def test_rsh_df(self):
mf = pbcdft.KUKS(cell)
mf.xc = 'camb3lyp'
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -2.3032261128220544, 7)
mf = pbcdft.KUKS(cell).density_fit()
mf.xc = 'camb3lyp'
mf.omega = .15
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -2.3987656490734555, 7)
def test_klda8_cubic_kpt_222_high_cost(self):
cell = pbcgto.Cell()
cell.unit = 'A'
cell.a = '''3.5668 0. 0.
0. 3.5668 0.
0. 0. 3.5668'''
cell.mesh = np.array([17] * 3)
cell.atom = '''
C, 0., 0., 0.
C, 0.8917, 0.8917, 0.8917
C, 1.7834, 1.7834, 0.
C, 2.6751, 2.6751, 0.8917
C, 1.7834, 0. , 1.7834
C, 2.6751, 0.8917, 2.6751
C, 0. , 1.7834, 1.7834
C, 0.8917, 2.6751, 2.6751'''
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.verbose = 5
cell.output = '/dev/null'
cell.build()
kpts = cell.make_kpts((2, 2, 2), with_gamma_point=False)
mf = pbcdft.KUKS(cell, kpts)
mf.conv_tol = 1e-9
mf.xc = 'lda,vwn'
e1 = mf.scf()
self.assertAlmostEqual(e1, -45.42583489512954, 8)
def test_nr_kuks_lda(self):
mf = dft.KUKS(cell, cell.make_kpts([2, 1, 1]))
mf.xc = 'lda,'
mf = scf.newton(mf)
mf.conv_tol_grad = 1e-4
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -10.307756038726733, 8)
def test_nr_kuks_gga(self):
mf = dft.KUKS(cell, cell.make_kpts([2, 1, 1]))
mf.xc = 'b88,'
mf = scf.newton(mf)
mf.conv_tol_grad = 1e-4
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -10.446717855794008, 8)
def test_multigrid_kuks(self):
mf = dft.KUKS(cell_he)
mf.xc = 'lda,'
ref = mf.get_veff(cell_he, numpy.array((dm_he, dm_he)), kpts=kpts)
out = multigrid.multigrid(mf).get_veff(cell_he, (dm_he, dm_he),
kpts=kpts)
self.assertAlmostEqual(float(abs(ref - out).max()), 0, 9)
self.assertAlmostEqual(abs(ref.exc - out.exc).max(), 0, 9)
self.assertAlmostEqual(abs(ref.ecoul - out.ecoul).max(), 0, 9)
def test_lda_grad(self):
mf = dft.KUKS(cell, kpts)
mf.xc = 'lda,vwn'
mf.conv_tol = 1e-10
mf.conv_tol_grad = 1e-6
g_scan = mf.nuc_grad_method().as_scanner()
g = g_scan(cell)[1]
self.assertAlmostEqual(lib.fp(g), -0.22166962318360375, 6)
mfs = g_scan.base.as_scanner()
e1 = mfs([['C', [0.0, 0.0, 0.0]], ['C', [1.685068664391,1.685068664391,1.685068664391+disp/2.0]]])
e2 = mfs([['C', [0.0, 0.0, 0.0]], ['C', [1.685068664391,1.685068664391,1.685068664391-disp/2.0]]])
self.assertAlmostEqual(g[1,2], (e1-e2)/disp, 6)
def test_gga_grad(self):
mf = dft.KUKS(cell, kpts)
mf.xc = 'pbe,pbe'
mf.conv_tol = 1e-10
mf.conv_tol_grad = 1e-6
g_scan = mf.nuc_grad_method().as_scanner()
g = g_scan(cell)[1]
self.assertAlmostEqual(lib.fp(g), -0.21844074846755882, 6)
mfs = g_scan.base.as_scanner()
e1 = mfs([['C', [0.0, 0.0, 0.0]], ['C', [1.685068664391,1.685068664391,1.685068664391+disp/2.0]]])
