def __init__(self, symbol, l_j):
rgd = EquidistantRadialGridDescriptor(0.02, 160)
Basis.__init__(self, symbol, 'simple', readxml=False, rgd=rgd)
self.generatordata = 'simple'
bf_j = self.bf_j
rcgauss = rgd.r_g[-1] / 3.0
gauss_g = np.exp(-(rgd.r_g / rcgauss)**2.0)
for l in l_j:
phit_g = rgd.r_g**l * gauss_g
norm = (rgd.integrate(phit_g**2) / (4 * np.pi))**0.5
phit_g /= norm
bf = BasisFunction(None, l, rgd.r_g[-1], phit_g, 'gaussian')
bf_j.append(bf)
def __init__(self, symbol, l_j):
Basis.__init__(self, symbol, 'simple', readxml=False)
self.generatordata = 'simple'
self.d = 0.02
self.ng = 160
rgd = self.get_grid_descriptor()
bf_j = self.bf_j
rcgauss = rgd.r_g[-1] / 3.0
gauss_g = np.exp(-(rgd.r_g / rcgauss)**2.0)
for l in l_j:
phit_g = rgd.r_g**l * gauss_g
norm = (rgd.integrate(phit_g**2) / (4 * np.pi))**0.5
phit_g /= norm
bf = BasisFunction(l, rgd.r_g[-1], phit_g, 'gaussian')
bf_j.append(bf)
def __init__(self, symbol, l_j):
Basis.__init__(self, symbol, 'simple', readxml=False)
self.generatordata = 'simple'
self.d = 0.02
self.ng = 160
rgd = self.get_grid_descriptor()
bf_j = self.bf_j
rcgauss = rgd.r_g[-1] / 3.0
gauss_g = np.exp(-(rgd.r_g / rcgauss)**2.0)
for l in l_j:
phit_g = rgd.r_g**l * gauss_g
norm = (rgd.integrate(phit_g**2) / (4 * np.pi))**0.5
phit_g /= norm
bf = BasisFunction(l, rgd.r_g[-1], phit_g, 'gaussian')
bf_j.append(bf)
def __init__(self, symbol, l_j):
Basis.__init__(self, symbol, 'simple', readxml=False)
self.generatordata = 'simple'
self.d = 0.02
self.ng = 160
rgd = self.get_grid_descriptor()
bf_j = self.bf_j
rcgauss = rgd.rcut / 3.0
gauss_g = np.exp(-(rgd.r_g / rcgauss)**2.0)
for l in l_j:
phit_g = rgd.r_g**l * gauss_g
norm = np.dot((rgd.r_g * phit_g)**2, rgd.dr_g)**.5
phit_g /= norm
bf = BasisFunction(l, rgd.rcut, phit_g, 'gaussian')
bf_j.append(bf)
def __init__(self, symbol, phit_j):
Basis.__init__(self, symbol, 'partial-waves', readxml=False)
self.phit_j = phit_j
def __init__(self, symbol, phit_j):
Basis.__init__(self, symbol, 'partial-waves', readxml=False)
self.phit_j = phit_j
