Python TDDFTNoHybrid Examples

Example #1

def TDDFT(mf):
    if hasattr(mf, 'xc'):
        if mf._numint.libxc.is_hybrid_xc(mf.xc):
            return rks.TDDFT(mf)
        else:
            return rks.TDDFTNoHybrid(mf)
    else:
        return rhf.TDHF(mf)

Example #2

File: test_tdrks.py Project: v3op01/pyscf

 def test_nohbrid_b88p86(self):
     mf = dft.RKS(mol)
     mf.xc = 'b88,p86'
     mf.grids.prune = None
     mf.scf()
     td = rks.TDDFTNoHybrid(mf)
     td.nstates = 5
     es = td.kernel()[0] * 27.2114
     self.assertAlmostEqual(finger(es), -40.462005239920558, 7)

Example #3

File: test_tdrks.py Project: v3op01/pyscf

 def test_nohbrid_lda(self):
     mf = dft.RKS(mol)
     mf.xc = 'lda, vwn_rpa'
     mf.grids.prune = None
     mf.scf()
     td = rks.TDDFTNoHybrid(mf)
     td.nstates = 5
     es = td.kernel()[0] * 27.2114
     self.assertAlmostEqual(finger(es), -41.059050077236151, 7)

Example #4

File: __init__.py Project: nickjbrowning/pyscf

def TDDFT(mf):
    from pyscf import scf
    mf = scf.addons.convert_to_rhf(mf)
    if hasattr(mf, 'xc'):
        if mf._numint.libxc.is_hybrid_xc(mf.xc):
            return rks.TDDFT(mf)
        else:
            return rks.TDDFTNoHybrid(mf)
    else:
        return rhf.TDHF(mf)