134 lines
3.5 KiB
Python
Executable File
134 lines
3.5 KiB
Python
Executable File
#!/usr/bin/env python
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# resultsFile is a library which allows to read output files of quantum
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# chemistry codes and write input files.
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# Copyright (C) 2007 Anthony SCEMAMA
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#
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# This program is free software; you can redistribute it and/or modify
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# it under the terms of the GNU General Public License as published by
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# the Free Software Foundation; either version 2 of the License, or
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# (at your option) any later version.
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#
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# This program is distributed in the hope that it will be useful,
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# but WITHOUT ANY WARRANTY; without even the implied warranty of
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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# GNU General Public License for more details.
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#
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# You should have received a copy of the GNU General Public License along
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# with this program; if not, write to the Free Software Foundation, Inc.,
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# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
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#
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# Anthony Scemama
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# LCPQ - IRSAMC
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# Universite Paul Sabatier
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# 118, route de Narbonne
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# 31062 Toulouse Cedex 4
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# scemama@irsamc.ups-tlse.fr
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from library import *
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from math import *
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class orbital(object):
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"""Class for an orbital."""
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def __init__(self):
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self._set = None
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self._eigenvalue = None
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self._vector = []
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self._basis = None
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self._sym = None
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def __repr__(self):
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out = "%10s %6s %10.6f\n"%(\
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self.set, self.sym, self.eigenvalue)
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count=0
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for c in self.vector:
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out += "%17.8e "%(c,)
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count += 1
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if count == 5:
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count = 0
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out += '\n'
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return out
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def __repr__debug__(self):
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out = ""
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out += "Orbital:\n"
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out += " Set : "+str(self.set)+'\n'
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out += " Sym : "+str(self.sym)+'\n'
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out += " Basis : "+str(self.basis)+'\n'
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out += " Eigenvalue : "+str(self.eigenvalue)+'\n'
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out += " Vector : "+str(self.vector)+'\n'
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return out
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def __cmp__(self,other):
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assert ( isinstance(other,orbital) )
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if self.eigenvalue < other.eigenvalue:
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return -1
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elif self.eigenvalue > other.eigenvalue:
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return 1
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elif self.eigenvalue == other.eigenvalue:
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return 0
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def dot(self,other):
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assert ( isinstance(other,orbital) )
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result = 0.
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for i,j in zip(self.vector,other.vector):
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result += i*j
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return sqrt(result)
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def is_ortho(self,other):
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assert ( isinstance(other,orbital) )
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if self.dot(other) == 0. :
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return True
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else:
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return False
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def norm(self):
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return self.dot(self)
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def value(self,r):
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"""Value at r."""
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x, y, z = r
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result = 0.
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for c,chi in zip(self.vector,self.basis):
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result += c*chi.value(r)
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return result
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for i in "eigenvalue vector basis set sym".split():
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exec """
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def get_%(i)s(self): return self._%(i)s
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def set_%(i)s(self,value): self._%(i)s = value
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%(i)s = property(fget=get_%(i)s,fset=set_%(i)s) """%locals()
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if __name__ == '__main__':
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l = []
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l.append(orbital())
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l.append(orbital())
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l.append(orbital())
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l[0].eigenvalue = 2.
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l[1].eigenvalue = 1.
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l[2].eigenvalue = 3.
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for i in l:
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print i.eigenvalue
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l.sort()
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print ""
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for i in l:
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print i.eigenvalue
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l[0].vector = [1., 0., 0.]
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l[1].vector = [0., 1., 0.]
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l[2].vector = [0., 1., 1.]
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print l[0].is_ortho(l[1])
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print l[1].is_ortho(l[2])
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print l[1].dot(l[2])
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print l[1].dot(l[0])
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print l[1].norm()
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print l[2].norm()
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