def large_ci(self, civec_strs, norb, nelec, tol=.1, return_strs=True):
nelec = direct_spin1._unpack_nelec(nelec, self.spin)
ci, _, (strsa, strsb) = _unpack(civec_strs, nelec, self._strs)
addra, addrb = numpy.where(abs(ci) > tol)
if return_strs:
strsa = [bin(x) for x in strsa[addra]]
strsb = [bin(x) for x in strsb[addrb]]
return list(zip(ci[addra, addrb], strsa, strsb))
else:
occslsta = cistring._strs2occslst(strsa[addra], norb)
occslstb = cistring._strs2occslst(strsb[addrb], norb)
return list(zip(ci[addra, addrb], occslsta, occslstb))
def large_ci(self, civec_strs, norb, nelec, tol=.1, return_strs=True):
nelec = direct_spin1._unpack_nelec(nelec, self.spin)
ci, _, (strsa, strsb) = _unpack(civec_strs, nelec, self._strs)
addra, addrb = numpy.where(abs(ci) > tol)
if return_strs:
strsa = [bin(x) for x in strsa[addra]]
strsb = [bin(x) for x in strsb[addrb]]
return list(zip(ci[addra,addrb], strsa, strsb))
else:
occslsta = cistring._strs2occslst(strsa[addra], norb)
occslstb = cistring._strs2occslst(strsb[addrb], norb)
return list(zip(ci[addra,addrb], occslsta, occslstb))
def large_ci(ci, norb, nelec, tol=.1, return_strs=True):
'''Search for the largest CI coefficients
'''
neleca, nelecb = _unpack(nelec)
addra, addrb = numpy.where(abs(ci) > tol)
strsa = cistring.addrs2str(norb, neleca, addra)
strsb = cistring.addrs2str(norb, nelecb, addrb)
if return_strs:
strsa = [bin(x) for x in strsa]
strsb = [bin(x) for x in strsb]
return list(zip(ci[addra, addrb], strsa, strsb))
else:
occslsta = cistring._strs2occslst(strsa, norb)
occslstb = cistring._strs2occslst(strsb, norb)
return list(zip(ci[addra, addrb], occslsta, occslstb))
def large_ci(ci, norb, nelec, tol=.1, return_strs=True):
'''Search for the largest CI coefficients
'''
neleca, nelecb = _unpack(nelec)
addra, addrb = numpy.where(abs(ci) > tol)
if addra.size == 0: # No large CI coefficient > tol
addra, addrb = numpy.unravel_index(numpy.argmax(abs(ci)), ci.shape)
addra = numpy.asarray([addra])
addrb = numpy.asarray([addrb])
strsa = cistring.addrs2str(norb, neleca, addra)
strsb = cistring.addrs2str(norb, nelecb, addrb)
if return_strs:
strsa = [bin(x) for x in strsa]
strsb = [bin(x) for x in strsb]
return list(zip(ci[addra, addrb], strsa, strsb))
else:
occslsta = cistring._strs2occslst(strsa, norb)
occslstb = cistring._strs2occslst(strsb, norb)
return list(zip(ci[addra, addrb], occslsta, occslstb))
def large_ci(ci, norb, nelec, tol=LARGE_CI_TOL, return_strs=RETURN_STRS):
'''Search for the largest CI coefficients
'''
neleca, nelecb = _unpack(nelec)
addra, addrb = numpy.where(abs(ci) > tol)
if addra.size == 0:
# No large CI coefficient > tol, search for the largest coefficient
addra, addrb = numpy.unravel_index(numpy.argmax(abs(ci)), ci.shape)
addra = numpy.asarray([addra])
addrb = numpy.asarray([addrb])
strsa = cistring.addrs2str(norb, neleca, addra)
strsb = cistring.addrs2str(norb, nelecb, addrb)
if return_strs:
strsa = [bin(x) for x in strsa]
strsb = [bin(x) for x in strsb]
return list(zip(ci[addra,addrb], strsa, strsb))
else:
occslsta = cistring._strs2occslst(strsa, norb)
occslstb = cistring._strs2occslst(strsb, norb)
return list(zip(ci[addra,addrb], occslsta, occslstb))
def large_ci(ci, norb, nelec, tol=LARGE_CI_TOL, return_strs=RETURN_STRS):
'''Search for the largest CI coefficients
'''
neleca, nelecb = _unpack_nelec(nelec)
na = cistring.num_strings(norb, neleca)
nb = cistring.num_strings(norb, nelecb)
assert (ci.shape == (na, nb))
addra, addrb = numpy.where(abs(ci) > tol)
if addra.size == 0:
# No large CI coefficient > tol, search for the largest coefficient
addra, addrb = numpy.unravel_index(numpy.argmax(abs(ci)), ci.shape)
addra = numpy.asarray([addra])
