Chimie Théorique » QMX

#!/usr/bin/env python

from math import sqrt

import gtk

from ase.gui.languages import translate as _

from ase.gui.widgets import pack, Help

class DFT(gtk.Window):

    def __init__(self, gui):

        gtk.Window.__init__(self)

        self.set_title(_('DFT'))

        vbox = gtk.VBox()

        combo = gtk.combo_box_new_text()

        self.xcfuncs = 'None LDA PBE revPBE RPBE PW91 EXX PBE0'.split()

        for xc in self.xcfuncs:

            combo.append_text(xc)

        pack(vbox, [gtk.Label(_('XC-functional: ')), combo])

        button=radio(None,monkhorstpack)

        button=radio(button, special)

        pack(vbox, gtk.Label(_('Repeat atoms:')))

        self.kpts = [gtk.Adjustment(r, 1, 99, 1) for r in gui.atoms.repeat]

        pack(vbox, [gtk.SpinButton(r, 0, 0) for r in self.repeat])

        for r in self.repeat:

            r.connect('value-changed', self.change)

        close = pack(vbox, gtk.Button(_('Close')))

        close.connect('clicked', lambda widget: self.destroy())

        self.add(vbox)

        vbox.show()

        self.show()

        self.gui = gui

        xc = gui.atoms.dft.get('xc', 'None')

        combo.set_active(self.xcfuncs.index(xc))

    def selected(self, button):

        self.gui.atoms.dynamic = ~self.gui.atoms.selected

        self.gui.draw()

    def immobile(self, button):

        self.gui.atoms.set_dynamic()

        self.gui.draw()

    def clear(self, button):

        self.gui.atoms.dynamic[:] = True

        self.gui.draw()