Skip to content

Commit

Permalink
Finished and tested left-EAEOM3 routine.
Browse files Browse the repository at this point in the history
  • Loading branch information
@kgururangan
kgururangan committed Apr 13, 2024
1 parent fb0a8df commit c900b8c
Show file tree
Hide file tree
Showing 4 changed files with 295 additions and 76 deletions.
210 changes: 158 additions & 52 deletions ccpy/left/left_eaeom3.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -59,16 +59,16 @@ def build_LH_2A(L, LH, H, T, X):
LH.aa += 0.25 * np.einsum("efj,efab->abj", L.aa, H.aa.vvvv, optimize=True)
LH.aa -= 0.5 * np.einsum("mjab,m->abj", H.aa.oovv, X["a"]["o"], optimize=True)
# parts contracted with L3
LH.aa += 0.5 * np.einsum("fenb,aefjn->abj", H.aa.vvov, L.aaa, optimize=True)
LH.aa += np.einsum("efbn,aefjn->abj", H.ab.vvvo, L.aab, optimize=True)
LH.aa += 0.5 * np.einsum("fena,ebfjn->abj", H.aa.vvov, L.aaa, optimize=True)
LH.aa += np.einsum("efan,ebfjn->abj", H.ab.vvvo, L.aab, optimize=True)
LH.aa -= 0.25 * np.einsum("fjnm,abfmn->abj", H.aa.vooo, L.aaa, optimize=True)
LH.aa -= 0.5 * np.einsum("jfmn,abfmn->abj", H.ab.ovoo, L.aab, optimize=True)
# 3-body hbar terms
LH.aa += np.einsum("mbn,jmna->abj", X["aa"]["ovo"], H.aa.ooov, optimize=True)
LH.aa -= np.einsum("amn,jnbm->abj", X["ab"]["voo"], H.ab.oovo, optimize=True)
LH.aa -= np.einsum("aef,fjeb->abj", X["aa"]["vvv"], H.aa.vovv, optimize=True)
LH.aa -= np.einsum("aef,jfbe->abj", X["ab"]["vvv"], H.ab.ovvv, optimize=True)
LH.aa += 0.5 * np.einsum("mej,emba->abj", X["aa"]["ovo"], H.aa.vovv, optimize=True)
# 3-body hbar terms (verified against explicit 3-body hbars)
LH.aa += np.einsum("mbn,jmna->abj", X["aa"]["ovo"], H.aa.ooov, optimize=True) #
LH.aa -= np.einsum("amn,jnbm->abj", X["ab"]["voo"], H.ab.oovo, optimize=True) #
LH.aa -= np.einsum("aef,fjeb->abj", X["aa"]["vvv"], H.aa.vovv, optimize=True) #
LH.aa -= np.einsum("aef,jfbe->abj", X["ab"]["vvv"], H.ab.ovvv, optimize=True) #
LH.aa -= 0.5 * np.einsum("mej,emba->abj", X["aa"]["ovo"], H.aa.vovv, optimize=True)
LH.aa -= np.transpose(LH.aa, (1, 0, 2))
return LH

Expand All @@ -85,39 +85,21 @@ def build_LH_2B(L, LH, H, T, X):
LH.ab += np.einsum("efj,efab->abj", L.ab, H.ab.vvvv, optimize=True)
LH.ab -= np.einsum("mjab,m->abj", H.ab.oovv, X["a"]["o"], optimize=True)
# parts contracted with L3
LH.ab += 0.5 * np.einsum("fena,efbnj->abj", H.aa.vvov, L.aab, optimize=True)
LH.ab += np.einsum("efan,efbnj->abj", H.ab.vvvo, L.abb, optimize=True)
LH.ab += np.einsum("fenb,afenj->abj", H.ab.vvov, L.aab, optimize=True)
LH.ab += 0.5 * np.einsum("fenb,afenj->abj", H.bb.vvov, L.abb, optimize=True)
LH.ab -= np.einsum("fjnm,afbnm->abj", H.ab.vooo, L.aab, optimize=True)
LH.ab -= 0.5 * np.einsum("fjnm,abfmn->abj", H.bb.vooo, L.abb, optimize=True)
# 3-body hbar terms

