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 test_gwcd(self):
nocc = mol.nelectron // 2
gw_obj = gw.GW(mf, freq_int='cd', frozen=0)
gw_obj.linearized = False
gw_obj.kernel(orbs=range(0, nocc + 3))
self.assertAlmostEqual(gw_obj.mo_energy[nocc - 1], -0.41284735, 5)
self.assertAlmostEqual(gw_obj.mo_energy[nocc], 0.16574524, 5)
self.assertAlmostEqual(gw_obj.mo_energy[0], -19.53387986, 5)
def test_gwac_pade(self):
nocc = mol.nelectron // 2
gw_obj = gw.GW(mf, freq_int='ac', frozen=0)
gw_obj.linearized = False
gw_obj.ac = 'pade'
gw_obj.kernel(orbs=range(nocc - 3, nocc + 3))
self.assertAlmostEqual(gw_obj.mo_energy[nocc - 1], -0.412849230989, 5)
self.assertAlmostEqual(gw_obj.mo_energy[nocc], 0.165745160102, 5)
#!/usr/bin/env python ''' GW calculation with contour deformation ''' from pyscf import gto, dft, gw mol = gto.M(atom='H 0 0 0; F 0 0 1.1', basis='ccpvdz') mf = dft.RKS(mol) mf.xc = 'pbe' mf.kernel() nocc = mol.nelectron // 2 gw = gw.GW(mf, freq_int='cd') gw.kernel(orbs=range(nocc - 3, nocc + 3)) print(gw.mo_energy)
#!/usr/bin/env python
'''
GW calculation with exact frequency integration
'''
from pyscf import gto, dft, gw
mol = gto.M(
atom = 'H 0 0 0; F 0 0 1.1',
basis = 'ccpvdz')
mf = dft.RKS(mol)
mf.xc = 'pbe'
mf.kernel()
nocc = mol.nelectron//2
gw = gw.GW(mf, freq_int='exact')
gw.kernel()
print(gw.mo_energy)
#!/usr/bin/env python ''' GW calculation with exact frequency integration and TDDFT screening instead of dRPA ''' from pyscf import gto, dft, gw mol = gto.M(atom='H 0 0 0; F 0 0 1.1', basis='ccpvdz') mf = dft.RKS(mol) mf.xc = 'pbe' mf.kernel() from pyscf import tdscf nocc = mol.nelectron // 2 nmo = mf.mo_energy.size nvir = nmo - nocc td = tdscf.TDDFT(mf) td.nstates = nocc * nvir td.verbose = 0 td.kernel() gw = gw.GW(mf, freq_int='exact', tdmf=td) gw.kernel() print(gw.mo_energy)
#!/usr/bin/env python ''' A simple example to run a GW calculation ''' from pyscf import gto, dft, gw mol = gto.M(atom='H 0 0 0; F 0 0 1.1', basis='ccpvdz') mf = dft.RKS(mol) mf.xc = 'pbe' mf.kernel() nocc = mol.nelectron // 2 # By default, GW is done with analytic continuation gw = gw.GW(mf) # same as gw = gw.GW(mf, freq_int='ac') gw.kernel(orbs=range(nocc - 3, nocc + 3)) print(gw.mo_energy)