e2 = mfs([['C', [0.0, 0.0, 0.0]], ['C', [1.685068664391,1.685068664391,1.685068664391-disp/2.0]]])
self.assertAlmostEqual(g[1,2], (e1-e2)/disp, 6)
def test_uks_gen_g_hop(self):
mf = dft.KUKS(cell, cell.make_kpts([2,1,1]))
mf.xc = 'b3lyp'
nao = cell.nao_nr()
numpy.random.seed(1)
mo = numpy.random.random((2,2,nao,nao)) + 0j
mo_occ = numpy.zeros((2,2,nao))
mo_occ[:,:,:5] = 1
nocc, nvir = 5, nao-5
dm1 = numpy.random.random(4*nvir*nocc) + .1j
mf = scf.newton(mf)
mf.grids.build()
g, hop, hdiag = mf.gen_g_hop(mo, mo_occ, [mf.get_hcore()]*2)
self.assertAlmostEqual(numpy.linalg.norm(hop(dm1)), 28.01954683540594, 7)
def get_solids_energy(xc="lda", with_df=False):
solnames = ["H"]
for solname in solnames:
t0 = time.time()
sol = get_solid(solname)
mf = dft.KUKS(sol, kpts=np.zeros(3))
if with_df:
auxbasis = "def2-svp-jkfit"
mf = mf.density_fit(auxbasis=auxbasis)
mf.xc = xc
mf.grids.level = 4
energy = mf.kernel()
t1 = time.time()
print("Solid %s: %.8e (%.3e)" % (solname, energy, t1 - t0))
def test_hybrid_grad(self):
mf = dft.KUKS(cell, kpts)
mf.xc = 'b3lyp'
mf.exxdiv = None
mf.conv_tol = 1e-10
mf.conv_tol_grad = 1e-6
g_scan = mf.nuc_grad_method().as_scanner()
g = g_scan(cell)[1]
self.assertAlmostEqual(lib.fp(g), -0.19544969829285652, 6)
mfs = g_scan.base.as_scanner()
e1 = mfs([['C', [0.0, 0.0, 0.0]], ['C', [1.685068664391,1.685068664391,1.685068664391+disp/2.0]]])
e2 = mfs([['C', [0.0, 0.0, 0.0]], ['C', [1.685068664391,1.685068664391,1.685068664391-disp/2.0]]])
self.assertAlmostEqual(g[1,2], (e1-e2)/disp, 6)
def copy_mf(mf, cell):
if mf.__class__.__name__ == 'KRHF':
mf1 = scf.KRHF(cell)
elif mf.__class__.__name__ == 'KUHF':
mf1 = scf.KUHF(cell)
elif mf.__class__.__name__ == 'KRKS':
mf1 = dft.KRKS(cell)
mf1.xc = mf.xc
elif mf.__class__.__name__ == 'KUKS':
mf1 = dft.KUKS(cell)
mf1.xc = mf.xc
mf1.kpts = mf.kpts
mf1.exxdiv = getattr(mf, 'exxdiv', None)
mf1.conv_tol = mf.conv_tol
mf1.conv_tol_grad = mf.conv_tol_grad
return mf1
def test_klda8_cubic_kpt_222(self):
ase_atom = Diamond(symbol='C', latticeconstant=LATTICE_CONST)
cell = pbcgto.Cell()
cell.unit = 'A'
cell.h = ase_atom.cell
cell.gs = np.array([8]*3)
cell.atom = pyscf_ase.ase_atoms_to_pyscf(ase_atom)
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.verbose = 5
cell.output = '/dev/null'
cell.build()
kpts = cell.make_kpts((2,2,2))
mf = pbcdft.KUKS(cell, kpts)
mf.xc = 'lda,vwn'
e1 = mf.scf()
self.assertAlmostEqual(e1, -45.42583489512954, 8)
self.assertAlmostEqual(mf._ecoul, 3.2519161200384685, 8)
self.assertAlmostEqual(mf._exc, -13.937886385300949, 8)
cell.unit = 'B'
cell.atom = '''
C 0. 0. 0.
C 1.68506879 1.68506879 1.68506879
'''
cell.a = '''
0. 3.37013758 3.37013758
3.37013758 0. 3.37013758
3.37013758 3.37013758 0.