h3b_vvooov = (
-0.5 * np.einsum("nmje,abin->abmije", H.ab.ooov, T.aa, optimize=True)
+ 0.5 * np.einsum("bmfe,afij->abmije", H.ab.vovv, T.aa, optimize=True)
)
h3b_vvooov -= np.transpose(h3b_vvooov, (1, 0, 2, 3, 4, 5)) # (ab)
h3b_vvooov -= np.transpose(h3b_vvooov, (0, 1, 2, 4, 3, 5)) # (ij)
LH.ab += 0.25 * np.einsum("efjmnb,aefmn->abj", h3b_vvooov, L.aaa, optimize=True)

h3c_vovovo = (
-np.einsum("nmje,abin->ambiej", H.bb.ooov, T.ab, optimize=True)
+np.einsum("bmfe,afij->ambiej", H.bb.vovv, T.ab, optimize=True)
-np.einsum("nmie,abnj->ambiej", H.ab.ooov, T.ab, optimize=True)
+np.einsum("amfe,fbij->ambiej", H.ab.vovv, T.ab, optimize=True)
)
LH.ab += np.einsum("ejfmbn,aefmn->abj", h3c_vovovo, L.aab, optimize=True)

h3d_ovvvoo = (
-0.5 * np.einsum("nmje,abin->mabeij", H.bb.ooov, T.bb, optimize=True)
+0.5 * np.einsum("bmfe,afij->mabeij", H.bb.vovv, T.bb, optimize=True)
)
h3d_ovvvoo -= np.transpose(h3d_ovvvoo, (0, 2, 1, 3, 4, 5)) # (ab)
h3d_ovvvoo -= np.transpose(h3d_ovvvoo, (0, 1, 2, 3, 5, 4)) # (ij)
LH.ab += 0.25 * np.einsum("jefbmn,aefmn->abj", h3d_ovvvoo, L.abb, optimize=True)

h3b_vvooov = (
-0.5 * np.einsum("nmej,abni->ab")
)
LH.ab += np.einsum("man,mjnb->abj", X["aa"]["ovo"], H.ab.ooov, optimize=True) # [Ia]
LH.ab -= np.einsum("amn,njmb->abj", X["ab"]["voo"], H.bb.ooov, optimize=True) # [Ib]
LH.ab -= np.einsum("aef,fjeb->abj", X["aa"]["vvv"], H.ab.vovv, optimize=True) # [IIa]
LH.ab -= np.einsum("aef,fjeb->abj", X["ab"]["vvv"], H.bb.vovv, optimize=True) # [IIb]
LH.ab += np.einsum("nbm,njam->abj", X["ab"]["ovo"], H.ab.oovo, optimize=True) # [Iab]
LH.ab += np.einsum("efb,ejaf->abj", X["ab"]["vvv"], H.ab.vovv, optimize=True) # [IIab]
LH.ab -= np.einsum("ejn,enab->abj", X["ab"]["voo"], H.ab.vovv, optimize=True) # [III]
LH.ab -= np.einsum("nfj,nfab->abj", X["ab"]["ovo"], H.ab.ovvv, optimize=True) # [IV]
return LH

