Python make_hdiag示例

示例#1

def make_hdiag(h1e, eri, ci_strs, norb, nelec):
    hdiag = select_ci.make_hdiag(h1e, eri, ci_strs, norb, nelec)
    na = len(ci_strs[0])
    lib.transpose_sum(hdiag.reshape(na, na), inplace=True)
    hdiag *= .5
    return hdiag

示例#2

文件： select_ci_spin0.py 项目： eronca/pyscf

def make_hdiag(h1e, eri, ci_strs, norb, nelec):
    hdiag = select_ci.make_hdiag(h1e, eri, ci_strs, norb, nelec)
    na = len(ci_strs[0])
    lib.transpose_sum(hdiag.reshape(na,na), inplace=True)
    hdiag *= .5
    return hdiag

示例#3

 def test_hdiag(self):
     hdiag = select_ci.make_hdiag(h1, eri, ci_strs, norb, nelec)
     self.assertAlmostEqual(finger(hdiag), 8.2760894885437377, 9)

示例#4

文件： test_select_ci.py 项目： eronca/pyscf

 def test_hdiag(self):
     hdiag = select_ci.make_hdiag(h1, eri, ci_strs, norb, nelec)
     self.assertAlmostEqual(finger(hdiag), 8.2760894885437377, 9)