Skip to content

Commit

Permalink
Update tests
Browse files Browse the repository at this point in the history
  • Loading branch information
@sunqm
sunqm committed Sep 11, 2023
1 parent 3793499 commit 1fd6dff
Show file tree
Hide file tree
Showing 8 changed files with 73 additions and 102 deletions.
45 changes: 43 additions & 2 deletions pyscf/ci/test/test_ucisd.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -214,6 +214,47 @@ def test_rdm_h4(self):
e2 += mol.energy_nuc()
self.assertAlmostEqual(myci.e_tot, e2, 9)

def test_rdm12(self):
mol = gto.Mole()
mol.verbose = 0
mol.atom = [
['O', ( 0., 0. , 0. )],
['H', ( 0., -0.757, 0.587)],
['H', ( 0., 0.757 , 0.587)],]
mol.basis = {'H': 'sto-3g',
'O': 'sto-3g',}
mol.build()
mf = scf.UHF(mol).run(conv_tol=1e-12)
myci = mf.CISD()
eris = myci.ao2mo()
ecisd, civec = myci.kernel(eris=eris)
self.assertAlmostEqual(ecisd, -0.048878084082066106, 8)

nmoa = mf.mo_energy[0].size
nmob = mf.mo_energy[1].size
rdm1 = myci.make_rdm1(civec)
rdm2 = myci.make_rdm2(civec)
eri_aa = ao2mo.kernel(mf._eri, mf.mo_coeff[0], compact=False).reshape([nmoa]*4)
eri_bb = ao2mo.kernel(mf._eri, mf.mo_coeff[1], compact=False).reshape([nmob]*4)
eri_ab = ao2mo.kernel(mf._eri, [mf.mo_coeff[0], mf.mo_coeff[0],
mf.mo_coeff[1], mf.mo_coeff[1]], compact=False)
eri_ab = eri_ab.reshape(nmoa,nmoa,nmob,nmob)
h1a = reduce(numpy.dot, (mf.mo_coeff[0].T, mf.get_hcore(), mf.mo_coeff[0]))
h1b = reduce(numpy.dot, (mf.mo_coeff[1].T, mf.get_hcore(), mf.mo_coeff[1]))
e2 = (numpy.einsum('ij,ji', h1a, rdm1[0]) +
numpy.einsum('ij,ji', h1b, rdm1[1]) +
numpy.einsum('ijkl,ijkl', eri_aa, rdm2[0]) * .5 +
numpy.einsum('ijkl,ijkl', eri_ab, rdm2[1]) +
numpy.einsum('ijkl,ijkl', eri_bb, rdm2[2]) * .5)
self.assertAlmostEqual(ecisd + mf.e_tot - mol.energy_nuc(), e2, 8)

from_dm2 = (numpy.einsum('ijkk->ji', rdm2[0]) +
numpy.einsum('ijkk->ji', rdm2[1]))/(mol.nelectron-1)
self.assertAlmostEqual(abs(rdm1[0] - from_dm2).max(), 0, 8)
from_dm2 = (numpy.einsum('ijkk->ji', rdm2[2]) +
numpy.einsum('kkij->ji', rdm2[1]))/(mol.nelectron-1)
self.assertAlmostEqual(abs(rdm1[1] - from_dm2).sum(), 0, 8)

def test_ao_direct(self):
mol = gto.Mole()
mol.verbose = 0
Expand Down Expand Up @@ -266,13 +307,13 @@ def test_overlap(self):
nocc = nocca, noccb = (4,3)
numpy.random.seed(2)
nvira, nvirb = nmo-nocca, nmo-noccb
cibra = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1),
cibra = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1)[0],
(numpy.random.rand(nocca,nvira),
numpy.random.rand(noccb,nvirb)),
(numpy.random.rand(nocca,nocca,nvira,nvira),
numpy.random.rand(nocca,noccb,nvira,nvirb),
numpy.random.rand(noccb,noccb,nvirb,nvirb)))
ciket = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1),
ciket = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1)[0],
(numpy.random.rand(nocca,nvira),
numpy.random.rand(noccb,nvirb)),
(numpy.random.rand(nocca,nocca,nvira,nvira),
Expand Down
70 changes: 0 additions & 70 deletions pyscf/ci/ucisd.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -977,73 +977,3 @@ def nuc_grad_method(self):

