1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
|
____________________________________________________________
** CHANGES ALONG Javier Junquera's Wannier branch
------------------------------------------------------------
------------------------------------------------------------
2013-12-04 Javier Junquera trunk-438--radfunc-5--wannier-4
The parallelization of the interface with Wannier90 has finished.
This version runs the test ranging from number 1 to number 12 distributed
with the Wannier90 suite, and the results are perfectly compatible with
those obtained using QuantumEspresso
added:
Src/reordpsi.F
modified:
Src/Makefile
Src/alloc.F90
Src/amn.F90
Src/compute_pw_matrix.F90
Src/m_digest_nnkp.F90
Src/m_noccbands.f
Src/m_overkkneig.F90
Src/m_trialorbitalclass.f90
Src/mmn.F90
Src/mneighb.f
Src/siesta2wannier90.F90
Src/siesta_analysis.F
Src/siesta_options.F90
Src/write_inp_wannier.F90
------------------------------------------------------------
2013-08-02 Alberto Garcia trunk-438--radfunc-5--wannier-3
Move wannier analysis to 'siesta_analysis'. Reinstate call to siesta_end
A previous patch had removed the call to siesta_end in the main program.
It has been re-instated.
The call to siesta2wannier90 has been moved to 'siesta_analysis'. In
case the user requests a local_DOS calculation (which destroys the scf
DM), the new call is placed just before that section.
modified:
Src/Makefile
Src/siesta.F
Src/siesta_analysis.F
------------------------------------------------------------
2013-08-01 Javier Junquera trunk-438--radfunc-5--wannier-2
Complete the SIESTA-WANNIER90 interface
* Use the new function registry.
* Added a new test
removed:
Src/initswan.F90
Src/parallelsubswan.F90
Src/trialOrbitalClass.f90
added:
Src/m_overkkneig.F90
Src/write_inp_wannier.F90
Tests/wannier/
Tests/wannier/kremik.fdf
Tests/wannier/kremik.nnkp
modified:
Src/Makefile
Src/alloc.F90
Src/amn.F90
Src/compute_pw_matrix.F90
Src/m_trialorbitalclass.f90
Src/matel_registry.F90
Src/mmn.F90
Src/register_rfs.F90
Src/siesta2wannier90.F90
------------------------------------------------------------
2013-07-09 14:30 GMT Alberto Garcia trunk-438--radfunc-5--wannier-1
Merge with trunk-register-5 to pull in registry for new matel
(A. Garcia)
This merge pulled in also the trunk changes up to 438 (see CHANGES).
See Docs/radfunc.CHANGES for details about the registry.
NOTE: the functionality of the module "trialorbitalClass" is duplicated, but
the two versions are not really compatible. One of them should be chosen once
and for all.
------------------------------------------------------------
2013-07-09 14:10 GMT Javier Junquera trunk-434--wannier-1
Implementation of the interface between Siesta and Wannier90
(Javier Junquera)
Commited by A. Garcia (See description below)
added:
Src/amn.F90
Src/broadcast_projections.F
Src/compute_pw_matrix.F90
Src/delk.F
Src/initswan.F90
Src/m_digest_nnkp.F90
Src/m_noccbands.f
Src/m_planewavematrix.F90
Src/m_planewavematrixvar.F90
Src/m_trialorbitalclass.f90
Src/m_writedelk.F
Src/mmn.F90
Src/parallelsubswan.F90
Src/siesta2wannier90.F90
modified:
Src/Makefile
Src/atom.F
Src/dhscf.F
Src/diagpol.f
Src/grdsam.F
Src/ksv.f
Src/local_DOS.F
Src/m_mpi_utils.F
Src/mesh.F
Src/meshdscf.F
Src/meshsubs.F
Src/savepsi.F
Src/setup_hamiltonian.F
Src/siesta.F
Src/siesta_analysis.F
Src/siesta_options.F90
-----------------------------------------------------------------------
Description of the changes
-----------------------------------------------------------------------
--------------------------------
In m_planewavematrix.F90
--------------------------------
New module that contains all the ingredients to compute the matrix elements
of a plane wave in the grid.
