def test_linkstr_index(self):
idx1 = cistring.gen_linkstr_index_o0(range(4), 2)
idx2 = cistring.gen_linkstr_index(range(4), 2)
idx23 = numpy.array([
[0, 0, 3, 1],
[3, 3, 3, 1],
[1, 0, 4, 1],
[2, 0, 5, 1],
[1, 3, 0, 1],
[2, 3, 1, 1],
])
self.assertTrue(numpy.all(idx1[:, :, 2:] == idx2[:, :, 2:]))
self.assertTrue(numpy.all(idx23 == idx2[3]))
idx1 = cistring.gen_linkstr_index(range(7), 3)
idx2 = cistring.reform_linkstr_index(idx1)
idx3 = cistring.gen_linkstr_index_trilidx(range(7), 3)
idx3[:, :, 1] = 0
self.assertTrue(numpy.all(idx2 == idx3))
tab1 = cistring.gen_cre_str_index_o0(range(8), 4)
tab2 = cistring.gen_cre_str_index_o1(range(8), 4)
self.assertAlmostEqual(abs(tab1 - tab2).max(), 0, 12)
tab1 = cistring.gen_des_str_index_o0(range(8), 4)
tab2 = cistring.gen_des_str_index_o1(range(8), 4)
self.assertAlmostEqual(abs(tab1 - tab2).max(), 0, 12)
tab1 = cistring.gen_linkstr_index_o0(range(8), 4)
tab2 = cistring.gen_linkstr_index(range(8), 4)
self.assertAlmostEqual(abs(tab1 - tab2).sum(), 0, 12)
tab3 = cistring.gen_linkstr_index_o1(range(8), 4)
self.assertAlmostEqual(abs(tab1 - tab3).sum(), 0, 12)
def contract_2e(eri, fcivec, norb, nelec, opt=None):
if isinstance(nelec, (int, numpy.number)):
nelecb = nelec//2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
link_indexa = cistring.gen_linkstr_index_o0(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index_o0(range(norb), nelecb)
na = cistring.num_strings(norb, neleca)
nb = cistring.num_strings(norb, nelecb)
ci0 = fcivec.reshape(na,nb)
t1 = numpy.zeros((norb,norb,na,nb))
for str0, tab in enumerate(link_indexa):
for a, i, str1, sign in tab:
t1[a,i,str1] += sign * ci0[str0]
for str0, tab in enumerate(link_indexb):
for a, i, str1, sign in tab:
t1[a,i,:,str1] += sign * ci0[:,str0]
t1 = numpy.dot(eri.reshape(norb*norb,-1), t1.reshape(norb*norb,-1))
t1 = t1.reshape(norb,norb,na,nb)
fcinew = numpy.zeros_like(ci0)
for str0, tab in enumerate(link_indexa):
for a, i, str1, sign in tab:
fcinew[str1] += sign * t1[a,i,str0]
for str0, tab in enumerate(link_indexb):
for a, i, str1, sign in tab:
fcinew[:,str1] += sign * t1[a,i,:,str0]
return fcinew.reshape(fcivec.shape)
def test_linkstr_index(self):
idx1 = cistring.gen_linkstr_index_o0(range(4), 2)
idx2 = cistring.gen_linkstr_index(range(4), 2)
idx23 = numpy.array([[0, 0, 3, 1],
[3, 3, 3, 1],
[1, 0, 4, 1],
[2, 0, 5, 1],
[1, 3, 0, 1],
[2, 3, 1, 1],])
self.assertTrue(numpy.all(idx1[:,:,2:] == idx2[:,:,2:]))
self.assertTrue(numpy.all(idx23 == idx2[3]))
idx1 = cistring.gen_linkstr_index(range(7), 3)
idx2 = cistring.reform_linkstr_index(idx1)
idx3 = cistring.gen_linkstr_index_trilidx(range(7), 3)
idx3[:,:,1] = 0
self.assertTrue(numpy.all(idx2 == idx3))
tab1 = cistring.gen_cre_str_index_o0(range(8), 4)
tab2 = cistring.gen_cre_str_index_o1(range(8), 4)
self.assertAlmostEqual(abs(tab1 - tab2).max(), 0, 12)
tab1 = cistring.gen_des_str_index_o0(range(8), 4)
tab2 = cistring.gen_des_str_index_o1(range(8), 4)
self.assertAlmostEqual(abs(tab1 - tab2).max(), 0, 12)
tab1 = cistring.gen_linkstr_index_o0(range(8), 4)
tab2 = cistring.gen_linkstr_index(range(8), 4)
self.assertAlmostEqual(abs(tab1 - tab2).sum(), 0, 12)
tab3 = cistring.gen_linkstr_index_o1(range(8), 4)
self.assertAlmostEqual(abs(tab1 - tab3).sum(), 0, 12)
def contract_2e(eri, fcivec, norb, nelec, opt=None):
if isinstance(nelec, (int, numpy.number)):
