示例#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
示例#2
0
 def cas_natorb(self, mo_coeff=None, ci0=None):
     return addons.cas_natorb(self, mo_coeff, ci0)
示例#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
示例#4
0
 def cas_natorb(self, mo_coeff=None, ci0=None):
     return addons.cas_natorb(self, mo_coeff, ci0)
示例#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)
示例#6
0
文件： ucasci.py 项目： 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)