Beispiel #1
0
 def cas_natorb_(self, mo_coeff=None, ci0=None):
     self.ci, self.mo_coeff, occ = addons.cas_natorb(self, mo_coeff, ci0)
     return self.ci, self.mo_coeff
Beispiel #2
0
 def cas_natorb(self, mo_coeff=None, ci0=None):
     return addons.cas_natorb(self, mo_coeff, ci0)
Beispiel #3
0
 def cas_natorb_(self, mo_coeff=None, ci0=None):
     self.ci, self.mo_coeff, occ = addons.cas_natorb(self, mo_coeff, ci0)
     return self.ci, self.mo_coeff
Beispiel #4
0
 def cas_natorb(self, mo_coeff=None, ci0=None):
     return addons.cas_natorb(self, mo_coeff, ci0)
Beispiel #5
0
 def cas_natorb(self, mo_coeff=None, ci0=None):
     if mo_coeff is None: mo_coeff = self.mo_coeff
     if ci0 is None: ci0 = self.ci
     return addons.cas_natorb(self, mo_coeff, ci0)
Beispiel #6
0
 def cas_natorb(self, mo_coeff=None, ci0=None):
     if mo_coeff is None: mo_coeff = self.mo_coeff
     if ci0 is None: ci0 = self.ci
     return addons.cas_natorb(self, mo_coeff, ci0)