root / ase / gui / dft.py @ 16
Historique | Voir | Annoter | Télécharger (1,45 ko)
| 1 |
#!/usr/bin/env python
|
|---|---|
| 2 |
from math import sqrt |
| 3 |
|
| 4 |
import gtk |
| 5 |
|
| 6 |
from ase.gui.languages import translate as _ |
| 7 |
from ase.gui.widgets import pack, Help |
| 8 |
|
| 9 |
|
| 10 |
class DFT(gtk.Window): |
| 11 |
def __init__(self, gui): |
| 12 |
gtk.Window.__init__(self)
|
| 13 |
self.set_title(_('DFT')) |
| 14 |
vbox = gtk.VBox() |
| 15 |
combo = gtk.combo_box_new_text() |
| 16 |
self.xcfuncs = 'None LDA PBE revPBE RPBE PW91 EXX PBE0'.split() |
| 17 |
for xc in self.xcfuncs: |
| 18 |
combo.append_text(xc) |
| 19 |
pack(vbox, [gtk.Label(_('XC-functional: ')), combo])
|
| 20 |
|
| 21 |
button=radio(None,monkhorstpack)
|
| 22 |
button=radio(button, special) |
| 23 |
pack(vbox, gtk.Label(_('Repeat atoms:')))
|
| 24 |
self.kpts = [gtk.Adjustment(r, 1, 99, 1) for r in gui.atoms.repeat] |
| 25 |
pack(vbox, [gtk.SpinButton(r, 0, 0) for r in self.repeat]) |
| 26 |
for r in self.repeat: |
| 27 |
r.connect('value-changed', self.change) |
| 28 |
|
| 29 |
close = pack(vbox, gtk.Button(_('Close')))
|
| 30 |
close.connect('clicked', lambda widget: self.destroy()) |
| 31 |
self.add(vbox)
|
| 32 |
vbox.show() |
| 33 |
self.show()
|
| 34 |
self.gui = gui
|
| 35 |
|
| 36 |
xc = gui.atoms.dft.get('xc', 'None') |
| 37 |
combo.set_active(self.xcfuncs.index(xc))
|
| 38 |
|
| 39 |
def selected(self, button): |
| 40 |
self.gui.atoms.dynamic = ~self.gui.atoms.selected |
| 41 |
self.gui.draw()
|
| 42 |
|
| 43 |
def immobile(self, button): |
| 44 |
self.gui.atoms.set_dynamic()
|
| 45 |
self.gui.draw()
|
| 46 |
|
| 47 |
def clear(self, button): |
| 48 |
self.gui.atoms.dynamic[:] = True |
| 49 |
self.gui.draw()
|
| 50 |
|