def _test_ea_diag(self, kmf, kshift=0):
cc = kccsd.KUCCSD(kmf)
Ecc = cc.kernel()[0]
eom = kccsd_uhf.EOMEA(cc)
imds = eom.make_imds()
t1a, t1b = imds.t1
nkpts, nocc_a, nvir_a = t1a.shape
nkpts, nocc_b, nvir_b = t1b.shape
nocc = nocc_a + nocc_b
nvir = nvir_a + nvir_b
diag = kccsd_uhf.eaccsd_diag(eom, kshift, imds=imds)
I = np.identity(diag.shape[0], dtype=complex)
indices = np.arange(diag.shape[0])
H = np.zeros((I.shape[0], len(indices)), dtype=complex)
for j, idx in enumerate(indices):
H[:, j] = kccsd_uhf.eaccsd_matvec(eom,
I[:, idx],
kshift,
imds=imds)
diag_ref = np.zeros(len(indices), dtype=complex)
diag_out = np.zeros(len(indices), dtype=complex)
for j, idx in enumerate(indices):
diag_ref[j] = H[idx, j]
diag_out[j] = diag[idx]
diff = np.linalg.norm(diag_ref - diag_out)
self.assertTrue(
abs(diff) < KGCCSD_TEST_THRESHOLD,
"Difference in EA diag: {}".format(diff))
def _test_ip_diag(self,kmf,kshift=0):
cc = kccsd.KUCCSD(kmf)
Ecc = cc.kernel()[0]
eom = kccsd_uhf.EOMIP(cc)
imds = eom.make_imds()
t1a,t1b = imds.t1
nkpts, nocc_a, nvir_a = t1a.shape
nkpts, nocc_b, nvir_b = t1b.shape
nocc = nocc_a + nocc_b
diag = kccsd_uhf.ipccsd_diag(eom,kshift,imds=imds)
I = np.zeros((diag.shape[0],diag.shape[0]),dtype=complex)
I[:nocc,:nocc] = np.identity(nocc,dtype=complex)
indices = get_ip_identity(nocc_a,nocc_b,nvir_a,nvir_b,nkpts,I)
H = np.zeros((I.shape[0],len(indices)),dtype=complex)
for j,idx in enumerate(indices):
H[:,j] = kccsd_uhf.ipccsd_matvec(eom,I[:,idx],kshift,imds=imds)
diag_ref = np.zeros(len(indices),dtype=complex)
diag_out = np.zeros(len(indices),dtype=complex)
for j,idx in enumerate(indices):
diag_ref[j] = H[idx,j]
diag_out[j] = diag[idx]
diff = np.linalg.norm(diag_ref - diag_out)
self.assertTrue(abs(diff) < thresh,"Difference in IP diag: {}".format(diff))
def _test_ea_diag(self,kmf,kshift=0):
cc = kccsd.KUCCSD(kmf)
Ecc = cc.kernel()[0]
eom = kccsd_uhf.EOMEA(cc)
imds = eom.make_imds()
t1a,t1b = imds.t1
nkpts, nocc_a, nvir_a = t1a.shape
nkpts, nocc_b, nvir_b = t1b.shape
nocc = nocc_a + nocc_b
nvir = nvir_a + nvir_b
diag = kccsd_uhf.eaccsd_diag(eom,kshift,imds=imds)
I = np.zeros((diag.shape[0],diag.shape[0]),dtype=complex)
I[:nvir,:nvir] = np.identity(nvir,dtype=complex)
indices = get_ea_identity(kshift,nocc_a,nocc_b,nvir_a,nvir_b,nkpts,I,cc)
H = np.zeros((I.shape[0],len(indices)),dtype=complex)
for j,idx in enumerate(indices):
H[:,j] = kccsd_uhf.eaccsd_matvec(eom,I[:,idx],kshift,imds=imds)
diag_ref = np.zeros(len(indices),dtype=complex)
diag_out = np.zeros(len(indices),dtype=complex)
for j,idx in enumerate(indices):
diag_ref[j] = H[idx,j]
diag_out[j] = diag[idx]
