Python check_irrep_nelec 예제들

예제 #1

    def build(self, mol=None):
        if mol is None: mol = self.mol
        if mol.symmetry:
            for irname in self.irrep_nelec:
                if irname not in self.mol.irrep_name:
                    logger.warn(self, 'No irrep %s', irname)

            hf_symm.check_irrep_nelec(mol, self.irrep_nelec, self.nelec)
        return uhf.UHF.build(self, mol)

예제 #2

파일: uhf_symm.py 프로젝트: chrinide/pyscf

    def build(self, mol=None):
        if mol is None: mol = self.mol
        if mol.symmetry:
            for irname in self.irrep_nelec:
                if irname not in self.mol.irrep_name:
                    logger.warn(self, 'No irrep %s', irname)

            hf_symm.check_irrep_nelec(mol, self.irrep_nelec, self.nelec)
        return uhf.UHF.build(self, mol)

예제 #3

파일: uhf_symm.py 프로젝트: xlzan/pyscf

 def build(self, mol=None):
     if mol is None: mol = self.mol
     if mol.symmetry:
         if self.nelec is None:
             nelec = self.mol.nelec
         else:
             nelec = self.nelec
         hf_symm.check_irrep_nelec(mol, self.irrep_nelec, nelec)
     return uhf.UHF.build(self, mol)

예제 #4

 def dump_flags(self):
     uhf.UHF.dump_flags(self)
     hf_symm.check_irrep_nelec(self.mol, self.irrep_nelec, self.nelec)

예제 #5

파일: uhf_symm.py 프로젝트: pengdl/pyscf

 def dump_flags(self):
     uhf.UHF.dump_flags(self)
     hf_symm.check_irrep_nelec(self.mol, self.irrep_nelec, self.nelec)