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Added and tested all ACP methods, including ACCSD, ACCSDt, and ACC(t;3).
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@kgururangan
kgururangan committed Apr 8, 2024
1 parent 8f8604e commit 2e67160
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2 changes: 1 addition & 1 deletion ccpy/cc/__init__.py
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@@ -1,2 +1,2 @@
__all__ = ["cc2", "ccd", "ccsd", "accd", "cc3", "ccsdt", "ccsdtq", "ccsdtq-rev", "ccsdt1", "ccsdt_p", "eccc2"]
__all__ = ["cc2", "ccd", "ccsd", "accd", "accsd", "cc3", "ccsdt", "ccsdtq", "ccsdtq-rev", "ccsdt1", "ccsdt_p", "accsdt_p", "eccc2"]
MODULES = [module for module in __all__]
94 changes: 47 additions & 47 deletions ccpy/cc/accd.py
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Expand Up @@ -3,23 +3,24 @@
import numpy as np
from ccpy.utilities.updates import cc_loops2

def update(T, dT, H, X, shift, flag_RHF, system):
def update(T, dT, H, X, shift, flag_RHF, system, acparray):

# update T2
T, dT = update_t2a(T, dT, H, shift)
T, dT = update_t2b(T, dT, H, shift)
T, dT = update_t2a(T, dT, H, shift, acparray)
T, dT = update_t2b(T, dT, H, shift, acparray)
if flag_RHF:
T.bb = T.aa.copy()
dT.bb = dT.aa.copy()
else:
T, dT = update_t2c(T, dT, H, shift)
T, dT = update_t2c(T, dT, H, shift, acparray)

return T, dT

def update_t2a(T, dT, H, shift):
def update_t2a(T, dT, H, shift, acparray):
"""
Update t2a amplitudes by calculating the projection <ijab|(H_N e^T2)_C|0>.
"""
d1, d2, d3, d4, d5 = acparray

# < ijab | (F T2)_C | 0 >
dT.aa = -0.5 * np.einsum("mi,abmj->abij", H.a.oo, T.aa, optimize=True) # A(ij)
Expand All @@ -32,43 +33,36 @@ def update_t2a(T, dT, H, shift):
dT.aa += 0.125 * np.einsum("abef,efij->abij", H.aa.vvvv, T.aa, optimize=True) # 1

# < ijab | (V T2**2)_C | 0 >
dT.aa += 0.5 * np.einsum(
"mnef,aeim,bfjn->abij", H.aa.oovv, T.aa, T.aa, optimize=True
) # A(ij)
dT.aa += np.einsum(
"mnef,aeim,bfjn->abij", H.ab.oovv, T.aa, T.ab, optimize=True
) # A(ij)A(ab)
dT.aa += 0.5 * np.einsum(
"mnef,aeim,bfjn->abij", H.bb.oovv, T.ab, T.ab, optimize=True
) # A(ij)
dT.aa += 0.25 * 0.25 * np.einsum(
"mnef,efij,abmn->abij", H.aa.oovv, T.aa, T.aa, optimize=True
) # 1
dT.aa -= 0.25 * np.einsum(
"mnef,abim,efjn->abij", H.aa.oovv, T.aa, T.aa, optimize=True
) # A(ij)
dT.aa -= 0.5 * np.einsum(
"mnef,abim,efjn->abij", H.ab.oovv, T.aa, T.ab, optimize=True
) # A(ij)
dT.aa -= 0.25 * np.einsum(
"mnef,aeij,bfmn->abij", H.aa.oovv, T.aa, T.aa, optimize=True
) # A(ab)
dT.aa -= 0.5 * np.einsum(
"mnef,aeij,bfmn->abij", H.ab.oovv, T.aa, T.ab, optimize=True
) # A(ab)

