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TODO.md

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22 lines (18 loc) · 990 Bytes

Update Amps

  • 0101 O^4V^2 t2new += lib.einsum('klij,klab->ijab', Woooo, tau)
  • 2323 O^2V^4 t2new += lib.einsum('abcd,ijcd->ijab', Wvvvv, tau)
  • 1302 O^3V^3 tmp = 2*lib.einsum('akic,kjcb->ijab', Wvoov, t2)
  • 1202 O^3V^3 tmp -= lib.einsum('akci,kjcb->ijab', Wvovo, t2)
  • 1303 O^3V^3 tmp = lib.einsum('akic,kjbc->ijab', Wvoov, t2)
  • 1203 O^3V^3 tmp = lib.einsum('bkci,kjac->ijab', Wvovo, t2)

Intermediates

Woooo

  • 1323 O^4V^2 Wklij += lib.einsum('kcld,ijcd->klij', eris_ovov, t2)
  • Wklij += lib.einsum('kcld,ic,jd->klij', eris_ovov, t1, t1)

Wvoov

  • 0112 O^3V^3 Wakic -= 0.5*lib.einsum('ldkc,ilda->akic', eris_ovov, t2)
  • 0313 O^3V^3 Wakic -= 0.5*lib.einsum('lckd,ilad->akic', eris_ovov, t2)
  • Wakic -= lib.einsum('ldkc,id,la->akic', eris_ovov, t1, t1)

Wovov

  • 0312 O^3V^3 Wakci -= 0.5*lib.einsum('lckd,ilda->akci', eris_ovov, t2)
  • Wakci -= lib.einsum('lckd,id,la->akci', eris_ovov, t1, t1)