def build_LH_3A(L, LH, H, T, X):
Expand All @@ -134,9 +116,9 @@ def build_LH_3A(L, LH, H, T, X):
LH.aaa += (3.0 / 24.0) * np.einsum("efbc,aefjk->abcjk", H.aa.vvvv, L.aaa, optimize=True)
LH.aaa += (6.0 / 12.0) * np.einsum("ejmb,acekm->abcjk", H.aa.voov, L.aaa, optimize=True)
LH.aaa += (6.0 / 12.0) * np.einsum("jebm,acekm->abcjk", H.ab.ovvo, L.aab, optimize=True)
# three-body Hbar terms
#LH.aaa -= (6.0 / 12.0) * np.einsum("mck,mjab->abcjk", X["aa"]["ovo"], H.aa.oovv, optimize=True)
#LH.aaa += (3.0 / 12.0) * np.einsum("aeb,jkec->abcjk", X["aa"]["vvv"], H.aa.oovv, optimize=True)
# three-body Hbar terms (verified against explicit 3-body hbars)
LH.aaa -= (6.0 / 12.0) * np.einsum("mck,mjab->abcjk", X["aa"]["ovo"], H.aa.oovv, optimize=True)
LH.aaa += (3.0 / 12.0) * np.einsum("aeb,jkec->abcjk", X["aa"]["vvv"], H.aa.oovv, optimize=True)
LH.aaa -= np.transpose(LH.aaa, (1, 0, 2, 3, 4)) + np.transpose(LH.aaa, (2, 1, 0, 3, 4)) # antisymmetrize A(a/bc)
LH.aaa -= np.transpose(LH.aaa, (0, 2, 1, 3, 4)) # antisymmetrize A(bc)
LH.aaa -= np.transpose(LH.aaa, (0, 1, 2, 4, 3)) # antisymmetrize A(jk)
Expand All @@ -161,18 +143,18 @@ def build_LH_3B(L, LH, H, T, X):
LH.aab += (1.0 / 2.0) * np.einsum("jkmn,abcmn->abcjk", H.ab.oooo, L.aab, optimize=True) # (5)
LH.aab += (1.0 / 4.0) * np.einsum("efab,efcjk->abcjk", H.aa.vvvv, L.aab, optimize=True) # (6)
LH.aab += np.einsum("efbc,aefjk->abcjk", H.ab.vvvv, L.aab, optimize=True) # (7)
LH.aab += np.einsum("ejmb,aecmk->abcjk", H.ab.voov, L.aab, optimize=True) # (8)
LH.aab += np.einsum("ejmb,aecmk->abcjk", H.aa.voov, L.aab, optimize=True) # (8) !
LH.aab += np.einsum("jebm,aecmk->abcjk", H.ab.ovvo, L.abb, optimize=True) # (9)
LH.aab += (1.0 / 2.0) * np.einsum("ekmc,abejm->abcjk", H.ab.voov, L.aaa, optimize=True) # (10)
LH.aab += (1.0 / 2.0) * np.einsum("ekmc,abejm->abcjk", H.bb.voov, L.aab, optimize=True) # (11)
LH.aab -= (1.0 / 2.0) * np.einsum("jemc,abemk->abcjk", H.ab.ovov, L.aab, optimize=True) # (12)
LH.aab -= np.einsum("ekbm,aecjm->abcjk", H.ab.vovo, L.aab, optimize=True) # (13)
# three-body Hbar terms
#LH.aab -= np.einsum("akm,jmbc->abcjk", X["ab"]["voo"], H.ab.oovv, optimize=True) # (1)
#LH.aab -= (1.0 / 2.0) * np.einsum("mck,mjab->abcjk", X["ab"]["ovo"], H.aa.oovv, optimize=True) # (2)
#LH.aab -= np.einsum("mbj,mkac->abcjk", X["aa"]["ovo"], H.ab.oovv, optimize=True) # (3)
#LH.aab += (1.0 / 2.0) * np.einsum("aeb,jkec->abcjk", X["aa"]["vvv"], H.ab.oovv, optimize=True) # (4)
#LH.aab += np.einsum("aec,jkbe->abcjk", X["ab"]["vvv"], H.ab.oovv, optimize=True) # (5)
LH.aab -= np.einsum("akm,jmbc->abcjk", X["ab"]["voo"], H.ab.oovv, optimize=True) # (1)
LH.aab -= (1.0 / 2.0) * np.einsum("mck,mjab->abcjk", X["ab"]["ovo"], H.aa.oovv, optimize=True) # (2)
LH.aab -= np.einsum("mbj,mkac->abcjk", X["aa"]["ovo"], H.ab.oovv, optimize=True) # (3)
LH.aab += (1.0 / 2.0) * np.einsum("aeb,jkec->abcjk", X["aa"]["vvv"], H.ab.oovv, optimize=True) # (4)
LH.aab += np.einsum("aec,jkbe->abcjk", X["ab"]["vvv"], H.ab.oovv, optimize=True) # (5)
LH.aab -= np.transpose(LH.aab, (1, 0, 2, 3, 4)) # antisymmetrize A(ab)
return LH