def _cp(a):
return numpy.array(a, copy=False, order='C')


if __name__ == '__main__':
from pyscf import gto

mol = gto.Mole()
mol.verbose = 0
mol.atom = [
['O', ( 0., 0. , 0. )],
['H', ( 0., -0.757, 0.587)],
['H', ( 0., 0.757 , 0.587)],]
mol.basis = {'H': 'sto-3g',
'O': 'sto-3g',}
# mol.build()
# mf = scf.UHF(mol).run(conv_tol=1e-14)
# myci = CISD(mf)
# eris = myci.ao2mo()
# ecisd, civec = myci.kernel(eris=eris)
# print(ecisd - -0.048878084082066106)
#
# nmoa = mf.mo_energy[0].size
# nmob = mf.mo_energy[1].size
# rdm1 = myci.make_rdm1(civec)
# rdm2 = myci.make_rdm2(civec)
# eri_aa = ao2mo.kernel(mf._eri, mf.mo_coeff[0], compact=False).reshape([nmoa]*4)
# eri_bb = ao2mo.kernel(mf._eri, mf.mo_coeff[1], compact=False).reshape([nmob]*4)
# eri_ab = ao2mo.kernel(mf._eri, [mf.mo_coeff[0], mf.mo_coeff[0],
# mf.mo_coeff[1], mf.mo_coeff[1]], compact=False)
# eri_ab = eri_ab.reshape(nmoa,nmoa,nmob,nmob)
# h1a = reduce(numpy.dot, (mf.mo_coeff[0].T, mf.get_hcore(), mf.mo_coeff[0]))
# h1b = reduce(numpy.dot, (mf.mo_coeff[1].T, mf.get_hcore(), mf.mo_coeff[1]))
# e2 = (numpy.einsum('ij,ji', h1a, rdm1[0]) +
# numpy.einsum('ij,ji', h1b, rdm1[1]) +
# numpy.einsum('ijkl,ijkl', eri_aa, rdm2[0]) * .5 +
# numpy.einsum('ijkl,ijkl', eri_ab, rdm2[1]) +
# numpy.einsum('ijkl,ijkl', eri_bb, rdm2[2]) * .5)
# print(ecisd + mf.e_tot - mol.energy_nuc() - e2) # = 0
#
# print(abs(rdm1[0] - (numpy.einsum('ijkk->ji', rdm2[0]) +
# numpy.einsum('ijkk->ji', rdm2[1]))/(mol.nelectron-1)).sum())
# print(abs(rdm1[1] - (numpy.einsum('ijkk->ji', rdm2[2]) +
# numpy.einsum('kkij->ji', rdm2[1]))/(mol.nelectron-1)).sum())

