def test_init(self):
hf = scf.RHF(mol)
ks = scf.RKS(mol)
kshf = scf.RKS(mol).set(xc='HF')
self.assertTrue(isinstance(tdscf.TDA(hf), tdscf.rhf.TDA))
self.assertTrue(isinstance(tdscf.TDA(ks), tdscf.rks.TDA))
self.assertTrue(isinstance(tdscf.TDA(kshf), tdscf.rks.TDA))
self.assertTrue(isinstance(tdscf.RPA(hf), tdscf.rhf.TDHF))
self.assertTrue(isinstance(tdscf.RPA(ks), tdscf.rks.TDDFTNoHybrid))
self.assertTrue(isinstance(tdscf.RPA(kshf), tdscf.rks.TDDFT))
self.assertTrue(isinstance(tdscf.TDDFT(hf), tdscf.rhf.TDHF))
self.assertTrue(isinstance(tdscf.TDDFT(ks), tdscf.rks.TDDFTNoHybrid))
self.assertTrue(isinstance(tdscf.TDDFT(kshf), tdscf.rks.TDDFT))
self.assertRaises(RuntimeError, tdscf.dRPA, hf)
self.assertTrue(isinstance(tdscf.dRPA(kshf), tdscf.rks.dRPA))
self.assertTrue(isinstance(tdscf.dRPA(ks), tdscf.rks.dRPA))
self.assertRaises(RuntimeError, tdscf.dTDA, hf)
self.assertTrue(isinstance(tdscf.dTDA(kshf), tdscf.rks.dTDA))
self.assertTrue(isinstance(tdscf.dTDA(ks), tdscf.rks.dTDA))
kshf.xc = ''
self.assertTrue(isinstance(tdscf.dTDA(kshf), tdscf.rks.dTDA))
self.assertTrue(isinstance(tdscf.dRPA(kshf), tdscf.rks.dRPA))
def test_gw_exact(self):
mol = gto.Mole()
mol.verbose = 7
mol.output = '/dev/null'
mol.atom = [['O', (0., 0., 0.)], ['H', (0., -0.757, 0.587)],
['H', (0., 0.757, 0.587)]]
mol.basis = 'cc-pvdz'
mol.build()
mf = dft.RKS(mol)
mf.xc = 'hf'
mf.kernel()
nocc = mol.nelectron // 2
nvir = mf.mo_energy.size - nocc
td = tdscf.dRPA(mf)
td.nstates = min(100, nocc * nvir)
td.kernel()
gw_obj = gw.GW(mf, freq_int='exact', frozen=0)
gw_obj.kernel()
gw_obj.linearized = True
gw_obj.kernel(orbs=[nocc - 1, nocc])
self.assertAlmostEqual(gw_obj.mo_energy[nocc - 1], -0.44684106, 7)
self.assertAlmostEqual(gw_obj.mo_energy[nocc], 0.17292032, 7)
def kernel(self,
mo_energy=None,
mo_coeff=None,
td_e=None,
td_xy=None,
eris=None,
orbs=None):
if mo_coeff is None:
mo_coeff = self._scf.mo_coeff
if mo_energy is None:
mo_energy = self._scf.mo_energy
if self._tdscf is None:
from pyscf import tdscf
self._tdscf = tdscf.dRPA(self._scf)
nocc, nvir = self.nocc, self.nmo - self.nocc
self._tdscf.nstates = nocc * nvir
self._tdscf.verbose = 0
self._tdscf.kernel()
if td_e is None:
td_e = self._tdscf.e
if td_xy is None:
td_xy = self._tdscf.xy
cput0 = (logger.process_clock(), logger.perf_counter())
self.dump_flags()
self.converged, self.mo_energy, self.mo_coeff = \
kernel(self, mo_energy, mo_coeff, td_e, td_xy,
eris=eris, orbs=orbs, verbose=self.verbose)
logger.timer(self, 'GW', *cput0)
return self.mo_energy
def test_init(self):
hf = scf.RHF(mol)
ks = scf.RKS(mol)
kshf = scf.RKS(mol).set(xc='HF')
self.assertTrue(isinstance(tdscf.TDA(hf), tdscf.rhf.TDA))
self.assertTrue(isinstance(tdscf.TDA(ks), tdscf.rks.TDA))
self.assertTrue(isinstance(tdscf.TDA(kshf), tdscf.rks.TDA))
self.assertTrue(isinstance(tdscf.RPA(hf), tdscf.rhf.TDHF))
self.assertTrue(isinstance(tdscf.RPA(ks), tdscf.rks.TDDFTNoHybrid))
self.assertTrue(isinstance(tdscf.RPA(kshf), tdscf.rks.TDDFT))
self.assertTrue(isinstance(tdscf.TDDFT(hf), tdscf.rhf.TDHF))
self.assertTrue(isinstance(tdscf.TDDFT(ks), tdscf.rks.TDDFTNoHybrid))
self.assertTrue(isinstance(tdscf.TDDFT(kshf), tdscf.rks.TDDFT))
self.assertRaises(RuntimeError, tdscf.dRPA, hf)
self.assertTrue(isinstance(tdscf.dRPA(kshf), tdscf.rks.dRPA))
self.assertTrue(isinstance(tdscf.dRPA(ks), tdscf.rks.dRPA))
self.assertRaises(RuntimeError, tdscf.dTDA, hf)
self.assertTrue(isinstance(tdscf.dTDA(kshf), tdscf.rks.dTDA))
self.assertTrue(isinstance(tdscf.dTDA(ks), tdscf.rks.dTDA))