nelecb = nelec // 2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
link_indexa = cistring.gen_linkstr_index_o0(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index_o0(range(norb), nelecb)
na = cistring.num_strings(norb, neleca)
nb = cistring.num_strings(norb, nelecb)
ci0 = fcivec.reshape(na, nb)
t1 = numpy.zeros((norb, norb, na, nb))
for str0, tab in enumerate(link_indexa):
for a, i, str1, sign in tab:
t1[a, i, str1] += sign * ci0[str0]
for str0, tab in enumerate(link_indexb):
for a, i, str1, sign in tab:
t1[a, i, :, str1] += sign * ci0[:, str0]
t1 = numpy.dot(eri.reshape(norb * norb, -1), t1.reshape(norb * norb, -1))
t1 = t1.reshape(norb, norb, na, nb)
fcinew = numpy.zeros_like(ci0)
for str0, tab in enumerate(link_indexa):
for a, i, str1, sign in tab:
fcinew[str1] += sign * t1[a, i, str0]
for str0, tab in enumerate(link_indexb):
for a, i, str1, sign in tab:
fcinew[:, str1] += sign * t1[a, i, :, str0]
return fcinew.reshape(fcivec.shape)
def contract_1e(f1e, fcivec, norb, nelec):
if isinstance(nelec, (int, numpy.number)):
nelecb = nelec//2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
link_indexa = cistring.gen_linkstr_index_o0(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index_o0(range(norb), nelecb)
na = cistring.num_strings(norb, neleca)
nb = cistring.num_strings(norb, nelecb)
ci0 = fcivec.reshape(na,nb)
t1 = numpy.zeros((norb,norb,na,nb))
for str0, tab in enumerate(link_indexa):
for a, i, str1, sign in tab:
t1[a,i,str1] += sign * ci0[str0]
for str0, tab in enumerate(link_indexb):
for a, i, str1, sign in tab:
t1[a,i,:,str1] += sign * ci0[:,str0]
fcinew = numpy.dot(f1e.reshape(-1), t1.reshape(-1,na*nb))
return fcinew.reshape(fcivec.shape)
def contract_1e(f1e, fcivec, norb, nelec):
if isinstance(nelec, (int, numpy.number)):
nelecb = nelec // 2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
link_indexa = cistring.gen_linkstr_index_o0(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index_o0(range(norb), nelecb)
na = cistring.num_strings(norb, neleca)
nb = cistring.num_strings(norb, nelecb)
ci0 = fcivec.reshape(na, nb)
t1 = numpy.zeros((norb, norb, na, nb))
for str0, tab in enumerate(link_indexa):
for a, i, str1, sign in tab:
t1[a, i, str1] += sign * ci0[str0]
for str0, tab in enumerate(link_indexb):
for a, i, str1, sign in tab:
t1[a, i, :, str1] += sign * ci0[:, str0]
fcinew = numpy.dot(f1e.reshape(-1), t1.reshape(-1, na * nb))
return fcinew.reshape(fcivec.shape)
def contract_1e(f1e, fcivec, norb, nelec):
link_indexa = cistring.gen_linkstr_index_o0(range(norb), nelec)
na = cistring.num_strings(norb, nelec)
t1 = numpy.zeros((norb, norb, na), dtype=numpy.complex128)
for str0, tab in enumerate(link_indexa):
for a, i, str1, sign in tab:
t1[a, i, str1] += sign * fcivec[str0]
fcinew = numpy.dot(f1e.reshape(-1), t1.reshape(-1, na))
return fcinew.reshape(fcivec.shape)
def make_hdiag(h1e, g2e, norb, nelec, opt=None):
if isinstance(nelec, (int, numpy.number)):
nelecb = nelec//2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
link_indexa = cistring.gen_linkstr_index_o0(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index_o0(range(norb), nelecb)
occslista = [tab[:neleca,0] for tab in link_indexa]
occslistb = [tab[:nelecb,0] for tab in link_indexb]
g2e = ao2mo.restore(1, g2e, norb)
diagj = numpy.einsum('iijj->ij',g2e)
diagk = numpy.einsum('ijji->ij',g2e)