if 1:
from pyscf.ci import ucisd
from pyscf import fci
nmo = 8
nocc = nocca, noccb = (4,3)
numpy.random.seed(2)
nvira, nvirb = nmo-nocca, nmo-noccb
cibra = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1),
(numpy.random.rand(nocca,nvira),
numpy.random.rand(noccb,nvirb)),
(numpy.random.rand(nocca,nocca,nvira,nvira),
numpy.random.rand(nocca,noccb,nvira,nvirb),
numpy.random.rand(noccb,noccb,nvirb,nvirb)))
ciket = ucisd.amplitudes_to_cisdvec(numpy.random.rand(1),
(numpy.random.rand(nocca,nvira),
numpy.random.rand(noccb,nvirb)),
(numpy.random.rand(nocca,nocca,nvira,nvira),
numpy.random.rand(nocca,noccb,nvira,nvirb),
numpy.random.rand(noccb,noccb,nvirb,nvirb)))
fcibra = ucisd.to_fcivec(cibra, nmo, nocc)
fciket = ucisd.to_fcivec(ciket, nmo, nocc)
s_mo = (numpy.random.random((nmo,nmo)),
numpy.random.random((nmo,nmo)))
s_mo = (s_mo[0], s_mo[0])
s0 = fci.addons.overlap(fcibra, fciket, nmo, nocc, s_mo)
s1 = ucisd.overlap(cibra, ciket, nmo, nocc, s_mo)
print(s1, s0, 9)
28 changes: 14 additions & 14 deletions pyscf/dft/test/test_libxc.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -250,38 +250,38 @@ def test_m05x(self):
test_ref = numpy.array([-1.57730394, -2.12127045,-2.11297165,-0.00315462,
0.00000000, -0.00446935, 3.45640232, 4.42563831]) # libxc-5.1.2
exc, vxc, fxc, kxc = dft.libxc.eval_xc('1.38888888889*m05,', rho, 1, deriv=1)
self.assertAlmostEqual(float(exc)*1.8, test_ref[0], 5)
self.assertAlmostEqual(float(exc[0])*1.8, test_ref[0], 5)
self.assertAlmostEqual(abs(vxc[0]-test_ref[1:3]).max(), 0, 6)
self.assertAlmostEqual(abs(vxc[1]-test_ref[3:6]).max(), 0, 6)
self.assertAlmostEqual(abs(vxc[3]-test_ref[6:8]).max(), 0, 5)

exc, vxc, fxc, kxc = dft.libxc.eval_xc('1.38888888889*m05,', rho[0], 0, deriv=1)
self.assertAlmostEqual(float(exc), -0.5746231988116002, 5)
self.assertAlmostEqual(float(vxc[0]), -0.8806121005703862, 6)
self.assertAlmostEqual(float(vxc[1]), -0.0032300155406846756, 7)
self.assertAlmostEqual(float(vxc[3]), 0.4474953100487698, 5)
self.assertAlmostEqual(float(exc[0]), -0.5746231988116002, 5)
self.assertAlmostEqual(float(vxc[0][0]), -0.8806121005703862, 6)
self.assertAlmostEqual(float(vxc[1][0]), -0.0032300155406846756, 7)
self.assertAlmostEqual(float(vxc[3][0]), 0.4474953100487698, 5)

def test_camb3lyp(self):
rho = numpy.array([1., 1., 0.1, 0.1]).reshape(-1,1)
exc, vxc, fxc, kxc = dft.libxc.eval_xc('camb3lyp', rho, 0, deriv=1)
self.assertAlmostEqual(float(exc), -0.5752559666317147, 7)
self.assertAlmostEqual(float(vxc[0]), -0.7709812578936763, 7)
self.assertAlmostEqual(float(vxc[1]), -0.0029862221286189846, 7)
self.assertAlmostEqual(float(exc[0]), -0.5752559666317147, 7)
self.assertAlmostEqual(float(vxc[0][0]), -0.7709812578936763, 7)
self.assertAlmostEqual(float(vxc[1][0]), -0.0029862221286189846, 7)

self.assertEqual(dft.libxc.rsh_coeff('camb3lyp'), (0.33, 0.65, -0.46))

rho = numpy.array([1., 1., 0.1, 0.1]).reshape(-1,1)
exc, vxc, fxc, kxc = dft.libxc.eval_xc('RSH(0.5,0.65,-0.46) + 0.46*ITYH + .35*B88,', rho, 0, deriv=1)
self.assertAlmostEqual(float(exc), -0.48916154057161476, 9)
self.assertAlmostEqual(float(vxc[0]), -0.6761177630311709, 9)
self.assertAlmostEqual(float(vxc[1]), -0.002949151742087167, 9)
self.assertAlmostEqual(float(exc[0]), -0.48916154057161476, 9)
self.assertAlmostEqual(float(vxc[0][0]), -0.6761177630311709, 9)
self.assertAlmostEqual(float(vxc[1][0]), -0.002949151742087167, 9)