Expand All @@ -183,7 +165,7 @@ def build_LH_3C(L, LH, H, T, X):
LH.abb += np.einsum("abj,kc->abcjk", L.ab, H.b.ov, optimize=True)
LH.abb -= (2.0 / 4.0) * np.einsum("abm,jkmc->abcjk", L.ab, H.bb.ooov, optimize=True)
LH.abb += (2.0 / 4.0) * np.einsum("aej,ekbc->abcjk", L.ab, H.bb.vovv, optimize=True)
LH.abb += (2.0 / 4.0) * np.einsum("eck,ejab->abcjk", L.ab, H.ab.vovv, optimize=True)
LH.abb += np.einsum("eck,ejab->abcjk", L.ab, H.ab.vovv, optimize=True) # !
# < 0 | L3p2h*(H_N e^(T1+T2))_C | j!k~ab!c~ >
LH.abb -= (2.0 / 4.0) * np.einsum("jm,abcmk->abcjk", H.b.oo, L.abb, optimize=True)
LH.abb += (2.0 / 4.0) * np.einsum("eb,aecjk->abcjk", H.b.vv, L.abb, optimize=True)
Expand All @@ -195,9 +177,9 @@ def build_LH_3C(L, LH, H, T, X):
LH.abb += np.einsum("ejmb,aecmk->abcjk", H.bb.voov, L.abb, optimize=True)
LH.abb -= (2.0 / 4.0) * np.einsum("ejam,ebcmk->abcjk", H.ab.vovo, L.abb, optimize=True)
# three-body Hbar terms
#LH.abb -= np.einsum("mck,mjab->abcjk", X["ab"]["ovo"], H.ab.oovv, optimize=True)
#LH.abb -= (2.0 / 4.0) * np.einsum("ajm,mkbc->abcjk", X["ab"]["voo"], H.bb.oovv, optimize=True)
#LH.abb += (2.0 / 4.0) * np.einsum("aeb,jkec->abcjk", X["ab"]["vvv"], H.bb.oovv, optimize=True)
LH.abb -= np.einsum("mck,mjab->abcjk", X["ab"]["ovo"], H.ab.oovv, optimize=True)
LH.abb -= (2.0 / 4.0) * np.einsum("ajm,mkbc->abcjk", X["ab"]["voo"], H.bb.oovv, optimize=True)
LH.abb += (2.0 / 4.0) * np.einsum("aeb,jkec->abcjk", X["ab"]["vvv"], H.bb.oovv, optimize=True)
LH.abb -= np.transpose(LH.abb, (0, 2, 1, 3, 4)) # antisymmetrize A(bc)
LH.abb -= np.transpose(LH.abb, (0, 1, 2, 4, 3)) # antisymmetrize A(jk)
return LH
Expand Down Expand Up @@ -255,14 +237,138 @@ def build_LH_3C(L, LH, H, T, X):
#h3c_ovvvoo -= np.transpose(h3c_ovvvoo, (0, 1, 2, 3, 5, 4)) # (ij)
#LH.aa += 0.25 * np.einsum("jefbmn,aefmn->abj", h3c_ovvvoo, L.abb, optimize=True)
# h3a_vvvvvo = (
# (3.0 / 6.0) * np.einsum("anef,bcnk->abcefk", H.aa.vovv, T.aa, optimize=True)
# -(3.0 / 6.0) * np.einsum("anef,bcnk->abcefk", H.aa.vovv, T.aa, optimize=True)
# )
# h3a_vvvvvo -= np.transpose(h3a_vvvvvo, (1, 0, 2, 3, 4, 5)) + np.transpose(h3a_vvvvvo, (2, 1, 0, 3, 4, 5)) # (a/bc)
# h3a_vvvvvo -= np.transpose(h3a_vvvvvo, (0, 2, 1, 3, 4, 5)) # (bc)
# LH.aa += (1.0 / 12.0) * np.einsum("efgabo,efgjo->abj", h3a_vvvvvo, L.aaa, optimize=True)
# h3b_vvvvvo = (
# np.einsum("anef,bcnk->abcefk", H.aa.vovv, T.ab, optimize=True)
# -np.einsum("anef,bcnk->abcefk", H.aa.vovv, T.ab, optimize=True)
# )
# h3b_vvvvvo -= np.transpose(h3b_vvvvvo, (1, 0, 2, 3, 4, 5)) # (ab)
# LH.aa += 0.25 * np.einsum("efgabo,efgjo->abj", h3b_vvvvvo, L.aab, optimize=True)
###
###

