1"""
2The ASE Calculator for OpenMX <http://www.openmx-square.org>: Python interface
3to the software package for nano-scale material simulations based on density
4functional theories.
5    Copyright (C) 2017 Charles Thomas Johnson, JaeHwan Shim and JaeJun Yu
6
7    This program is free software: you can redistribute it and/or modify
8    it under the terms of the GNU Lesser General Public License as published by
9    the Free Software Foundation, either version 2.1 of the License, or
10    (at your option) any later version.
11
12    This program is distributed in the hope that it will be useful,
13    but WITHOUT ANY WARRANTY; without even the implied warranty of
14    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
15    GNU Lesser General Public License for more details.
16
17    You should have received a copy of the GNU Lesser General Public License
18    along with ASE.  If not, see <http://www.gnu.org/licenses/>.
19"""
20
21# Dictionary containing information about the LCAO datasets
22# The keys are the chemical symbol of the atom. The value of 'orbitals used'
23# is list of integers which correspond to the number of 's', 'p', 'd' and 'f'
24# orbitals used respectively.
25# Information was brought from the http://www.jaist.ac.jp/~t-ozaki/vps_pao2013/
26
27default_dictionary = {
28    'H': {
29           'cutoff radius': 6,
30           'orbitals used': [3, 2],
31           'pseudo-potential suffix': ''
32          },
33    'He': {
34        'cutoff radius': 8,
35        'orbitals used': [2, 2, 1],
36        'pseudo-potential suffix': ''
37    },
38    'Li': {
39        'cutoff radius': 10,
40        'orbitals used': [3, 3, 2],
41        'pseudo-potential suffix': ''
42    },
43    'Be': {
44        'cutoff radius': 8,
45        'orbitals used': [3, 2],
46        'pseudo-potential suffix': ''
47    },
48    'B': {
49        'cutoff radius': 8,
50        'orbitals used': [2, 2, 1],
51        'pseudo-potential suffix': ''
52    },
53    'C': {
54        'cutoff radius': 6,
55        'orbitals used': [2, 2, 1],
56        'pseudo-potential suffix': ''
57    },
58    'N': {
59        'cutoff radius': 6,
60        'orbitals used': [3, 3, 2, 1],
61        'pseudo-potential suffix': ''
62    },
63    'O': {
64        'cutoff radius': 6,
65        'orbitals used': [3, 3, 2],
66        'pseudo-potential suffix': ''
67    },
68    'F': {
69        'cutoff radius': 6,
70        'orbitals used': [2, 2, 1],
71        'pseudo-potential suffix': ''
72    },
73    'Ne': {
74        'cutoff radius': 9,
75        'orbitals used': [3, 2, 2],
76        'pseudo-potential suffix': ''
77    },
78    'Na': {
79        'cutoff radius': 11,
80        'orbitals used': [3, 3, 2],
81        'pseudo-potential suffix': ''
82    },
83    'Mg': {
84        'cutoff radius': 9,
85        'orbitals used': [3, 3, 2],
86        'pseudo-potential suffix': ''
87    },
88    'Al': {
89        'cutoff radius': 8,
90        'orbitals used': [4, 4, 2],
91        'pseudo-potential suffix': ''
92    },
93    'Si': {
94        'cutoff radius': 8,
95        'orbitals used': [2, 2, 1],
96        'pseudo-potential suffix': ''
97    },
98    'P': {
99        'cutoff radius': 8,
100        'orbitals used': [4, 3, 3, 2],
101        'pseudo-potential suffix': ''
102    },
103    'S': {
104        'cutoff radius': 8,
105        'orbitals used': [4, 3, 3, 2],
106        'pseudo-potential suffix': ''
107    },
108    'Cl': {
109        'cutoff radius': 8,
110        'orbitals used': [2, 2, 1],
111        'pseudo-potential suffix': ''
112    },
113    'Ar': {
114        'cutoff radius': 9,
115        'orbitals used': [3, 2, 2, 1],
116        'pseudo-potential suffix': ''
117    },
118    'K': {
119        'cutoff radius': 12,
120        'orbitals used': [4, 3, 3, 1],
121        'pseudo-potential suffix': ''
122    },
123    'Ca': {
124        'cutoff radius': 11,
125        'orbitals used': [4, 3, 2],
126        'pseudo-potential suffix': ''
127    },
128    'Sc': {
129        'cutoff radius': 9,
130        'orbitals used': [4, 3, 2],
131        'pseudo-potential suffix': ''
132    },
133    'Ti': {
134        'cutoff radius': 9,