def test_ityh(self):
rho = numpy.array([1., 1., 0.1, 0.1]).reshape(-1,1)
exc, vxc, fxc, kxc = dft.libxc.eval_xc('ityh,', rho, 0, deriv=1)
self.assertAlmostEqual(float(exc), -0.6359945579326314, 7)
self.assertAlmostEqual(float(vxc[0]), -0.8712041561251518, 7)
self.assertAlmostEqual(float(vxc[1]), -0.003911167644579979, 7)
self.assertAlmostEqual(float(exc[0]), -0.6359945579326314, 7)
self.assertAlmostEqual(float(vxc[0][0]), -0.8712041561251518, 7)
self.assertAlmostEqual(float(vxc[1][0]), -0.003911167644579979, 7)
self.assertEqual(dft.libxc.rsh_coeff('ityh,'), (0.2, 0.0, 0.0))

def test_deriv_order(self):
Expand Down
22 changes: 11 additions & 11 deletions pyscf/dft/test/test_xcfun.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -203,31 +203,31 @@ def test_m05x(self):
test_ref = numpy.array([-1.57876583, -2.12127045,-2.11264351,-0.00315462,
0.00000000, -0.00444560, 3.45640232, 4.4349756])
exc, vxc, fxc, kxc = dft.xcfun.eval_xc('m05,', rho, 1, deriv=3)
self.assertAlmostEqual(float(exc)*1.8, test_ref[0], 5)
self.assertAlmostEqual(float(exc[0])*1.8, test_ref[0], 5)
self.assertAlmostEqual(abs(vxc[0]-test_ref[1:3]).max(), 0, 6)
self.assertAlmostEqual(abs(vxc[1]-test_ref[3:6]).max(), 0, 6)
self.assertAlmostEqual(abs(vxc[3]-test_ref[6:8]).max(), 0, 5)

exc, vxc, fxc, kxc = dft.xcfun.eval_xc('m05,', rho[0], 0, deriv=3)
self.assertAlmostEqual(float(exc), -0.5746231988116002, 5)
self.assertAlmostEqual(float(vxc[0]), -0.8806121005703862, 6)
self.assertAlmostEqual(float(vxc[1]), -0.0032300155406846756, 7)
self.assertAlmostEqual(float(vxc[3]), 0.4474953100487698, 5)
self.assertAlmostEqual(float(exc[0]), -0.5746231988116002, 5)
self.assertAlmostEqual(float(vxc[0][0]), -0.8806121005703862, 6)
self.assertAlmostEqual(float(vxc[1][0]), -0.0032300155406846756, 7)
self.assertAlmostEqual(float(vxc[3][0]), 0.4474953100487698, 5)

def test_camb3lyp(self):
rho = numpy.array([1., 1., 0.1, 0.1]).reshape(-1,1)
exc, vxc, fxc, kxc = dft.xcfun.eval_xc('camb3lyp', rho, 0, deriv=1)
self.assertAlmostEqual(float(exc), -0.5752559666317147, 5)
self.assertAlmostEqual(float(vxc[0]), -0.7709812578936763, 5)
self.assertAlmostEqual(float(vxc[1]), -0.0029862221286189846, 7)
self.assertAlmostEqual(float(exc[0]), -0.5752559666317147, 5)
self.assertAlmostEqual(float(vxc[0][0]), -0.7709812578936763, 5)
self.assertAlmostEqual(float(vxc[1][0]), -0.0029862221286189846, 7)

self.assertEqual(dft.xcfun.rsh_coeff('camb3lyp'), (0.33, 0.65, -0.46))