--------------------------------
In dhscf.F:
--------------------------------
New argument in the call to dhscf:
C integer isigneikr : Switch which fixes whether the matrix elements
C of exp(i k r) are calculated or not.
C 0 = not computed.
C 1 = compute the matrix elements of exp(i k r).
C -1 = compute the matrix elements of exp(-i k r).
New call to the subroutine delk, where the matrix elements
of a plane wave are computed in real space.
--------------------------------
In grdsam.F:
--------------------------------
The calls to dhscf have been modified adding the
new variable isigneikr in the list of arguments.
Since the matrix elements of the plane wave are not required
during the normal self-consistent-cicle,
isigneikr is always set up to zero in grdsam.F
--------------------------------
In local_DOS.F:
--------------------------------
The calls to dhscf have been modified adding the
new variable isigneikr in the list of arguments.
Since the matrix elements of the plane wave are not required
to compute the local DOS,
isigneikr is set up to zero in local_DOS.F
--------------------------------
In setup_hamiltonian.F
--------------------------------
New variable:
integer:: isigneikr ! Calculate matrix element of a plane wave exp(ikr)
! 0 => no,
! 1 => calculate exp(ikr)
! -1 => calculate exp(-ikr)
The calls to dhscf have been modified adding the
new variable iexpikr in the list of arguments.
Since the matrix elements of the plane wave are not required
during the normal self-consistent-cicle,
isigneikr is set up to zero in setup_hamiltonian.F
--------------------------------
In siesta_analysis.F
--------------------------------
The call to dhscf have been modified adding the
new variable isigneikr in the list of arguments.
Since the matrix elements of the plane wave are not required
for the analysis,
isigneikr is set up to zero in siesta_analysis.F
--------------------------------
In mesh.F:
--------------------------------
A new variable, iatfold, is defined in the module mesh.
This is an integer variable of dimension 3 * number of atoms in the supercell.
It is defined and computed in InitAtomMesh (subroutine meshsubs.F, see below)
independently of whether the finite field
capability is used or not. The computational cost in CPU time and memory
is negligeable, though.
In the subroutine setupExtMesh, the variable nem is deleted
from the list of internal variables and introduced as a module variable.
It is defined in module mesh.
--------------------------------
In meshsubs.F:
--------------------------------
A new variable, iatfold, is defined in the module mesh.
This is an integer variable of dimension 3 * number of atoms in the supercell.
It is defined and computed independently of whether the finite field
capability is used or not. The computational cost in CPU time and memory
is negligeable, though.
The variable is allocated and computed in the subroutine InitAtomMesh
This variable stores the supercell vector required to fold the position
of an atom back into the unit cell.
--------------------------------
In meshdscf.F
--------------------------------
New subroutine matrixMtoOC.
This is a copy of matrixMtoO, but modified to handle complex matrices.
--------------------------------
In m_mpi_utils.F
--------------------------------
New subruoutine broadcast_vvv_int added.
This is required to broadcast the array nnfolding readed from the .nnkp file
--------------------------------
In delk.f
--------------------------------
New subroutine where the matrix elements of a plane wave are
computed in real space.
The matrix elements of a plane wave in a basis of numerical
atomic orbitals are computed in the grid, instead of in
the former approach implemented by Daniel Sanchez-Portal,
where a Taylor expansion of the plane wave was made assuming
small values of the exponent:
exp(i k r) \sim 1 + i k r
The reason for this change is the fact that, within the new
algorithm, there is no reason to assume that k (or more precisely
the vector between consecutive k-points \Delta k)
would be small enough to justify the cut of the Taylor expansion.
Remember that, in the algorithm described by I. Souza et al.,
the larger the number of k-points (that is, the smaller the
interval between neighboring points) the smaller the value of the
threshold energy for Zener tunneling
[see the end of the first paragraph in the
left column of the third page of the paper by
I. Souza et al., Phys. Rev. Lett. 89, 117602 (2002)].
Parallelization issues:
If vmat is parallelized, delk should work as well, since the
basic loops are maintained without any change.
|