#dT.aa += 0.5 * np.einsum(
# "mnef,aeim,bfjn->abij", H.aa.oovv, T.aa, T.aa, optimize=True
#) # A(ij) [D1 + D2]
dT.aa += d1 * 0.5 * np.einsum("mnef,aeim,bfjn->abij", H.ab.oovv, T.aa, T.aa, optimize=True) # A(ij) [D1]
dT.aa -= d2 * 0.5 * np.einsum("mnfe,aeim,bfjn->abij", H.ab.oovv, T.aa, T.aa, optimize=True) # A(ij) [D2]
dT.aa += d5 * 0.25 * 0.25 * np.einsum("mnef,efij,abmn->abij", H.aa.oovv, T.aa, T.aa, optimize=True) # 1 [D5]
dT.aa -= d4 * 0.25 * np.einsum("mnef,abim,efjn->abij", H.aa.oovv, T.aa, T.aa, optimize=True) # A(ij) [D4]
dT.aa -= d3 * 0.25 * np.einsum("mnef,aeij,bfmn->abij", H.aa.oovv, T.aa, T.aa, optimize=True) # A(ab) [D3]
dT.aa += d1 * np.einsum("mnef,aeim,bfjn->abij", H.ab.oovv, T.aa, T.ab, optimize=True) # A(ij)A(ab) [D1]
dT.aa -= d4 * 0.5 * np.einsum("mnef,abim,efjn->abij", H.ab.oovv, T.aa, T.ab, optimize=True) # A(ij) [D4]
dT.aa -= d3 * 0.5 * np.einsum("mnef,aeij,bfmn->abij", H.ab.oovv, T.aa, T.ab, optimize=True) # A(ab) [D3]
#dT.aa += 0.5 * np.einsum(
# "mnef,aeim,bfjn->abij", H.bb.oovv, T.ab, T.ab, optimize=True
#) # A(ij) [D1 + D2]
dT.aa += d1 * 0.5 * np.einsum("mnef,aeim,bfjn->abij", H.ab.oovv, T.ab, T.ab, optimize=True) # A(ij) [D1]
dT.aa -= d2 * 0.5 * np.einsum("mnfe,aeim,bfjn->abij", H.ab.oovv, T.ab, T.ab, optimize=True) # A(ij) [D2]

T.aa, dT.aa = cc_loops2.cc_loops2.update_t2a(
T.aa, dT.aa + 0.25 * H.aa.vvoo, H.a.oo, H.a.vv, shift
)
return T, dT


def update_t2b(T, dT, H, shift):
def update_t2b(T, dT, H, shift, acparray):
"""
Update t2b amplitudes by calculating the projection <i~jab~|(H_N e^T2)_C|0>.
"""

d1, d2, d3, d4, d5 = acparray

# < ijab | (F T2)_C | 0 >
dT.ab = -np.einsum("mi,abmj->abij", H.a.oo, T.ab, optimize=True)
dT.ab += np.einsum("ae,ebij->abij", H.a.vv, T.ab, optimize=True)
Expand All @@ -86,29 +80,35 @@ def update_t2b(T, dT, H, shift):
dT.ab += np.einsum("abef,efij->abij", H.ab.vvvv, T.ab, optimize=True)

# < ijab | (V T2**2)_C | 0 >
dT.ab += np.einsum("mnef,aeim,fbnj->abij", H.aa.oovv, T.aa, T.ab, optimize=True)
dT.ab += np.einsum("mnef,aeim,fbnj->abij", H.ab.oovv, T.aa, T.bb, optimize=True)
dT.ab += np.einsum("nmfe,aeim,fbnj->abij", H.ab.oovv, T.ab, T.ab, optimize=True)
dT.ab += np.einsum("mnef,aeim,fbnj->abij", H.bb.oovv, T.ab, T.bb, optimize=True)
dT.ab += np.einsum("mnef,ebin,afmj->abij", H.ab.oovv, T.ab, T.ab, optimize=True)
dT.ab += np.einsum("mnef,efij,abmn->abij", H.ab.oovv, T.ab, T.ab, optimize=True)