rho = numpy.array([1., 1., 0.1, 0.1]).reshape(-1,1)
exc, vxc, fxc, kxc = dft.xcfun.eval_xc('RSH(0.65;-0.46;0.5) + BECKECAMX', rho, 0, deriv=1)
self.assertAlmostEqual(float(exc), -0.48916154057161476, 9)
self.assertAlmostEqual(float(vxc[0]), -0.6761177630311709, 9)
self.assertAlmostEqual(float(vxc[1]), -0.002949151742087167, 9)
self.assertAlmostEqual(float(exc[0]), -0.48916154057161476, 9)
self.assertAlmostEqual(float(vxc[0][0]), -0.6761177630311709, 9)
self.assertAlmostEqual(float(vxc[1][0]), -0.002949151742087167, 9)

def test_define_xc(self):
def eval_xc(xc_code, rho, spin=0, relativity=0, deriv=1, verbose=None):
Expand Down
2 changes: 1 addition & 1 deletion pyscf/fci/direct_spin1_cyl_sym.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -62,7 +62,7 @@ def contract_2e(eri, fcivec, norb, nelec, link_index=None, orbsym=None, wfnsym=0

wfn_momentum = symm.basis.linearmole_irrep2momentum(wfnsym)
wfnsym_in_d2h = wfnsym % 10
wfn_ungerade = wfnsym_in_d2h >= 4
wfn_ungerade = int(wfnsym_in_d2h >= 4)
orbsym_d2h = orbsym % 10
orb_ungerade = orbsym_d2h >= 4
if np.any(orb_ungerade) or wfn_ungerade:
Expand Down
2 changes: 1 addition & 1 deletion pyscf/pbc/dft/test/test_multigrid.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -466,7 +466,7 @@ def test_rcut_vs_ke_cut(self):
self.assertAlmostEqual(exc1, exc2, 7)
self.assertAlmostEqual(abs(v1-v2).max(), 0, 7)

def test_multigrid_krks_1(self):
def test_multigrid_krks_high_cost(self):
cell = gto.M(
a = numpy.eye(3)*3.5668,
atom = '''C 0. 0. 0.
Expand Down
4 changes: 2 additions & 2 deletions pyscf/pbc/gto/test/test_cell.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -158,12 +158,12 @@ def test_ewald_vs_supercell(self):

celldims = [2, 1, 1]
scell = pbctools.super_cell(cell, celldims)
e_nuc_2 = scell.energy_nuc() / np.product(celldims)
e_nuc_2 = scell.energy_nuc() / np.prod(celldims)
self.assertAlmostEqual(e_nuc_1, e_nuc_2, 8)

celldims = [2, 2, 1]
scell = pbctools.super_cell(cell, celldims)
e_nuc_2 = scell.energy_nuc() / np.product(celldims)
e_nuc_2 = scell.energy_nuc() / np.prod(celldims)
self.assertAlmostEqual(e_nuc_1, e_nuc_2, 8)

def test_ewald_2d_inf_vacuum(self):
Expand Down
2 changes: 1 addition & 1 deletion pyscf/pbc/lib/kpts.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -273,7 +273,7 @@ def make_k4_ibz(kpts, sym='s1', return_ops=False):
idx = np.lexsort(k4_s2.T[::-1,:])
bz2ibz_s2 = np.arange(len(bz2ibz))
for i in range(len(bz2ibz)):
bz2ibz_s2[i] = np.where(idx == ibz_s22ibz_s2_refine[ibz2ibz_s2[bz2ibz[i]]])[0]
bz2ibz_s2[i] = np.where(idx == ibz_s22ibz_s2_refine[ibz2ibz_s2[bz2ibz[i]]])[0][0]
return k4_s2[idx], weight_s2[idx], bz2ibz_s2
else:
k4_s4 = []
Expand Down

0 comments on commit 1fd6dff

Please sign in to comment.