def test_rsh_omega(self):
rho0 = numpy.array([[1., 1., 0.1, 0.1],
[0, 0, 0, 0],
[0, 0, 0, 0],
[.1, .1, 0.01, .01]]).reshape(4, 4, 1)
ni = r_numint.RNumInt()
ni.omega = 0.4
omega = 0.2
exc, vxc, fxc, kxc = ni.eval_xc_eff('ITYH,', rho0, deriv=1, omega=omega)
vxc = xc_deriv.ud2ts(vxc)
self.assertAlmostEqual(exc[0], -0.6376259665301467, 7)
#self.assertAlmostEqual(float(vxc[0][0,0]), -0.8688965017309331, 7) # libxc-4.3.4
#self.assertAlmostEqual(float(vxc[0][0,1]), -0.04641346660681983, 7) # libxc-4.3.4
self.assertAlmostEqual(vxc[0,0,0], -0.8701119430520298, 7) # libxc-5.1.2
self.assertAlmostEqual(vxc[1,0,0], -0.032830587216387985, 7) # libxc-5.1.2
# vsigma of GGA may be problematic?
#?self.assertAlmostEqual(float(vxc[1][0,0]), 0, 7)
#?self.assertAlmostEqual(float(vxc[1][0,1]), 0, 7)
exc, vxc, fxc, kxc = ni.eval_xc_eff('ITYH,', rho0, deriv=1)
vxc = xc_deriv.ud2ts(vxc)
self.assertAlmostEqual(exc[0], -0.542221740505985, 7)
#self.assertAlmostEqual(float(vxc[0][0,0]), -0.7699824959456474, 7) # libxc-4.3.4
#self.assertAlmostEqual(float(vxc[0][0,1]), -0.04529004028228567, 7) # libxc-4.3.4
self.assertAlmostEqual(vxc[0,0,0], -0.7710640750107329, 7) # libxc-5.1.2
self.assertAlmostEqual(vxc[1,0,0], -0.032344719811289835, 7) # libxc-5.1.2
def test_rsh_omega(self):
rho0 = numpy.array([[1., 1., 0.1, 0.1], [.1, .1, 0.01,
.01]]).reshape(2, 4, 1)
ni = r_numint.RNumInt()
ni.omega = 0.4
omega = 0.2
exc, vxc, fxc, kxc = ni.eval_xc('ITYH,', rho0, deriv=1, omega=omega)
self.assertAlmostEqual(float(exc), -0.6394181669577297, 7)
#self.assertAlmostEqual(float(vxc[0][0,0]), -0.8688965017309331, 7) # libxc-4.3.4
#self.assertAlmostEqual(float(vxc[0][0,1]), -0.04641346660681983, 7) # libxc-4.3.4
self.assertAlmostEqual(float(vxc[0][0, 0]), -0.868874616534556,
7) # libxc-5.1.2
self.assertAlmostEqual(float(vxc[0][0, 1]), -0.0465674503111865,
7) # libxc-5.1.2
# vsigma of GGA may be problematic?
#?self.assertAlmostEqual(float(vxc[1][0,0]), 0, 7)
#?self.assertAlmostEqual(float(vxc[1][0,1]), 0, 7)
exc, vxc, fxc, kxc = ni.eval_xc('ITYH,', rho0, deriv=1)
self.assertAlmostEqual(float(exc), -0.5439673757289064, 7)
#self.assertAlmostEqual(float(vxc[0][0,0]), -0.7699824959456474, 7) # libxc-4.3.4
#self.assertAlmostEqual(float(vxc[0][0,1]), -0.04529004028228567, 7) # libxc-4.3.4
self.assertAlmostEqual(float(vxc[0][0, 0]), -0.7698921068411966,
7) # libxc-5.1.2
self.assertAlmostEqual(float(vxc[0][0, 1]), -0.04592601580190408,
7) # libxc-5.1.2
def __init__(self, mol):
dhf.UHF.__init__(self, mol)
self.xc = 'LDA,VWN'
self.grids = gen_grid.Grids(self.mol)
self.grids.level = getattr(__config__, 'dft_rks_RKS_grids_level',
self.grids.level)
# Use rho to filter grids
self.small_rho_cutoff = getattr(__config__,
'dft_rks_RKS_small_rho_cutoff', 1e-7)
##################################################
# don't modify the following attributes, they are not input options
self._numint = r_numint.RNumInt()
self._keys = self._keys.union(['xc', 'grids', 'small_rho_cutoff'])
def __init__(self, mol):
if mol.nelectron.__mod__(2) != 0:
raise ValueError('Invalid electron number %i.' % mol.nelectron)
X2C_RHF.__init__(self, mol)
self.xc = 'LDA,VWN'
self.grids = gen_grid.Grids(self.mol)
self.grids.level = getattr(__config__, 'dft_rks_RKS_grids_level',
self.grids.level)
# Use rho to filter grids
self.small_rho_cutoff = getattr(__config__,
'dft_rks_RKS_small_rho_cutoff',
1e-7)
##################################################
# don't modify the following attributes, they are not input options
self._numint = r_numint.RNumInt()
self._keys = self._keys.union(['xc', 'grids', 'small_rho_cutoff'])
def test_eval_rho(self):
n2c = mol.nao_2c()
numpy.random.seed(10)
ngrids = 100
coords = numpy.random.random((ngrids,3))*2
coords = coords[70:75]
dm = numpy.random.random((n2c,n2c))
dm = dm + dm.T.conj()
aoLa, aoLb, aoSa, aoSb = r_numint.eval_ao(mol, coords, deriv=1)
rho0a = numpy.einsum('pi,ij,pj->p', aoLa[0], dm, aoLa[0].conj())
rho0b = numpy.einsum('pi,ij,pj->p', aoLb[0], dm, aoLb[0].conj())
rho0 = rho0a + rho0b
aoL = numpy.array([aoLa[0],aoLb[0]])
m0 = numpy.einsum('api,ji,bpj,xab->xp', aoL.conj(), dm, aoL, lib.PauliMatrices)
ni = r_numint.RNumInt()
rho1 = ni.eval_rho(mol, (aoLa[0], aoLb[0]), dm, xctype='LDA')
self.assertAlmostEqual(abs(rho1[0].imag).max(), 0, 9)
self.assertAlmostEqual(abs(rho0-rho1[0]).max(), 0, 9)
self.assertAlmostEqual(abs(m0 - rho1[1:4]).max(), 0, 9)
def __init__(self, mol):
X2C_UHF.__init__(self, mol)
rks.KohnShamDFT.__init__(self)
self._numint = r_numint.RNumInt()
def __init__(self, mol, xc='LDA,VWN'):
dhf.UHF.__init__(self, mol)
rks.KohnShamDFT.__init__(self, xc)
self._numint = r_numint.RNumInt()
def __init__(self, mol):
X2C_UHF.__init__(self, mol)
rks._dft_common_init_(self)
self._numint = r_numint.RNumInt()
def __init__(self, mol, xc='LDA,VWN'):
from pyscf.dft import r_numint
dhf.DHF.__init__(self, mol)
rks.KohnShamDFT.__init__(self, xc)
self._numint = r_numint.RNumInt()
def __init__(self, xc='LDA,VWN'):
rks.KohnShamDFT.__init__(self, xc)
self._numint = r_numint.RNumInt()