### L2B
## vooovv-type ###
# (a)
#h3b_vvooov = (
# -0.5 * np.einsum("nmje,abin->abmije", H.ab.ooov, T.aa, optimize=True) # [Ia]
# + 0.5 * np.einsum("bmfe,afij->abmije", H.ab.vovv, T.aa, optimize=True) # [IIa]
#)
#h3b_vvooov -= np.transpose(h3b_vvooov, (1, 0, 2, 3, 4, 5)) # (ab)
#h3b_vvooov -= np.transpose(h3b_vvooov, (0, 1, 2, 4, 3, 5)) # (ij)
#LH.ab += 0.25 * np.einsum("efjmnb,aefmn->abj", h3b_vvooov, L.aaa, optimize=True)
# (b)
#h3c_vvooov = (
# -np.einsum("nmie,abnj->abmije", H.ab.ooov, T.ab, optimize=True) # [Ia]
# -np.einsum("nmje,abin->abmije", H.bb.ooov, T.ab, optimize=True) # [Ib]
# +np.einsum("amfe,fbij->abmije", H.ab.vovv, T.ab, optimize=True) # [IIa]
# +np.einsum("bmfe,afij->abmije", H.bb.vovv, T.ab, optimize=True) # [IIb]
#)
#LH.ab += np.einsum("efjmnb,aefmn->abj", h3c_vvooov, L.aab, optimize=True)
# (c)
#h3d_vvooov = (
# -0.5 * np.einsum("nmje,abin->abmije", H.bb.ooov, T.bb, optimize=True) # [Ib]
# +0.5 * np.einsum("bmfe,afij->abmije", H.bb.vovv, T.bb, optimize=True) # [IIb]
#)
#h3d_vvooov -= np.transpose(h3d_vvooov, (1, 0, 2, 3, 4, 5)) # (ab)
#h3d_vvooov -= np.transpose(h3d_vvooov, (0, 1, 2, 4, 3, 5)) # (ij)
#LH.ab += 0.25 * np.einsum("efjmnb,aefmn->abj", h3d_vvooov, L.abb, optimize=True)
# (d)
#h3b_vvovoo = (
# -0.5 * np.einsum("nmej,acnk->acmekj", H.ab.oovo, T.aa, optimize=True) # [Iab]
# +np.einsum("amef,cfkj->acmekj", H.ab.vovv, T.ab, optimize=True) # [IIab]
#)
#h3b_vvovoo -= np.transpose(h3b_vvovoo, (1, 0, 2, 3, 4, 5)) # (ac)
#LH.ab -= 0.5 * np.einsum("efjanm,efbnm->abj", h3b_vvovoo, L.aab, optimize=True)
# (e)
#h3c_vvovoo =(
# -np.einsum("nmej,acnk->acmekj", H.ab.oovo, T.ab, optimize=True) # [Iab]
# +0.5 * np.einsum("amef,fcjk->acmekj", H.ab.vovv, T.bb, optimize=True) # [IIab]
#)
#h3c_vvovoo -= np.transpose(h3c_vvovoo, (0, 1, 2, 3, 5, 4)) # (jk)
#LH.ab -= 0.5 * np.einsum("efjanm,efbnm->abj", h3c_vvovoo, L.abb, optimize=True)
### vvvvvo-type ###
# (f)
#h3b_vvvvov = (
# -np.einsum("anef,cbkn->acbekf", H.ab.vovv, T.ab, optimize=True) # [III]
# -0.5 * np.einsum("nbef,acnk->acbekf", H.ab.ovvv, T.aa, optimize=True) # [IV]
#)
#h3b_vvvvov -= np.transpose(h3b_vvvvov, (1, 0, 2, 3, 4, 5)) # (ac)
#LH.ab += 0.5 * np.einsum("egfaob,egfoj->abj", h3b_vvvvov, L.aab, optimize=True)
# (g)
#h3c_vvvvov = (
# -0.5 * np.einsum("anef,bcnk->acbekf", H.ab.vovv, T.bb, optimize=True) # [III]
# -np.einsum("nbef,acnk->acbekf", H.ab.ovvv, T.ab, optimize=True) # [IV]
#)
#h3c_vvvvov -= np.transpose(h3c_vvvvov, (0, 2, 1, 3, 4, 5)) # (bc)
#LH.ab += 0.5 * np.einsum("egfaob,egfoj->abj", h3c_vvvvov, L.abb, optimize=True)

