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_uks_gga(self):
mf = dft.UKS(cell)
mf.xc = 'b88'
mf = scf.newton(mf)
mf.conv_tol_grad = 1e-4
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -9.9355341416893559, 8)
def test_nr_uks_lda(self):
mf = dft.UKS(cell)
mf.xc = 'lda'
mf = scf.newton(mf)
mf.conv_tol_grad = 1e-4
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -9.7670882971475663, 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_nr_rhf_k1(self):
kpts = cell.make_kpts([2,1,1,])
mf = scf.RHF(cell)
mf.kpt = kpts[1]
mf = scf.newton(mf)
mf.conv_tol_grad = 1e-4
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -11.336879498930173, 8)
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 test_rks_gen_g_hop(self):
mf = dft.KRKS(cell, cell.make_kpts([2,1,1]))
mf.xc = 'b3lyp'
nao = cell.nao_nr()
numpy.random.seed(1)
mo = numpy.random.random((2,nao,nao)) + 0j
mo_occ = numpy.zeros((2,nao))
mo_occ[:,:5] = 2
nocc, nvir = 5, nao-5
dm1 = numpy.random.random(2*nvir*nocc) + .1j
mf = scf.newton(mf)
mf.grids.build()
g, hop, hdiag = mf.gen_g_hop(mo, mo_occ, mf.get_hcore())
self.assertAlmostEqual(numpy.linalg.norm(hop(dm1)), 37.967972033738519, 7)
[numpy.dot(mo, u[k]) for k, mo in enumerate(mo_coeff)])
return KRHF()
if __name__ == '__main__':
import pyscf.pbc.gto as pbcgto
import pyscf.pbc.scf as pscf
cell = pbcgto.Cell()
cell.atom = '''
He 0 0 1
He 1 0 1
'''
cell.basis = 'ccpvdz'
cell.a = numpy.eye(3) * 4
cell.gs = [8] * 3
cell.verbose = 4
cell.build()
nks = [2, 1, 1]
mf = pscf.KRHF(cell, cell.make_kpts(nks))
mf.max_cycle = 2
mf.kernel()
mf.max_cycle = 5
pscf.newton(mf).kernel()
mf = pscf.KUHF(cell, cell.make_kpts(nks))
mf.max_cycle = 2
mf.kernel()
mf.max_cycle = 5
pscf.newton(mf).kernel()
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''',
basis='gth-szv',
pseudo='gth-pade',
gs=[10] * 3,
verbose=4,
)
nk = [4, 4, 4] # 4 k-poins for each axis, 4^3=64 kpts in total
kpts = cell.make_kpts(nk)
kmf = scf.KRHF(cell, kpts)
kmf.kernel()
kmf = dft.KRKS(cell, kpts)
# Turn to the atomic grids if you like
kmf.grids = dft.gen_grid.BeckeGrids(cell)
kmf.xc = 'm06'
kmf.kernel()
#
# Second order SCF solver (which is defined in pbc module) should be used
# in the k-point calculations
#
mf = scf.newton(scf.KRHF(cell, kpts))
mf.kernel()
basis = '6-31g',
verbose = 4,
)
mf = scf.RHF(cell).density_fit()
mf.kernel()
# Mixed density fitting is another option for all-electron calculations
mf = scf.RHF(cell).mix_density_fit()
mf.with_df.gs = [5]*3 # Tune #PWs in MDF for performance/accuracy balance
mf.kernel()
# Or use even-tempered Gaussian basis as auxiliary fitting functions.
# The following auxbasis is generated based on the expression
# alpha = a * 1.7^i i = 0..N
# where a and N are determined by the smallest and largest exponets of AO basis.
import pyscf.df
auxbasis = pyscf.df.aug_etb(cell, beta=1.7)
mf = scf.RHF(cell).density_fit(auxbasis=auxbasis)
mf.kernel()
#
# Second order SCF solver can be used in the PBC SCF code the same way in the
# molecular calculation
#
mf = dft.RKS(cell).density_fit(auxbasis='weigend')
mf.xc = 'bp86'
mf = scf.newton(mf)
mf.kernel()
return KRHF()
if __name__ == '__main__':
import pyscf.pbc.gto as pbcgto
import pyscf.pbc.scf as pscf
cell = pbcgto.Cell()
cell.atom = '''
He 0 0 1
He 1 0 1
'''
cell.basis = 'ccpvdz'
cell.a = numpy.eye(3) * 4
cell.gs = [8] * 3
cell.verbose = 4
cell.build()
nks = [2,1,1]
mf = pscf.KRHF(cell, cell.make_kpts(nks))
mf.max_cycle = 2
mf.kernel()
mf.max_cycle = 5
pscf.newton(mf).kernel()
mf = pscf.KUHF(cell, cell.make_kpts(nks))
mf.max_cycle = 2
mf.kernel()
mf.max_cycle = 5
pscf.newton(mf).kernel()
[
1,
(0.4823830, 1.0000000),
],
],
}
cell.exp_to_discard = 0.1
cell.build()
cf = dft.RKS(cell)
cf.xc = 'pbe,pbe'
cf = cf.mix_density_fit()
cf.grids.level = 0
#gdf = df.GDF(cell)
#cf.with_df = gdf
cf.with_df.auxbasis = 'def2-universal-jkfit'
cf.diis_space = 10
cf.conv_tol = 0.0033
cf.conv_tol_grad = 1e-2
cf.level_shift = 0.25
cf.damp = 0.7
cf.kernel()
print("Switching to SOSCF and shutting down damping & levelshift")
cf.conv_tol = 1e-9
cf.conv_tol_grad = 1e-5
cf.level_shift = 0.0
cf.damp = 0.0
cf = scf.newton(cf)
ener = cf.kernel()
with open('CaF_Ag3.wfn', 'w') as f1:
write_wfn(f1, cell, cf.mo_coeff, cf.mo_energy, cf.mo_occ, ener)
def test_nr_uhf(self):
mf = scf.UHF(cell)
mf = scf.newton(mf)
mf.conv_tol_grad = 1e-4
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -10.137043711032916, 8)
def test_nr_kuhf(self):
mf = scf.KUHF(cell, cell.make_kpts([2, 1, 1]))
mf = scf.newton(mf)
mf.conv_tol_grad = 1e-4
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -10.5309059210831, 8)
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.gs = [10]*3 # 10 grids on postive x direction, => 21^3 grids in total
cell.verbose = 4
cell.build()
mf = scf.RHF(cell)
ehf = mf.kernel()
print("HF energy (per unit cell) = %.17g" % ehf)
mf = dft.RKS(cell)
mf.xc = 'm06'
edft = mf.kernel()
print("DFT energy (per unit cell) = %.17g" % edft)
#
# By default, DFT use uniform cubic grids. It can be replaced by atomic grids.
#
mf = dft.RKS(cell)
mf.grids = dft.gen_grid.BeckeGrids(cell)
mf.xc = 'bp86'
mf.kernel()
#
# Second order SCF solver can be used in the PBC SCF code the same way in the
# molecular calculation
#
mf = scf.newton(scf.RHF(cell))
mf.kernel()
def test_nr_krhf(self):
mf = scf.KRHF(cell, cell.make_kpts([2, 1, 1]))
mf = scf.newton(mf)
mf.conv_tol_grad = 1e-4
mf.kernel()
self.assertAlmostEqual(mf.e_tot, -10.683267257972522, 8)