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