dT.ab -= 0.5 * np.einsum("mnef,efin,abmj->abij", H.aa.oovv, T.aa, T.ab, optimize=True)
dT.ab -= np.einsum("mnef,efin,abmj->abij", H.ab.oovv, T.ab, T.ab, optimize=True)
dT.ab -= np.einsum("nmfe,fenj,abim->abij", H.ab.oovv, T.ab, T.ab, optimize=True)
dT.ab -= 0.5 * np.einsum("mnef,efjn,abim->abij", H.bb.oovv, T.bb, T.ab, optimize=True)
dT.ab -= 0.5 * np.einsum("mnef,afmn,ebij->abij", H.aa.oovv, T.aa, T.ab, optimize=True)
dT.ab -= np.einsum("mnef,afmn,ebij->abij", H.ab.oovv, T.ab, T.ab, optimize=True)
dT.ab -= np.einsum("nmfe,fbnm,aeij->abij", H.ab.oovv, T.ab, T.ab, optimize=True)
dT.ab -= 0.5 * np.einsum("mnef,bfmn,aeij->abij", H.bb.oovv, T.bb, T.ab, optimize=True)
#dT.ab += np.einsum("mnef,aeim,fbnj->abij", H.aa.oovv, T.aa, T.ab, optimize=True) # [D1 + D2]
dT.ab += d1 * np.einsum("mnef,aeim,fbnj->abij", H.ab.oovv, T.aa, T.ab, optimize=True) # [D1]
dT.ab -= d2 * np.einsum("mnfe,aeim,fbnj->abij", H.ab.oovv, T.aa, T.ab, optimize=True) # [D2]
dT.ab -= d4 * 0.5 * np.einsum("mnef,efin,abmj->abij", H.aa.oovv, T.aa, T.ab, optimize=True) # [D4]
dT.ab -= d3 * 0.5 * np.einsum("mnef,afmn,ebij->abij", H.aa.oovv, T.aa, T.ab, optimize=True) # [D3]

dT.ab += d1 * np.einsum("nmfe,aeim,fbnj->abij", H.ab.oovv, T.ab, T.ab, optimize=True) # [D1]
dT.ab += d2 * np.einsum("mnef,ebin,afmj->abij", H.ab.oovv, T.ab, T.ab, optimize=True) # [D2]
dT.ab += d4 * np.einsum("mnef,efij,abmn->abij", H.ab.oovv, T.ab, T.ab, optimize=True) # [D4]
dT.ab -= d4 * np.einsum("mnef,efin,abmj->abij", H.ab.oovv, T.ab, T.ab, optimize=True) # [D4]
dT.ab -= d5 * np.einsum("nmfe,fenj,abim->abij", H.ab.oovv, T.ab, T.ab, optimize=True) # [D5]
dT.ab -= d3 * np.einsum("mnef,afmn,ebij->abij", H.ab.oovv, T.ab, T.ab, optimize=True) # [D3]
dT.ab -= d3 * np.einsum("nmfe,fbnm,aeij->abij", H.ab.oovv, T.ab, T.ab, optimize=True) # [D3]

dT.ab += d1 * np.einsum("mnef,aeim,fbnj->abij", H.ab.oovv, T.aa, T.bb, optimize=True) # [D1]

#dT.ab += np.einsum("mnef,aeim,fbnj->abij", H.bb.oovv, T.ab, T.bb, optimize=True) # [D1 + D2]
dT.ab += d1 * np.einsum("mnef,aeim,fbnj->abij", H.ab.oovv, T.ab, T.bb, optimize=True) # [D1]
dT.ab -= d2 * np.einsum("mnfe,aeim,fbnj->abij", H.ab.oovv, T.ab, T.bb, optimize=True) # [D2]
dT.ab -= d4 * 0.5 * np.einsum("mnef,efjn,abim->abij", H.bb.oovv, T.bb, T.ab, optimize=True) # [D4]
dT.ab -= d3 * 0.5 * np.einsum("mnef,bfmn,aeij->abij", H.bb.oovv, T.bb, T.ab, optimize=True) # [D3]

T.ab, dT.ab = cc_loops2.cc_loops2.update_t2b(
T.ab, dT.ab + H.ab.vvoo, H.a.oo, H.a.vv, H.b.oo, H.b.vv, shift
)
return T, dT


def update_t2c(T, dT, H, shift):
def update_t2c(T, dT, H, shift, acparray):
"""
Update t2c amplitudes by calculating the projection <i~j~a~b~|(H_N e^T2)_C|0>.
"""
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