmult
82 : type(pseudopotential_type),intent(in) :: psps
83 : type(wvl_projectors_type),intent(inout) :: proj
84 : type(wvl_wf_type),intent(in) :: wfs
85 : type(wvl_internal_type), intent(in) :: wvl
86 : !arrays
87 : real(dp),intent(in) :: rprimd(3,3),xred(3,natom)
88 :
89 : !Local variables-------------------------------
90 : !scalars
91 : #if defined HAVE_BIGDFT
92 : integer :: idata
93 : logical,parameter :: wvl_debug=.false.
94 : character(len=500) :: message
95 : !arrays
96 : real(dp),allocatable :: xcart(:,:)
97 : #endif
98 :
99 : ! *********************************************************************
100 :
101 : #if defined HAVE_BIGDFT
102 : !Consistency checks, are all pseudo true GTH pseudo with geometric information?
103 : do idata = 1, psps%npsp, 1
104 : if (.not. psps%gth_params%set(idata)) then
105 : write(message, '(a,a,a,a,I0,a,a,a)' ) ch10,&
106 : & ' wvl_projectors_set : consistency checks failed,', ch10, &
107 : & ' no GTH parameters found for type number ', idata, '.', ch10, &
108 : & ' Check your input pseudo files.'
109 : ABI_ERROR(message)
110 : end if
111 : if (.not. psps%gth_params%hasGeometry(idata)) then
112 : write(message, '(a,a,a,a,a,a)' ) ch10,&
113 : & ' wvl_projectors_set : consistency checks failed,', ch10, &
114 : & ' the given GTH parameters has no geometry information.', ch10, &
115 : & ' Upgrade your input pseudo files to GTH with geometric informatoins.'
116 : ABI_ERROR(message)
117 : end if
118 : end do
119 :
120 : if (wvl_debug) then
121 : call wvl_timing(me,'CrtProjectors ','ON')
122 : end if
123 :
124 : !Store xcart for each atom
125 : ABI_MALLOC(xcart,(3, natom))
126 : call xred2xcart(natom, rprimd, xcart, xred)
127 : call createProjectorsArrays(wfs%ks%Lzd%Glr,xcart,wvl%atoms,wfs%ks%orbs,&
128 : psps%gth_params%radii_cf,wvl_frmult,wvl_frmult,wvl%h(1),wvl%h(2),&
129 : wvl%h(3),.false.,proj%nlpsp,proj%G)
130 : write(message, '(a,a,a,a,I0)' ) ch10,&
131 : & ' wvl_projectors_set : allocate projectors data,', ch10, &
132 : & ' size of the compressed array: ', proj%nlpsp%nprojel
133 : call wrtout(std_out,message,'COLL')
134 :
135 : !Deallocations
136 : ABI_FREE(xcart)
137 :
138 : if (wvl_debug) then
139 : call wvl_timing(me,'CrtProjectors ','OF')
140 : end if
141 :
142 : #else
143 0 : BIGDFT_NOTENABLED_ERROR()
144 : if (.false.) write(std_out,*) natom,me,wvl_frmult,psps%npsp,proj%nlpsp,wfs%ks,wvl%h(1),&
145 : & rprimd(1,1),xred(1,1)
146 : #endif
147 :
148 0 : end subroutine wvl_projectors_set
149 : !!***
150 :
151 : !!****f* ABINIT/wvl_projectors_free
152 : !!
153 : !! NAME
154 : !! wvl_projectors_free
155 : !!
156 : !! FUNCTION
157 : !! Freeing routine.
158 : !!
159 : !! INPUTS
160 : !!
161 : !! OUTPUT
162 : !!
163 : !! SIDE EFFECTS
164 : !! proj <type(wvl_projectors_type)>=projectors information in a wavelet basis.
165 : !!
166 : !! SOURCE
167 :
168 0 : subroutine wvl_projectors_free(proj)
169 :
170 : #if defined HAVE_BIGDFT
171 : use BigDFT_API, only : free_DFT_PSP_projectors,deallocate_gwf
172 : #endif
173 :
174 : !Arguments ------------------------------------
175 : !scalars
176 : type(wvl_projectors_type),intent(inout) :: proj
177 :
178 : !Local variables -------------------------
179 : #if defined HAVE_BIGDFT
180 : integer :: ii
181 : #endif
182 :
183 : ! *********************************************************************
184 :
185 : #if defined HAVE_BIGDFT
186 :
187 : call free_DFT_PSP_projectors(proj%nlpsp)
188 :
189 : if (allocated(proj%G)) then
190 : do ii=1,size(proj%G)
191 : ! MT dec 2014: cannot call bigdft deallocation routine
192 : ! because content of proj%G datastructure was created
193 : ! without f_malloc (without memory profiling).
194 : ! call deallocate_gwf(proj%G(ii))
195 : if (associated(proj%G(ii)%ndoc)) then
196 : ABI_FREE(proj%G(ii)%ndoc)
197 : end if
198 : if (associated(proj%G(ii)%nam)) then
199 : ABI_FREE(proj%G(ii)%nam)
200 : end if
201 : if (associated(proj%G(ii)%nshell)) then
202 : ABI_FREE(proj%G(ii)%nshell)
203 : end if
204 : if (associated(proj%G(ii)%psiat)) then
205 : ABI_FREE(proj%G(ii)%psiat)
206 : end if
207 : if (associated(proj%G(ii)%xp)) then
208 : ABI_FREE(proj%G(ii)%xp)
209 : end if
210 : end do
211 : ABI_FREE(proj%G)
212 : end if
213 :
214 : #else
215 0 : BIGDFT_NOTENABLED_ERROR()
216 : if (.false.) write(std_out,*) proj%nlpsp
217 : #endif
218 :
219 0 : end subroutine wvl_projectors_free
220 : !!***
221 :
222 : end module m_wvl_projectors
223 : !!***
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