diff = np.linalg.norm(diag_ref - diag_out)
self.assertTrue(abs(diff) < thresh,"Difference in EA diag: {}".format(diff))
def test_he_131_diag(self):
kpts = cell.make_kpts([1,3,1])
kmf = pbcscf.KGHF(cell, kpts, exxdiv=None)
Escf = kmf.scf()
cc = kccsd.KGCCSD(kmf)
Ecc = cc.kernel()[0]
self._test_ip_diag(cc)
self._test_ea_diag(cc)
def test_he_112_diag(self):
kpts = cell.make_kpts([1, 1, 2])
kmf = pbcscf.KGHF(cell, kpts, exxdiv=None)
Escf = kmf.scf()
cc = kccsd.KGCCSD(kmf)
Ecc = cc.kernel()[0]
self._test_ip_diag(cc)
self._test_ea_diag(cc)
def run_kcell(cell, n, nk):
#############################################
# Do a k-point calculation #
#############################################
abs_kpts = cell.make_kpts(nk, wrap_around=True)
#cell.verbose = 7
# HF
kmf = pbcscf.KRHF(cell, abs_kpts, exxdiv=None)
kmf.conv_tol = 1e-14
ekpt = kmf.scf()
# CCSD
cc = pbcc.kccsd_rhf.RCCSD(kmf)
cc.conv_tol = 1e-8
ecc, t1, t2 = cc.kernel()
return ekpt, ecc
def run_kcell(cell, n, nk):
#############################################
# Do a k-point calculation #
#############################################
abs_kpts = cell.make_kpts(nk, wrap_around=True)
#cell.verbose = 7
# HF
kmf = pbcscf.KRHF(cell, abs_kpts, exxdiv=None)
kmf.conv_tol = 1e-14
ekpt = kmf.scf()
# CCSD
cc = pbcc.kccsd_rhf.RCCSD(kmf)
cc.conv_tol = 1e-8
ecc, t1, t2 = cc.kernel()
return ekpt, ecc
def test_frozen_n3(self):
mesh = 5
cell = make_test_cell.test_cell_n3([mesh] * 3)
nk = (1, 1, 2)
ehf_bench = -8.348616843863795
ecc_bench = -0.037920339437169
abs_kpts = cell.make_kpts(nk, with_gamma_point=True)
# RHF calculation
kmf = pbcscf.KRHF(cell, abs_kpts, exxdiv=None)
kmf.conv_tol = 1e-9
ehf = kmf.scf()
# KRCCSD calculation, equivalent to running supercell
# calculation with frozen=[0,1,2] (if done with larger mesh)
cc = pyscf.pbc.cc.kccsd_rhf.RCCSD(kmf, frozen=[[0], [0, 1]])
cc.diis_start_cycle = 1
ecc, t1, t2 = cc.kernel()
self.assertAlmostEqual(ehf, ehf_bench, 9)
self.assertAlmostEqual(ecc, ecc_bench, 9)
def test_frozen_n3(self):
mesh = 5
cell = make_test_cell.test_cell_n3([mesh]*3)
nk = (1, 1, 2)
ehf_bench = -8.348616843863795
ecc_bench = -0.037920339437169
abs_kpts = cell.make_kpts(nk, with_gamma_point=True)
# RHF calculation
kmf = pbcscf.KRHF(cell, abs_kpts, exxdiv=None)
kmf.conv_tol = 1e-9
ehf = kmf.scf()
# KRCCSD calculation, equivalent to running supercell
# calculation with frozen=[0,1,2] (if done with larger mesh)
cc = pbcc.kccsd_rhf.RCCSD(kmf, frozen=[[0],[0,1]])
cc.diis_start_cycle = 1
ecc, t1, t2 = cc.kernel()
self.assertAlmostEqual(ehf, ehf_bench, 9)
self.assertAlmostEqual(ecc, ecc_bench, 7)
