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))