def test_pre_nao(self):
c = nao.prenao(mol, mf.make_rdm1())
self.assertAlmostEqual(numpy.linalg.norm(c), 5.7742626195362039, 9)
self.assertAlmostEqual(abs(c).sum(), 33.214804163888289, 6)
c = nao.prenao(mol1, mf1.make_rdm1())
self.assertAlmostEqual(numpy.linalg.norm(c), 5.5434134741828105, 9)
self.assertAlmostEqual(abs(c).sum(), 31.999905597187052, 6)
def test_pre_nao(self):
c = nao.prenao(mol, mf.make_rdm1())
self.assertAlmostEqual(numpy.linalg.norm(c), 5.7742626195362039, 9)
self.assertAlmostEqual(abs(c).sum(), 33.214804163888289, 6)
c = nao.prenao(mol1, mf1.make_rdm1())
self.assertAlmostEqual(numpy.linalg.norm(c), 5.5434134741828105, 9)
self.assertAlmostEqual(abs(c).sum(), 31.999905597187052, 6)
# adjust phase
for i in range(c_orth.shape[1]):
if c_orth[i,i] < 0:
c_orth[:,i] *= -1
return c_orth
if __name__ == '__main__':
from pyscf import gto
from pyscf import scf
from pyscf.lo import nao
mol = gto.Mole()
mol.verbose = 1
mol.output = 'out_orth'
mol.atom.extend([
['O' , (0. , 0. , 0.)],
[1 , (0. , -0.757 , 0.587)],
[1 , (0. , 0.757 , 0.587)] ])
mol.basis = {'H': '6-31g',
'O': '6-31g',}
mol.build()
mf = scf.RHF(mol)
mf.scf()
c0 = nao.prenao(mol, mf.make_rdm1())
c = orth_ao(mol, 'meta_lowdin', c0)
s = mol.intor_symmetric('cint1e_ovlp_sph')
p = reduce(numpy.dot, (s, mf.make_rdm1(), s))
print(reduce(numpy.dot, (c.T, p, c)).diagonal())
for i in range(c_orth.shape[1]):
if c_orth[i, i] < 0:
c_orth[:, i] *= -1
return c_orth
if __name__ == '__main__':
from pyscf import gto
from pyscf import scf
from pyscf.lo import nao
mol = gto.Mole()
mol.verbose = 1
mol.output = 'out_orth'
mol.atom.extend([['O', (0., 0., 0.)], [1, (0., -0.757, 0.587)],
[1, (0., 0.757, 0.587)]])
mol.basis = {
'H': '6-31g',
'O': '6-31g',
}
mol.build()
mf = scf.RHF(mol)
mf.scf()
c0 = nao.prenao(mol, mf.make_rdm1())
c = orth_ao(mol, 'meta_lowdin', c0)
s = mol.intor_symmetric('cint1e_ovlp_sph')
p = reduce(numpy.dot, (s, mf.make_rdm1(), s))
print(reduce(numpy.dot, (c.T, p, c)).diagonal())
def test_pre_nao(self):
c = nao.prenao(mol, mf.make_rdm1())
self.assertAlmostEqual(numpy.linalg.norm(c), 5.7742626195362039, 9)
self.assertAlmostEqual(abs(c).sum(), 33.214804163888289, 6)
def test_pre_nao(self):
c = nao.prenao(mol, mf.make_rdm1())
self.assertAlmostEqual(numpy.linalg.norm(c), 7.2617698799320358, 9)
self.assertAlmostEqual(abs(c).sum(), 40.032576928168687, 8)
def test_pre_nao(self):
c = nao.prenao(mol, mf.make_rdm1())
self.assertAlmostEqual(numpy.linalg.norm(c), 5.7742626195362039, 9)
self.assertAlmostEqual(abs(c).sum(), 33.214804163888289, 6)
