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Searched refs:take_2d (Results 1 – 25 of 29) sorted by relevance

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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/
H A Daddons.py97 t1a = lib.take_2d(tx, idxoa, idxva)
98 t1b = lib.take_2d(tx, idxob, idxvb)
108 t2aa = lib.take_2d(t2, idxoaa.ravel(), idxvaa.ravel())
109 t2bb = lib.take_2d(t2, idxobb.ravel(), idxvbb.ravel())
110 t2ab = lib.take_2d(t2, idxoab.ravel(), idxvab.ravel())
H A Dccsd_t.py199 vooo = lib.take_2d(vooo.reshape(nvir,-1), v_sorted, oo_idx)
209 t2T = lib.take_2d(t2T.reshape(nvir**2,nocc**2), vv_idx, oo_idx, out=t2)
H A Duccsd_t_rdm.py249 dvvvv = lib.take_2d(dvvvv.reshape(nvira**2,nvira**2), idxa, idxa)
252 dvvVV = lib.take_2d(dvvVV.reshape(nvira**2,nvirb**2), idxa, idxb)
254 dVVVV = lib.take_2d(dVVVV.reshape(nvirb**2,nvirb**2), idxb, idxb)
H A Deom_uccsd.py150 r2aaa = lib.take_2d(r2, idxoaa.ravel(), idxva.ravel())
151 r2baa = lib.take_2d(r2, idxoba.ravel(), idxva.ravel())
152 r2abb = lib.take_2d(r2, idxoab.ravel(), idxvb.ravel())
153 r2bbb = lib.take_2d(r2, idxobb.ravel(), idxvb.ravel())
471 r2aaa = lib.take_2d(r2, idxoa.ravel(), idxvaa.ravel())
472 r2aba = lib.take_2d(r2, idxoa.ravel(), idxvba.ravel())
473 r2bab = lib.take_2d(r2, idxob.ravel(), idxvab.ravel())
474 r2bbb = lib.take_2d(r2, idxob.ravel(), idxvbb.ravel())
1117 r1ab = lib.take_2d(rx, idxoa, idxvb)
1118 r1ba = lib.take_2d(rx, idxob, idxva)
[all …]
H A Dccsd_t_rdm_slow.py102 dvvvv = lib.take_2d(dvvvv.reshape(nvir**2,nvir**2), vidx, vidx)
H A Duccsd_rdm.py321 dvvvv = lib.take_2d(dvvvv.reshape(nvira**2,nvira**2), idxa, idxa)
324 dvvVV = lib.take_2d(dvvVV.reshape(nvira**2,nvirb**2), idxa, idxb)
327 dVVVV = lib.take_2d(dVVVV.reshape(nvirb**2,nvirb**2), idxb, idxb)
H A Drccsd.py296 oovv = lib.take_2d(oo, tril2sq[:nocc,:nocc].ravel(), tril2sq[nocc:,nocc:].ravel())
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ao2mo/
H A Daddons.py165 eri = lib.take_2d(eri.reshape(npair,norb**2), tril2sq.ravel(),
183 eri = lib.take_2d(eri.reshape(norb**2,npair),
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/test/
H A Dtest_numpy_helper.py121 self.assertTrue(numpy.array_equal(ref, lib.take_2d(a, idx, idy)))
125 self.assertTrue(numpy.array_equal(ref, lib.take_2d(a, idx, idy)))
126 self.assertTrue(lib.take_2d(a, idx, idy).dtype == numpy.int32)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/
H A Dselected_ci_spin0.py39 eri1 = lib.take_2d(eri1.reshape(norb**2,-1), idx, idx) * 2
107 tmp = lib.take_2d(ci0[i], ci_aidx, ci_bidx)
H A Dspin_op.py232 citmp = lib.take_2d(fcivec, maska, maskb)
244 citmp = lib.take_2d(t1, addra, addrb)
H A Dselected_ci_symm.py50 eri = lib.take_2d(eri, order, order)
67 eri1 = lib.take_2d(eri1.reshape(norb**2,-1), idx, idx) * 2
