def test_ncol_dks_lda_omega(self):
mf = dks.UDKS(mol)
mf.xc = 'lda + .2*HF'
mf.collinear = 'ncol'
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -76.1457647524492, 8)
mf = dks.UDKS(mol)
mf.xc = 'lda + .2*HF'
mf.collinear = 'ncol'
mf.omega = .5
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -75.65261312636814, 8)
def test_mcol_dks_mgga_high_cost(self):
mf = dks.UDKS(mol)
mf.xc = 'm06l'
mf.collinear = 'mcol'
mf._numint.spin_samples = 6
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -75.54644605761466, 8)
def test_collinear_dks_lda(self):
mf = dks.UDKS(mol)
mf.xc = 'lda,vwn'
mf.collinear = 'col'
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -75.02287138686222, 8)
mf = mol1.DKS()
mf.xc = 'lda,'
mf.collinear = 'col'
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -74.00093287236554, 8)
def test_collinear_dks_mgga(self):
mf = dks.UDKS(mol)
mf.xc = 'm06l'
mf.collinear = 'col'
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -75.54644605761466, 8)
mf = mol1.DKS()
mf.xc = 'pbe'
mf.collinear = 'col'
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -75.08263680935453, 8)
def test_mcol_dks_lda(self):
mf = dks.UDKS(mol)
mf.xc = 'lda,vwn'
mf.collinear = 'mcol'
mf._numint.spin_samples = 6
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -75.02287138686222, 8)
mf = mol1.DKS()
mf.xc = 'lda,'
mf.collinear = 'mcol'
mf._numint.spin_samples = 6
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -74.00137998066057, 8)
def test_mcol_dks_gga_high_cost(self):
mf = dks.UDKS(mol)
mf.xc = 'pbe'
mf.collinear = 'mcol'
mf._numint.spin_samples = 6
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -75.49000045638684, 8)
mf = mol1.DKS()
mf.xc = 'pbe'
mf.collinear = 'mcol'
mf._numint.spin_samples = 6
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -75.08323754335314, 8)
def DKS(mol, xc='LDA,VWN'):
from pyscf.scf import dhf
if dhf.zquatev and mol.spin == 0:
return dks.RDKS(mol, xc=xc)
else:
return dks.UDKS(mol, xc=xc)
def test_collinear_x2c_uks_gga(self):
mf = dks.UDKS(mol).x2c()
mf.xc = 'pbe'
mf.collinear = 'col'
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -75.48678822885732, 8)
def test_ncol_x2c_uks_lda(self):
mf = dks.UDKS(mol).x2c()
mf.xc = 'lda,'
mf.collinear = 'ncol'
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -74.35294598734184, 8)
def test_collinear_dks_gga(self):
mf = dks.UDKS(mol)
mf.xc = 'pbe'
mf.collinear = 'col'
eks4 = mf.kernel()
self.assertAlmostEqual(eks4, -75.49000045638684, 8)