Python cas_natorb Examples

Example #1

 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

Example #2

 def cas_natorb(self, mo_coeff=None, ci0=None):
     return addons.cas_natorb(self, mo_coeff, ci0)

Example #3

File: casci_uhf.py Project: BB-Goldstein/pyscf

 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

Example #4

File: casci_uhf.py Project: BB-Goldstein/pyscf

 def cas_natorb(self, mo_coeff=None, ci0=None):
     return addons.cas_natorb(self, mo_coeff, ci0)

Example #5

 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)

Example #6

File: ucasci.py Project: chrinide/pyscf

 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)