### L3A
# (a)
#h3a_vvovov = -np.einsum("mnef,abmj->abnejf", H.aa.oovv, T.aa, optimize=True)
#LH.aaa += (6.0 / 24.0) * np.einsum("efjanb,efcnk->abcjk", h3a_vvovov, L.aaa, optimize=True)
# (b)
#h3b_vovvvo = -np.einsum("mnef,abmj->anbefj", H.aa.oovv, T.ab, optimize=True)
#LH.aaa += (6.0 / 12.0) * np.einsum("ejfabn,ecfkn->abcjk", h3b_vovvvo, L.aab, optimize=True)
# (c)
#h3a_oovovo = np.einsum("mnef,ecjk->mncjfk", H.aa.oovv, T.aa, optimize=True)
#LH.aaa -= (3.0 / 24.0) * np.einsum("jkfmcn,abfmn->abcjk", h3a_oovovo, L.aaa, optimize=True)
# (d)
#h3b_oovovo = np.einsum("mnef,ecjk->mncjfk", H.aa.oovv, T.ab, optimize=True)
#LH.aaa -= (3.0 / 12.0) * np.einsum("jkfmcn,abfmn->abcjk", h3b_oovovo, L.aab, optimize=True)
#

### L3B (there is a bug here I think)
## (a)
#h3a_vvovov = -np.einsum("mnef,abmj->abnejf", H.aa.oovv, T.aa, optimize=True)
#LH.aab += (1.0 / 4.0) * np.einsum("efjanb,efcnk->abcjk", h3a_vvovov, L.aab, optimize=True)
## (b)
#h3b_vovvvo = -np.einsum("mnef,abmj->anbefj", H.aa.oovv, T.ab, optimize=True)
#LH.aab += (1.0 / 2.0) * np.einsum("ejfabn,ecfkn->abcjk", h3b_vovvvo, L.abb, optimize=True)
## (c)
#h3b_ovooov = np.einsum("mnef,ecjk->mcnjkf", H.ab.oovv, T.aa, optimize=True)
#LH.aab -= (1.0 / 4.0) * np.einsum("jfkmnc,abfmn->abcjk", h3b_ovooov, L.aaa, optimize=True)
## (d)
#h3c_ovooov = np.einsum("mnef,ecjk->mcnjkf", H.ab.oovv, T.ab, optimize=True)
#LH.aab -= (1.0 / 2.0) * np.einsum("jfkmnc,abfmn->abcjk", h3c_ovooov, L.aab, optimize=True)
## (e)
#h3b_vvovov = -np.einsum("mnef,abmj->abnejf", H.ab.oovv, T.aa, optimize=True)
#LH.aab += 0.5 * np.einsum("efkanc,ebfjn->abcjk", h3b_vvovov, L.aaa, optimize=True)
## (f)
#h3c_vvovov = -np.einsum("mnef,acmk->acnekf", H.ab.oovv, T.ab, optimize=True)
#LH.aab += np.einsum("efkanc,ebfjn->abcjk", h3c_vvovov, L.aab, optimize=True)
## (g)
#h3b_ovovoo = np.einsum("nmfe,bejk->jfkbnm", H.ab.oovv, T.ab, optimize=True)
#LH.aab += np.einsum("jfkbnm,afcnm->abcjk", h3b_ovovoo, L.aab, optimize=True)
## (h)
#h3c_oovvoo = np.einsum("nmfe,bejk->nmbfkj", H.ab.oovv, T.bb, optimize=True)
#LH.abb -= (1.0 / 2.0) * np.einsum("jkfbmn,afcnm->abcjk", h3c_oovvoo, L.abb, optimize=True)
## (i)
#h3b_ovvvov = -np.einsum("nmfe,bcjm->nbcfje", H.ab.oovv, T.ab, optimize=True)
#LH.abb += np.einsum("jfebnc,afenk->abcjk", h3b_ovvvov, L.aab, optimize=True)
## (j)
#h3c_ovvvov = -np.einsum("nmfe,bcjm->nbefjc", H.ab.oovv, T.bb, optimize=True)
#LH.abb += (1.0 / 2.0) * np.einsum("jfebnc,afenk->abcjk", h3c_ovvvov, L.abb, optimize=True)
#