'''
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.mesh = [37] * 3
cell.build()
mf = dft.KUKS(cell, cell.make_kpts([2, 1, 1])).set(exxdiv=None,
xc='b88,p86')
#mf.with_df = df.MDF(cell, cell.make_kpts([2,1,1]))
#mf.with_df.auxbasis = 'weigend'
#mf.with_df._cderi = 'eri3d-mdf.h5'
#mf.with_df.build(with_j3c=False)
mf.run()
td = TDDFT(mf)
td.verbose = 5
td.nstates = 5
print(td.kernel()[0] * 27.2114)
mf.xc = 'lda,vwn'
mf.run()
td = TDA(mf)
td.verbose = 5
cell.atom = ''' C 3.17500000 3.17500000 3.17500000 H 2.54626556 2.54626556 2.54626556 H 3.80373444 3.80373444 2.54626556 H 2.54626556 3.80373444 3.80373444 ''' cell.basis = 'sto-3g' cell.a = np.eye(3) * 6.35 cell.gs = [15] * 3 cell.spin = 1 cell.verbose = 5 cell.build() nk = [1, 1, 1] abs_kpts = cell.make_kpts(nk) kmf = dft.KUKS(cell, abs_kpts).mix_density_fit() kmf.xc = 'pbe' ekpt = kmf.run() num_wann = 4 keywords = \ ''' exclude_bands : 1,6-8 begin projections C:sp3 end projections ''' w90 = pywannier90.W90(kmf, cell, nk, num_wann, other_keywords=keywords) w90.kernel() w90.plot_wf(grid=[25, 25, 25], supercell=nk)
'''Non-relativistic restricted Hartree-Fock gradients'''
def __init__(self, mf):
uhf_grad.Gradients.__init__(self, mf)
self.grids = None
self.grid_response = False
self._keys = self._keys.union(['grid_response', 'grids'])
get_veff = get_veff
if __name__ == '__main__':
from pyscf.pbc import dft, gto, scf
cell = gto.Cell()
cell.atom = [['He', [0.0, 0.0, 0.0]], ['He', [1, 1.1, 1.2]]]
cell.basis = 'gth-dzv'
cell.a = np.eye(3) * 3
cell.mesh = [19, 19, 19]
cell.unit = 'bohr'
cell.pseudo = 'gth-pade'
cell.verbose = 5
cell.build()
nmp = [1, 1, 5]
kpts = cell.make_kpts(nmp)
kmf = dft.KUKS(cell, kpts)
kmf.exxdiv = None
kmf.xc = 'b3lyp'
kmf.kernel()
mygrad = Gradients(kmf)
mygrad.kernel()
cell.atom = '''
C 0. 0. 0.
C 1.68506879 1.68506879 1.68506879
'''
cell.a = '''
0. 3.37013758 3.37013758
3.37013758 0. 3.37013758
3.37013758 3.37013758 0.
'''
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.mesh = [25] * 3
cell.build()
kpts = cell.make_kpts([2, 1, 1])
mf = scf.KRHF(cell, kpts[1:]).set(exxdiv=None).run()
#mf.with_df = df.DF(cell, kpts)
#mf.with_df.auxbasis = 'weigend'
#mf.with_df._cderi = 'eri3d-df.h5'
#mf.with_df.build(with_j3c=False)
rhf_stability(mf, True, True, verbose=5)
mf = scf.KUHF(cell, kpts).set(exxdiv=None).run()
uhf_stability(mf, True, True, verbose=5)
mf = dft.KRKS(cell, kpts).set(xc='bp86').run()
rhf_stability(mf, True, True, verbose=5)
mf = dft.KUKS(cell, kpts).set(xc='bp86').run()
uhf_stability(mf, True, True, verbose=5)
def test_rsh_df(self):
mf = pbcdft.KUKS(cell).density_fit()
mf.xc = 'camb3lyp'
mf.omega = .15
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -2.4766238116030683, 7)
def test_rsh_fft(self):
mf = pbcdft.KUKS(cell)
mf.xc = 'camb3lyp'
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -2.4745140703871877, 7)
def KUKS(cell, *args):
from pyscf.pbc import dft
return dft.KUKS(cell, *args)
def test_rsh_df(self):
mf = pbcdft.KUKS(cell).density_fit()
mf.xc = 'camb3lyp'
mf.omega = .15
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -2.399571378419408, 7)