hdiag = []
for aocc in occslista:
for bocc in occslistb:
e1 = h1e[aocc,aocc].sum() + h1e[bocc,bocc].sum()
e2 = diagj[aocc][:,aocc].sum() + diagj[aocc][:,bocc].sum() \
+ diagj[bocc][:,aocc].sum() + diagj[bocc][:,bocc].sum() \
- diagk[aocc][:,aocc].sum() - diagk[bocc][:,bocc].sum()
hdiag.append(e1 + e2*.5)
return numpy.array(hdiag)
def make_hdiag(h1e, g2e, norb, nelec, opt=None):
if isinstance(nelec, (int, numpy.number)):
nelecb = nelec // 2
neleca = nelec - nelecb
else:
neleca, nelecb = nelec
link_indexa = cistring.gen_linkstr_index_o0(range(norb), neleca)
link_indexb = cistring.gen_linkstr_index_o0(range(norb), nelecb)
occslista = [tab[:neleca, 0] for tab in link_indexa]
occslistb = [tab[:nelecb, 0] for tab in link_indexb]
g2e = ao2mo.restore(1, g2e, norb)
diagj = numpy.einsum('iijj->ij', g2e)
diagk = numpy.einsum('ijji->ij', g2e)
hdiag = []
for aocc in occslista:
for bocc in occslistb:
e1 = h1e[aocc, aocc].sum() + h1e[bocc, bocc].sum()
e2 = diagj[aocc][:,aocc].sum() + diagj[aocc][:,bocc].sum() \
+ diagj[bocc][:,aocc].sum() + diagj[bocc][:,bocc].sum() \
- diagk[aocc][:,aocc].sum() - diagk[bocc][:,bocc].sum()
hdiag.append(e1 + e2 * .5)
return numpy.array(hdiag)
def make_hdiag(h1e, g2e, norb, nelec, opt=None):
link_indexa = cistring.gen_linkstr_index_o0(range(norb), nelec)
occslista = [tab[:nelec, 0] for tab in link_indexa]
#g2e = pyscf.ao2mo.restore(1, g2e, norb)
diagj = numpy.einsum('iijj->ij', g2e)
diagk = numpy.einsum('ijji->ij', g2e)
hdiag = []
for aocc in occslista:
e1 = h1e[aocc, aocc].sum()
e2 = diagj[aocc][:, aocc].sum() - diagk[aocc][:, aocc].sum()
hdiag.append(e1 + e2 * .5)
return numpy.array(hdiag)
def test_linkstr_index(self):
idx1 = cistring.gen_linkstr_index_o0(range(4), 2)
idx2 = cistring.gen_linkstr_index(range(4), 2)
idx23 = numpy.array([[0, 0, 3, 1],
[3, 3, 3, 1],
[1, 0, 4, 1],
[2, 0, 5, 1],
[1, 3, 0, 1],
[2, 3, 1, 1],])
self.assertTrue(numpy.all(idx1[:,:,2:] == idx2[:,:,2:]))
self.assertTrue(numpy.all(idx23 == idx2[3]))
idx1 = cistring.gen_linkstr_index(range(7), 3)
idx2 = cistring.reform_linkstr_index(idx1)
idx3 = cistring.gen_linkstr_index_trilidx(range(7), 3)
idx3[:,:,1] = 0
self.assertTrue(numpy.all(idx2 == idx3))
def test_linkstr_index(self):
idx1 = cistring.gen_linkstr_index_o0(range(4), 2)
idx2 = cistring.gen_linkstr_index(range(4), 2)
idx23 = numpy.array([[0, 0, 3, 1],
[3, 3, 3, 1],
[1, 0, 4, 1],
[2, 0, 5, 1],
[1, 3, 0, 1],
[2, 3, 1, 1],])
self.assertTrue(numpy.all(idx1[:,:,2:] == idx2[:,:,2:]))
self.assertTrue(numpy.all(idx23 == idx2[3]))
idx1 = cistring.gen_linkstr_index(range(7), 3)
idx2 = cistring.reform_linkstr_index(idx1)
idx3 = cistring.gen_linkstr_index_trilidx(range(7), 3)
idx3[:,:,1] = 0
self.assertTrue(numpy.all(idx2 == idx3))
def contract_2e(eri, fcivec, norb, nelec, opt=None):
link_indexa = cistring.gen_linkstr_index_o0(range(norb), nelec)
na = cistring.num_strings(norb, nelec)
ci0 = fcivec
t1 = numpy.zeros((norb, norb, na), dtype=numpy.complex128)
for str0, tab in enumerate(link_indexa):
for a, i, str1, sign in tab:
t1[a, i, str1] += sign * ci0[str0]
t1 = numpy.dot(eri.reshape(norb * norb, -1), t1.reshape(norb * norb, -1))
t1 = t1.reshape(norb, norb, na)
fcinew = numpy.zeros_like(ci0, dtype=numpy.complex128)
for str0, tab in enumerate(link_indexa):
for a, i, str1, sign in tab:
fcinew[str1] += sign * t1[a, i, str0]
return fcinew.reshape(fcivec.shape)