### L3C
# (a)
#h3b_vvovov = -np.einsum("mnef,abmj->abnejf", H.ab.oovv, T.aa, optimize=True)
#LH.abb += 0.5 * np.einsum("efjanb,efcnk->abcjk", h3b_vvovov, L.aab, optimize=True)
# (b)
#h3c_vvovov = -np.einsum("mnef,acmk->acnekf", H.ab.oovv, T.ab, optimize=True)
#LH.abb += np.einsum("efjanb,efcnk->abcjk", h3c_vvovov, L.abb, optimize=True)
# (c)
#h3c_vvoovv = -np.einsum("mnef,bcjm->bcnjef", H.bb.oovv, T.ab, optimize=True)
#LH.abb += 0.5 * np.einsum("feknbc,afenj->abcjk", h3c_vvoovv, L.aab, optimize=True)
# (d)
#h3d_vvoovv = -np.einsum("mnef,bcjm->cbnejf", H.bb.oovv, T.bb, optimize=True)
#LH.abb += 0.25 * np.einsum("efkbnc,aefjn->abcjk", h3d_vvoovv, L.abb, optimize=True)
# (e)
#h3c_voooov = np.einsum("mnef,bejk->bmnjkf", H.bb.oovv, T.ab, optimize=True)
#LH.abb -= 0.5 * np.einsum("fjknmc,afbnm->abcjk", h3c_voooov, L.aab, optimize=True)
# (f)
#h3d_voooov = np.einsum("mnef,bejk->bmnjkf", H.bb.oovv, T.bb, optimize=True)
#LH.abb -= 0.25 * np.einsum("fjknmc,abfmn->abcjk", h3d_voooov, L.abb, optimize=True)
2 changes: 1 addition & 1 deletion ccpy/moments/creacc23.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -225,7 +225,7 @@ def build_LH_3C(L, T, H):
X3C += np.einsum("abj,kc->abcjk", L.ab, H.b.ov, optimize=True)
X3C -= (2.0 / 4.0) * np.einsum("abm,jkmc->abcjk", L.ab, H.bb.ooov, optimize=True)
X3C += (2.0 / 4.0) * np.einsum("aej,ekbc->abcjk", L.ab, H.bb.vovv, optimize=True)
X3C += (2.0 / 4.0) * np.einsum("eck,ejab->abcjk", L.ab, H.ab.vovv, optimize=True)
X3C += np.einsum("eck,ejab->abcjk", L.ab, H.ab.vovv, optimize=True)
X3C -= np.transpose(X3C, (0, 2, 1, 3, 4)) # antisymmetrize A(bc)
X3C -= np.transpose(X3C, (0, 1, 2, 4, 3)) # antisymmetrize A(jk)
return X3C
Loading

0 comments on commit c900b8c

Please sign in to comment.