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Searched refs:transpose_sum (Results 1 – 10 of 10) sorted by relevance

/dports/science/py-pyscf/pyscf-2.0.1/pyscf/fci/
H A Dselected_ci_spin0.py40 lib.transpose_sum(eri1, inplace=True)
61 lib.transpose_sum(eri1, inplace=True)
73 lib.transpose_sum(ci1, inplace=True)
123 lib.transpose_sum(hdiag.reshape(na,na), inplace=True)
H A Ddirect_spin0.py69 return lib.transpose_sum(ci1, inplace=True).reshape(fcivec.shape)
84 lib.transpose_sum(eri, inplace=True)
98 return lib.transpose_sum(ci1, inplace=True).reshape(fcivec.shape)
107 hdiag = lib.transpose_sum(hdiag.reshape(na,na), inplace=True) * .5
274 civec = lib.transpose_sum(civec) * .5
336 c = lib.transpose_sum(c, inplace=True)
H A Dselected_ci_spin0_symm.py43 lib.transpose_sum(eri1, inplace=True)
67 lib.transpose_sum(eri1, inplace=True)
82 lib.transpose_sum(ci1, inplace=True)
H A Ddirect_spin0_symm.py107 return lib.transpose_sum(ci1new, inplace=True).reshape(fcivec_shape)
H A Drdm.py44 rdm2 = lib.transpose_sum(rdm2.reshape(nmo*nmo,-1), inplace=True) * .5
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/test/
H A Dtest_numpy_helper.py52 c = lib.transpose_sum(a)
57 c = lib.transpose_sum(a)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/
H A Duccsd.py453 lib.transpose_sum(buf2[:,p0:p1], inplace=True)
467 lib.transpose_sum(buf2[:,p0:p1], inplace=True)
H A Dccsd.py383 lib.transpose_sum(buf2[:,p0:p1], inplace=True)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/
H A Dnumpy_helper.py611 def transpose_sum(a, inplace=False, out=None): function
/dports/science/py-pyscf/pyscf-2.0.1/
H A DCHANGELOG983 - Efficiency of transpose_sum function