def add_pgbf(self, expn, coef, renormalize=True):
from pyquante2.basis.pgbf import pgbf
self.pgbfs.append(pgbf(expn, self.origin,self.powers))
if renormalize:
self.normalize()
def add_pgbf(self, expn, coef, renormalize=True):
from pyquante2.basis.pgbf import pgbf
self.pgbfs.append(pgbf(expn, self.origin, self.powers))
self.coefs.append(coef)
if renormalize:
self.normalize()
p = self.pgbfs[-1]
self.pnorms.append(p.norm)
self.pexps.append(p.exponent)
return
def add_pgbf(self,expn,coef,renormalize=True):
from pyquante2.basis.pgbf import pgbf
self.pgbfs.append(pgbf(expn,self.origin,self.powers))
self.coefs.append(coef)
if renormalize:
self.normalize()
p = self.pgbfs[-1]
self.pnorms.append(p.norm)
self.pexps.append(p.exponent)
return
def test_pgbf(self):
s = pgbf(1.0)
self.assertAlmostEqual(s(0, 0, 0), 0.7127054703549901)
def test_h_atom(self):
"Single primitive approximation to H atom"
s = pgbf(0.285)
self.assertAlmostEqual(T(s, s) + V(s, s, ((0, 0, 0))), -0.424407589178)
def test_nuclear(self):
s = pgbf(1.0)
self.assertAlmostEqual(V(s, s, ((0, 0, 0))), -1.5957691216057328)
def test_kinetic(self):
s = pgbf(1.0)
self.assertAlmostEqual(T(s, s), 1.5)
def test_overlap(self):
s = pgbf(1.0)
self.assertAlmostEqual(S(s, s), 1.0)