135        'orbitals used': [3, 3, 3, 1],
136        'pseudo-potential suffix': ''
137    },
138    'V': {
139        'cutoff radius': 8,
140        'orbitals used': [3, 3, 3, 1],
141        'pseudo-potential suffix': ''
142    },
143    'Cr': {
144        'cutoff radius': 8,
145        'orbitals used': [3, 3, 2],
146        'pseudo-potential suffix': ''
147    },
148    'Mn': {
149        'cutoff radius': 8,
150        'orbitals used': [3, 3, 3, 1],
151        'pseudo-potential suffix': ''
152    },
153    'Fe': {
154        'cutoff radius': 8,
155        'orbitals used': [3, 3, 2],
156        'pseudo-potential suffix': 'S'
157    },
158    'Co': {
159        'cutoff radius': 8,
160        'orbitals used': [3, 4, 3, 2],
161        'pseudo-potential suffix': 'S'
162    },
163    'Ni': {
164        'cutoff radius': 8,
165        'orbitals used': [4, 4, 3, 2],
166        'pseudo-potential suffix': 'S'
167    },
168    'Cu': {
169        'cutoff radius': 8,
170        'orbitals used': [2, 2, 2],
171        'pseudo-potential suffix': 'S'
172    },
173    'Zn': {
174        'cutoff radius': 6,
175        'orbitals used': [3, 3, 2, 2],
176        'pseudo-potential suffix': 'S'
177    },
178    'Ga': {
179        'cutoff radius': 7,
180        'orbitals used': [2, 2, 2],
181        'pseudo-potential suffix': ''
182    },
183    'Ge': {
184        'cutoff radius': 7,
185        'orbitals used': [3, 3, 3, 2],
186        'pseudo-potential suffix': ''
187    },
188    'As': {
189        'cutoff radius': 7,
190        'orbitals used': [2, 2, 2, 1],
191        'pseudo-potential suffix': ''
192    },
193    'Se': {
194        'cutoff radius': 9,
195        'orbitals used': [3, 3, 3, 2],
196        'pseudo-potential suffix': ''
197    },
198    'Br': {
199        'cutoff radius': 9,
200        'orbitals used': [3, 3, 3, 2],
201        'pseudo-potential suffix': ''
202    },
203    'Kr': {
204        'cutoff radius': 9,
205        'orbitals used': [3, 3, 3, 2],
206        'pseudo-potential suffix': ''
207    },
208    'Rb': {
209        'cutoff radius': 9,
210        'orbitals used': [3, 3, 3, 2],
211        'pseudo-potential suffix': ''
212    },
213    'Sr': {
214        'cutoff radius': 9,
215        'orbitals used': [3, 3, 3, 2],
216        'pseudo-potential suffix': ''
217    },
218    'Y': {
219        'cutoff radius': 9,
220        'orbitals used': [3, 3, 3, 2],
221        'pseudo-potential suffix': ''
222    },
223    'Zr': {
224        'cutoff radius': 9,
225        'orbitals used': [3, 3, 3, 2],
226        'pseudo-potential suffix': ''
227    },
228    'Nb': {
229        'cutoff radius': 9,
230        'orbitals used': [3, 3, 3, 2],
231        'pseudo-potential suffix': ''
232    },
233    'Mo': {
234        'cutoff radius': 9,
235        'orbitals used': [3, 3, 3, 2],
236        'pseudo-potential suffix': ''
237    },
238    'Tc': {
239        'cutoff radius': 9,
240        'orbitals used': [3, 3, 3, 2],
241        'pseudo-potential suffix': ''
242    },
243    'Ru': {
244        'cutoff radius': 9,
245        'orbitals used': [3, 3, 3, 2],
246        'pseudo-potential suffix': ''
247    },
248    'Rh': {
249        'cutoff radius': 9,
250        'orbitals used': [3, 3, 3, 2],
251        'pseudo-potential suffix': ''
252    },
253    'Pd': {
254        'cutoff radius': 9,
255        'orbitals used': [3, 3, 3, 2],
256        'pseudo-potential suffix': ''
257    },
258    'Ag': {
259        'cutoff radius': 9,
260        'orbitals used': [3, 3, 3, 2],
261        'pseudo-potential suffix': ''
262    },
263    'Cd': {
264        'cutoff radius': 9,
265        'orbitals used': [3, 3, 3, 2],
266        'pseudo-potential suffix': ''
267    },
268    'In': {
269        'cutoff radius': 9,
270        'orbitals used': [3, 3, 3, 2],
271        'pseudo-potential suffix': ''
272    },
273    'Sn': {
274        'cutoff radius': 9,
275        'orbitals used': [3, 3, 3, 2],
276        'pseudo-potential suffix': ''
277    },
278    'Sb': {
279        'cutoff radius': 9,
280        'orbitals used': [3, 3, 3, 2],
281        'pseudo-potential suffix': ''
282    },
283    'Te': {
