Line data Source code
1 : !{\src2tex{textfont=tt}}
2 : !!****f* m_abi_linalg/abi_xorthonormalize
3 : !! NAME
4 : !! abi_xorthonormalize
5 : !!
6 : !! FUNCTION
7 : !! abi_xorthonormalize is the generic function for computing the
8 : !! overlap of two complex wavefunctions (for a given number of bands)
9 : !! and orthonormalizes it:
10 : !!
11 : !! COPYRIGHT
12 : !! Copyright (C) 2001-2026 ABINIT group (LNguyen,FDahm (CS), FBottin, GZ, AR, MT)
13 : !! This file is distributed under the terms of the
14 : !! GNU General Public License, see ~abinit/COPYING
15 : !! or http://www.gnu.org/copyleft/gpl.txt .
16 : !!
17 : !! SOURCE
18 :
19 : !!***
20 :
21 : !!****f* m_abi_linalg/xorthonormalize
22 : !! NAME
23 : !! xorthonormalize
24 : !!
25 : !! FUNCTION
26 : !! This routine computes the overlap of two complex wavefunctions (for a given number of bands)
27 : !! and orthonormalizes it:
28 : !! - Computes the products of two rectangular matrices
29 : !! containing the wavefunctions psi and S.psi (where S is the
30 : !! overlap (with the PAW terms if necessary)).
31 : !! - Does a Cholesky decomposition of this overlap
32 : !! - rotates the initial matrix blockvectorx by the triangular matrix to
33 : !! have an orthonormal set of wavefunctions
34 : !!
35 : !! INPUTS
36 : !! blockvectorbx = matrix of dimension (blocksize,vectsize)
37 : !! (e.g. block of overlap*wavefunction)
38 : !! blocksize = dimension of matrices (e.g number of bands)
39 : !! spaceComm = communicator used for MPI parallelization
40 : !! vectsize = dimension of matrices (e.g number of G vector)
41 : !!
42 : !! OUTPUT
43 : !! sqgram = Choleski decomposition of transpose(blockvector)*blockvectorx
44 : !!
45 : !! SIDE EFFECTS
46 : !! blockvectorx = on input, matrix of dimension (vectsize,blocksize)
47 : !! (e.g block of wavefunction)
48 : !! blockvectorx = on output, orthonormalized wavefunction.
49 : !!
50 : !!
51 : !! SOURCE
52 :
53 115668 : subroutine xorthonormalize(blockvectorx,blockvectorbx,blocksize,spaceComm,sqgram,vectsize,&
54 : & x_cplx,timopt,tim_xortho) ! optional arguments
55 :
56 : !Arguments ------------------------------------
57 : !scalars
58 : integer,intent(in) :: blocksize,vectsize,spaceComm,x_cplx
59 : integer, intent(in), optional :: timopt,tim_xortho
60 : !arrays
61 : real(dp),intent(in) :: blockvectorbx(vectsize,blocksize)
62 : real(dp),intent(inout) :: blockvectorx(vectsize,blocksize)
63 : real(dp),intent(out) :: sqgram(x_cplx*blocksize,blocksize)
64 :
65 : !Local variables-------------------------------
66 : real(dp) :: tsec(2)
67 : integer :: ierr,info
68 : character(len=500) :: message
69 : character, dimension(2) :: cparam
70 :
71 : ! *********************************************************************
72 :
73 57834 : if (present(tim_xortho).and.present(timopt)) then
74 57834 : if(abs(timopt)==3) then
75 0 : call timab(tim_xortho,1,tsec)
76 : end if
77 : end if
78 :
79 57834 : cparam(1)='t'
80 57834 : cparam(2)='c'
81 :
82 : call abi_xgemm(cparam(x_cplx),'n',blocksize,blocksize,vectsize,cone,blockvectorx,&
83 57834 : & vectsize,blockvectorbx,vectsize,czero,sqgram,blocksize,x_cplx=x_cplx)
84 :
85 57834 : call xmpi_sum(sqgram,spaceComm,ierr)
86 :
87 : !Cholesky factorization of sqgram (ouside upper Triangular of sqgram)
88 57834 : call abi_xpotrf('u',blocksize,sqgram,blocksize,info,x_cplx=x_cplx)
89 :
90 57834 : if (info /= 0 ) then
91 0 : write(message,'(a,i0)')'abi_xpotrf, info=',info
92 0 : ABI_ERROR(message)
93 : end if
94 :
95 : !Find X X*sqgram=blockvectorx
96 : call abi_xtrsm('r','u','n','n',vectsize,blocksize,cone,sqgram,blocksize,&
97 57834 : & blockvectorx,vectsize,x_cplx=x_cplx)
98 :
99 57834 : if (present(tim_xortho).and.present(timopt)) then
100 57834 : if(abs(timopt)==3) then
101 0 : call timab(tim_xortho,2,tsec)
102 : end if
103 : end if
104 :
105 57834 : end subroutine xorthonormalize
106 : !!***
107 :
108 : !!****f* ABINIT/ortho_reim
109 : !! NAME
110 : !! ortho_reim
111 : !!
112 : !! FUNCTION
113 : !! This routine computes the overlap of two wavefunctions (for a given number of bands)
114 : !! and orthonormalizes it:
115 : !! - Computes the products of two rectangular matrices
116 : !! containing the wavefunctions psi and S.psi (where S is the
117 : !! overlap (with the PAW terms if necessary)).
118 : !! - Does a Cholesky decomposition of this overlap
119 : !! - rotates the initial matrix blockvectorx by the triangular matrix to
120 : !! have an orthonormal set of wavefunctions
121 : !!