H A Dselected_ci.py61 eri1 = lib.take_2d(eri1.reshape(norb**2,-1), idx, idx) * 2
167 tmp = lib.take_2d(ci0[i], ci_aidx, ci_bidx)
678 citmp = lib.take_2d(ci_coeff, addra, addrb)
690 citmp = lib.take_2d(t1, maska, maskb)
720 civec = lib.take_2d(fcivec, addrsa, addrsb)
H A Dselected_ci_spin0_symm.py42 eri1 = lib.take_2d(eri1.reshape(norb**2,-1), idx, idx) * 2
H A Ddirect_spin1_symm.py101 lib.take_2d(fcivec, aidx[ir], bidx[wfnsym ^ ir], out=ci0[ir])
257 eri_irs[ir] = lib.take_2d(eri, idx, idx)
H A Ddirect_spin0_symm.py96 lib.take_2d(fcivec, aidx[ir], aidx[wfnsym ^ ir], out=ci0[ir])
H A Daddons.py607 s1 = lib.take_2d(s, idx1, idx2)
/dports/math/py-pandas/pandas-1.2.5/pandas/_libs/
H A Dalgos_take_helper.pxi.in8 # take_1d, take_2d
223 # take_2d internal function
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/ci/
H A Ducisd.py330 lib.take_2d(c2aa.reshape(nocca**2,nvira**2), ooidxa, vvidxa, out=civec[loc[3]:loc[4]])
331 lib.take_2d(c2bb.reshape(noccb**2,nvirb**2), ooidxb, vvidxb, out=civec[loc[4]:loc[5]])
516 bra2aa = lib.take_2d(bra2[0].reshape(nocca**2,nvira**2),
518 ket2aa = lib.take_2d(ket2[0].reshape(nocca**2,nvira**2),
523 bra2bb = lib.take_2d(bra2[2].reshape(noccb**2,nvirb**2),
525 ket2bb = lib.take_2d(ket2[2].reshape(noccb**2,nvirb**2),
H A Dcisd.py432 bra2aa = lib.take_2d(bra2aa.reshape(nocc**2,nvir**2),
435 ket2aa = lib.take_2d(ket2aa.reshape(nocc**2,nvir**2),
H A Dgcisd.py109 c2tril = lib.take_2d(c2.reshape(nocc**2,nvir**2),
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/
H A Dkccsd.py309 lib.take_2d(tx[k], idxoa[k], idxva[k], out=t1a[k])
310 lib.take_2d(tx[k], idxob[k], idxvb[k], out=t1b[k])
326 lib.take_2d(t2[ki,kj,ka], idxoaa.ravel(), idxvaa.ravel(), out=t2aa[ki,kj,ka])
327 lib.take_2d(t2[ki,kj,ka], idxobb.ravel(), idxvbb.ravel(), out=t2bb[ki,kj,ka])
328 lib.take_2d(t2[ki,kj,ka], idxoab.ravel(), idxvab.ravel(), out=t2ab[ki,kj,ka])
H A Deom_kccsd_ghf.py256 r2aaa_tmp = lib.take_2d(r2_tmp, idxoaa.ravel(), idxva[ka])
257 r2baa_tmp = lib.take_2d(r2_tmp, idxoba.ravel(), idxva[ka])
258 r2abb_tmp = lib.take_2d(r2_tmp, idxoab.ravel(), idxvb[ka])
259 r2bbb_tmp = lib.take_2d(r2_tmp, idxobb.ravel(), idxvb[ka])
803 r2aaa_tmp = lib.take_2d(r2_tmp, idxoa[kj], idxvaa.ravel())
804 r2aba_tmp = lib.take_2d(r2_tmp, idxoa[kj], idxvba.ravel())
805 r2bab_tmp = lib.take_2d(r2_tmp, idxob[kj], idxvab.ravel())
806 r2bbb_tmp = lib.take_2d(r2_tmp, idxob[kj], idxvbb.ravel())
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/gw/
H A Dgw_exact.py365 oovv = lib.take_2d(oo, tril2sq[:nocc,:nocc].ravel(), tril2sq[nocc:,nocc:].ravel())
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/
H A Dnumpy_helper.py483 def take_2d(a, idx, idy, out=None): function

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