284        'cutoff radius': 9,
285        'orbitals used': [3, 3, 3, 2],
286        'pseudo-potential suffix': ''
287    },
288    'I': {
289        'cutoff radius': 9,
290        'orbitals used': [3, 3, 3, 2],
291        'pseudo-potential suffix': ''
292    },
293    'Xe': {
294        'cutoff radius': 9,
295        'orbitals used': [3, 3, 3, 2],
296        'pseudo-potential suffix': ''
297    },
298    'Cs': {
299        'cutoff radius': 9,
300        'orbitals used': [3, 3, 3, 2],
301        'pseudo-potential suffix': ''
302    },
303    'Ba': {
304        'cutoff radius': 9,
305        'orbitals used': [3, 3, 3, 2],
306        'pseudo-potential suffix': ''
307    },
308    'Hf': {
309        'cutoff radius': 9,
310        'orbitals used': [3, 3, 3, 2],
311        'pseudo-potential suffix': ''
312    },
313    'Ta': {
314        'cutoff radius': 9,
315        'orbitals used': [3, 3, 3, 2],
316        'pseudo-potential suffix': ''
317    },
318    'W': {
319        'cutoff radius': 9,
320        'orbitals used': [3, 3, 3, 2],
321        'pseudo-potential suffix': ''
322    },
323    'Re': {
324        'cutoff radius': 9,
325        'orbitals used': [3, 3, 3, 2],
326        'pseudo-potential suffix': ''
327    },
328    'Os': {
329        'cutoff radius': 9,
330        'orbitals used': [3, 3, 3, 2],
331        'pseudo-potential suffix': ''
332    },
333    'Ir': {
334        'cutoff radius': 9,
335        'orbitals used': [3, 3, 3, 2],
336        'pseudo-potential suffix': ''
337    },
338    'Pt': {
339        'cutoff radius': 9,
340        'orbitals used': [3, 3, 3, 2],
341        'pseudo-potential suffix': ''
342    },
343    'Au': {
344        'cutoff radius': 9,
345        'orbitals used': [3, 3, 3, 2],
346        'pseudo-potential suffix': ''
347    },
348    'Hg': {
349        'cutoff radius': 9,
350        'orbitals used': [3, 3, 3, 2],
351        'pseudo-potential suffix': ''
352    },
353    'Tl': {
354        'cutoff radius': 9,
355        'orbitals used': [3, 3, 3, 2],
356        'pseudo-potential suffix': ''
357    },
358    'Pb': {
359        'cutoff radius': 9,
360        'orbitals used': [3, 3, 3, 2],
361        'pseudo-potential suffix': ''
362    },
363    'Bi': {
364        'cutoff radius': 9,
365        'orbitals used': [3, 3, 3, 2],
366        'pseudo-potential suffix': ''
367    },
368    'Po': {
369        'cutoff radius': 9,
370        'orbitals used': [3, 3, 3, 2],
371        'pseudo-potential suffix': ''
372    },
373    'Rn': {
374        'cutoff radius': 9,
375        'orbitals used': [3, 3, 3, 2],
376        'pseudo-potential suffix': ''
377    },
378    'Nd': {
379        'cutoff radius': 9,
380        'orbitals used': [3, 3, 3, 2],
381        'pseudo-potential suffix': ''
382    },
383    'Sm': {
384        'cutoff radius': 9,
385        'orbitals used': [3, 3, 3, 2],
386        'pseudo-potential suffix': ''
387    },
388    'Dy': {
389        'cutoff radius': 9,
390        'orbitals used': [3, 3, 3, 2],
391        'pseudo-potential suffix': ''
392    },
393    'Ho': {
394        'cutoff radius': 9,
395        'orbitals used': [3, 3, 3, 2],
396        'pseudo-potential suffix': ''
397    },
398    'Lu': {
399        'cutoff radius': 9,
400        'orbitals used': [3, 3, 3, 2],
401        'pseudo-potential suffix': ''
402    }
403}
404
405default_kpath = [
406    {
407        'kpts': 20,
408        'start_point': (0., 0., 0.),
409        'end_point': (1., 0., 0.),
410        'path_symbols': ('g', 'X')
411    },
412    {
413        'kpts': 20,
414        'start_point': (1., 0., 0.),
415        'end_point': (1., 0.5, 0.),
416        'path_symbols': ('X', 'W')
417    },
418    {
419        'kpts': 20,
420        'start_point': (1., 0.5, 0.),
421        'end_point': (0.5, 0.5, 0.),
422        'path_symbols': ('W', 'L')
423    },
424    {
425        'kpts': 20,
426        'start_point': (0.5, 0.5, 0.),
427        'end_point': (0., 0., 0.),
428        'path_symbols': ('L', 'g')
429    },
430    {
431        'kpts': 20,
432        'start_point': (0., 0., 0.),
433        'end_point': (1., 1., 0.),
434        'path_symbols': ('g', 'X')
435    },
436]
437