122 : !! This version operates on arrays in which the real and the imaginary part
123 : !! are packed together (real parts first, them imaginary parts), used when istwfk=2
124 : !!
125 : !! INPUTS
126 : !! blockvectorbx = matrix of dimension (blocksize,vectsize)
127 : !! (e.g. block of overlap*wavefunction)
128 : !! blocksize = dimension of matrices (e.g number of bands)
129 : !! spaceComm = communicator used for MPI parallelization
130 : !! vectsize = dimension of matrices (e.g number of G vector)
131 : !!
132 : !! OUTPUT
133 : !! sqgram = Choleski decomposition of transpose(blockvector)*blockvectorx
134 : !!
135 : !! SIDE EFFECTS
136 : !! blockvectorx = on input, matrix of dimension (vectsize,blocksize)
137 : !! (e.g block of wavefunction)
138 : !! blockvectorx = on output, orthonormalized wavefunction.
139 : !!
140 : !! SOURCE
141 :
142 0 : subroutine ortho_reim(blockvectorx,blockvectorbx,blocksize,spaceComm,sqgram,vectsize)
143 :
144 : !Arguments ------------------------------------
145 : !scalars
146 : integer,intent(in) :: blocksize,vectsize,spaceComm
147 : !arrays
148 : real(dp),intent(in) :: blockvectorbx(vectsize,blocksize)
149 : real(dp),intent(inout) :: blockvectorx(vectsize,blocksize)
150 : real(dp),intent(out) :: sqgram(blocksize,blocksize)
151 :
152 : !Local variables-------------------------------
153 : !scalars
154 : integer :: ierr,info
155 : character(len=500) :: message
156 :
157 : ! *********************************************************************
158 :
159 : call abi_xgemm('t','n',blocksize,blocksize,vectsize,cone,blockvectorx,&
160 0 : & vectsize,blockvectorbx,vectsize,czero,sqgram,blocksize)
161 :
162 0 : call xmpi_sum(sqgram,spaceComm,ierr)
163 :
164 : !Cholesky factorization of sqgram (ouside upper Triangular of sqgram)
165 0 : call abi_d2zpotrf('u',blocksize,sqgram,blocksize,info) !vz_d
166 :
167 0 : if (info /= 0 ) then
168 0 : write(message,'(a,i0)')'dpotrf, info=',info
169 0 : ABI_ERROR(message)
170 : end if
171 :
172 : !Find X X*sqgram=blockvectorx
173 0 : call abi_xtrsm('r','u','n','n',vectsize,blocksize,one,sqgram,blocksize,blockvectorx,vectsize)
174 :
175 0 : end subroutine ortho_reim
176 : !!***
177 :
178 :
179 : !!****f* ABINIT/zorthonormalize
180 : !! NAME
181 : !! zorthonormalize
182 : !!
183 : !! FUNCTION
184 : !! This routine computes the overlap of two complex wavefunctions (for a given number of bands)
185 : !! and orthonormalizes it:
186 : !! - Computes the products of two rectangular matrices
187 : !! containing the wavefunctions psi and S.psi (where S is the
188 : !! overlap (with the PAW terms if necessary)).
189 : !! - Does a Cholesky decomposition of this overlap
190 : !! - rotates the initial matrix blockvectorx by the triangular matrix to
191 : !! have an orthonormal set of wavefunctions
192 : !!
193 : !! INPUTS
194 : !! blockvectorbx = matrix of dimension (blocksize,vectsize)
195 : !! (e.g. block of overlap*wavefunction)
196 : !! blocksize = dimension of matrices (e.g number of bands)
197 : !! spaceComm = communicator used for MPI parallelization
198 : !! vectsize = dimension of matrices (e.g number of G vector)
199 : !!
200 : !! OUTPUT
201 : !! sqgram = Choleski decomposition of transpose(blockvector)*blockvectorx
202 : !!
203 : !! SIDE EFFECTS
204 : !! blockvectorx = on input, matrix of dimension (vectsize,blocksize)
205 : !! (e.g block of wavefunction)
206 : !! blockvectorx = on output, orthonormalized wavefunction.
207 : !!
208 : !!
209 : !! SOURCE
210 :
211 32 : subroutine zorthonormalize(blockvectorx,blockvectorbx,blocksize,spaceComm,sqgram,vectsize)
212 :
213 : !Arguments ------------------------------------
214 : !scalars
215 : integer,intent(in) :: blocksize,spaceComm,vectsize
216 : !arrays
217 : complex(dp),intent(in) :: blockvectorbx(vectsize,blocksize)
218 : complex(dp),intent(inout) :: blockvectorx(vectsize,blocksize)
219 : complex(dp),intent(out) :: sqgram(blocksize,blocksize)
220 :
221 : !Local variables-------------------------------
222 : !scalars
223 : integer :: ierr,info
224 : character(len=500) :: message
225 :
226 : ! *********************************************************************
227 :
228 : call abi_xgemm('c','n',blocksize,blocksize,vectsize,cone,blockvectorx,&
229 32 : & vectsize,blockvectorbx,vectsize,czero,sqgram,blocksize)
230 :
231 32 : call xmpi_sum(sqgram,spaceComm,ierr)
232 :
233 32 : call abi_xpotrf('u',blocksize,sqgram,blocksize,info)
234 :
235 32 : if (info /= 0 ) then
236 0 : write(message,'(a,i0)')'zpotrf, info=',info
237 0 : ABI_ERROR(message)
238 : end if
239 :
240 32 : call abi_xtrsm('r','u','n','n',vectsize,blocksize,cone,sqgram,blocksize,blockvectorx,vectsize)
241 :
242 32 : end subroutine zorthonormalize
243 : !!***
244 :
|