addrb = numpy.asarray([addrb])
strsa = cistring.addrs2str(norb, neleca, addra)
strsb = cistring.addrs2str(norb, nelecb, addrb)
if return_strs:
strsa = [bin(x) for x in strsa]
strsb = [bin(x) for x in strsb]
return list(zip(ci[addra, addrb], strsa, strsb))
else:
occslsta = cistring._strs2occslst(strsa, norb)
occslstb = cistring._strs2occslst(strsb, norb)
return list(zip(ci[addra, addrb], occslsta, occslstb))
def test_strings4orblist(self):
ref = ['0b1010', '0b100010', '0b101000', '0b10000010', '0b10001000',
'0b10100000']
for i, x in enumerate(cistring.gen_strings4orblist([1,3,5,7], 2)):
self.assertEqual(bin(x), ref[i])
ref = ['0b11', '0b101', '0b110', '0b1001', '0b1010', '0b1100',
'0b10001', '0b10010', '0b10100', '0b11000']
for i, x in enumerate(cistring.gen_strings4orblist(range(5), 2)):
self.assertEqual(bin(x), ref[i])
strs = cistring.gen_strings4orblist(range(8), 4)
occlst = cistring._gen_occslst(range(8), 4)
self.assertAlmostEqual(abs(occlst - cistring._strs2occslst(strs, 8)).sum(), 0, 12)
self.assertAlmostEqual(abs(strs - cistring._occslst2strs(occlst)).sum(), 0, 12)
def make_hdiag(h1e, eri, ci_strs, norb, nelec):
ci_coeff, nelec, ci_strs = _unpack(None, nelec, ci_strs)
na = len(ci_strs[0])
nb = len(ci_strs[1])
hdiag = numpy.empty(na * nb)
h1e = numpy.asarray(h1e, order='C')
eri = ao2mo.restore(1, eri, norb)
jdiag = numpy.asarray(numpy.einsum('iijj->ij', eri), order='C')
kdiag = numpy.asarray(numpy.einsum('ijji->ij', eri), order='C')
c_h1e = h1e.ctypes.data_as(ctypes.c_void_p)
c_jdiag = jdiag.ctypes.data_as(ctypes.c_void_p)
c_kdiag = kdiag.ctypes.data_as(ctypes.c_void_p)
occslsta = cistring._strs2occslst(ci_strs[0], norb)
occslstb = cistring._strs2occslst(ci_strs[1], norb)
libfci.FCImake_hdiag_uhf(hdiag.ctypes.data_as(ctypes.c_void_p), c_h1e,
c_h1e, c_jdiag, c_jdiag, c_jdiag, c_kdiag,
c_kdiag, ctypes.c_int(norb), ctypes.c_int(na),
ctypes.c_int(nb), ctypes.c_int(nelec[0]),
ctypes.c_int(nelec[1]),
occslsta.ctypes.data_as(ctypes.c_void_p),
occslstb.ctypes.data_as(ctypes.c_void_p))
return hdiag
def make_hdiag(h1e, eri, ci_strs, norb, nelec):
ci_coeff, nelec, ci_strs = _unpack(None, nelec, ci_strs)
na = len(ci_strs[0])
nb = len(ci_strs[1])
hdiag = numpy.empty(na*nb)
h1e = numpy.asarray(h1e, order='C')
eri = ao2mo.restore(1, eri, norb)
jdiag = numpy.asarray(numpy.einsum('iijj->ij',eri), order='C')
kdiag = numpy.asarray(numpy.einsum('ijji->ij',eri), order='C')
c_h1e = h1e.ctypes.data_as(ctypes.c_void_p)
c_jdiag = jdiag.ctypes.data_as(ctypes.c_void_p)
c_kdiag = kdiag.ctypes.data_as(ctypes.c_void_p)
occslsta = cistring._strs2occslst(ci_strs[0], norb)
occslstb = cistring._strs2occslst(ci_strs[1], norb)
libfci.FCImake_hdiag_uhf(hdiag.ctypes.data_as(ctypes.c_void_p),
c_h1e, c_h1e, c_jdiag, c_jdiag, c_jdiag, c_kdiag, c_kdiag,
ctypes.c_int(norb),
ctypes.c_int(na), ctypes.c_int(nb),
ctypes.c_int(nelec[0]), ctypes.c_int(nelec[1]),
occslsta.ctypes.data_as(ctypes.c_void_p),
occslstb.ctypes.data_as(ctypes.c_void_p))
return hdiag
def test_strings4orblist(self):
ref = [
'0b1010', '0b100010', '0b101000', '0b10000010', '0b10001000',
'0b10100000'
]
for i, x in enumerate(cistring.gen_strings4orblist([1, 3, 5, 7], 2)):
self.assertEqual(bin(x), ref[i])
ref = [
'0b11', '0b101', '0b110', '0b1001', '0b1010', '0b1100', '0b10001',
'0b10010', '0b10100', '0b11000'
]
for i, x in enumerate(cistring.gen_strings4orblist(range(5), 2)):
self.assertEqual(bin(x), ref[i])
strs = cistring.gen_strings4orblist(range(8), 4)
occlst = cistring._gen_occslst(range(8), 4)
self.assertAlmostEqual(
abs(occlst - cistring._strs2occslst(strs, 8)).sum(), 0, 12)
self.assertAlmostEqual(
abs(strs - cistring._occslst2strs(occlst)).sum(), 0, 12)
