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Merge pull request #33 from BoothGroup/dcd
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DCD and DCSD
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@obackhouse
obackhouse authored Sep 28, 2023
2 parents 1636d06 + 673b335 commit 9c3e9ef
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Showing 11 changed files with 1,699 additions and 2 deletions.
2 changes: 2 additions & 0 deletions FEATURES.md
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Expand Up @@ -20,6 +20,8 @@ The following table summarises the available methods and routines for the ansatz
| CC2 | RUG | RUG | RUG | | | | RUG | RUG | - |
| CC3 | RUG | RUG | | | | | | | - |
| QCISD | RUG | RUG | | | | | | | - |
| DCD | RU | RU | | | | | | | - |
| DCSD | RU | RU | | | | | | | - |
| CCSD-S-1-1 | RUG | RUG | RUG | | | | RUG | RUG | RUG |
| CCSD-SD-1-1 | RUG | RUG | RUG | | | | RUG | RUG | RUG |
| CCSD-SD-1-2 | RUG | RUG | RUG | | | | RUG | RUG | RUG |
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2 changes: 1 addition & 1 deletion ebcc/__init__.py
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Expand Up @@ -123,7 +123,7 @@ def get_git_hash(directory):

# --- Types of ansatz supporting by the EBCC solvers:

METHOD_TYPES = ["MP", "CC", "LCC", "QCI", "QCC"]
METHOD_TYPES = ["MP", "CC", "LCC", "QCI", "QCC", "DC"]


# --- Import NumPy here to allow drop-in replacements
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4 changes: 3 additions & 1 deletion ebcc/ansatz.py
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Expand Up @@ -15,6 +15,8 @@
"CC2": ("CC2", "", 0, 0),
"CC3": ("CC3", "", 0, 0),
"QCISD": ("QCISD", "", 0, 0),
"DCD": ("DCD", "", 0, 0),
"DCSD": ("DCSD", "", 0, 0),
"CCSDt'": ("CCSDt'", "", 0, 0),
"CCSD-S-1-1": ("CCSD", "S", 1, 1),
"CCSD-SD-1-1": ("CCSD", "SD", 1, 1),
Expand Down Expand Up @@ -257,7 +259,7 @@ def fermionic_cluster_ranks(self, spin_type="G"):
# another method
for method_type in sorted(METHOD_TYPES, key=len)[::-1]:
if op.startswith(method_type):
op = op.lstrip(method_type)
op = op.replace(method_type, "", 1)
break

# If it's MP we only ever need to initialise second-order
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91 changes: 91 additions & 0 deletions ebcc/codegen/RDCD.py
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# Code generated for ebcc.

from ebcc import numpy as np
from ebcc.util import pack_2e, einsum, Namespace

def energy(f=None, v=None, nocc=None, nvir=None, t2=None, **kwargs):
# energy
x0 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x0 += einsum(v.ovov, (0, 1, 2, 3), (0, 2, 3, 1))
x0 += einsum(v.ovov, (0, 1, 2, 3), (0, 2, 1, 3)) * -0.5
e_cc = 0
e_cc += einsum(t2, (0, 1, 2, 3), x0, (0, 1, 3, 2), ()) * 2.0
del x0

return e_cc

def update_amps(f=None, v=None, nocc=None, nvir=None, t2=None, **kwargs):
# T amplitudes
t2new = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
t2new += einsum(t2, (0, 1, 2, 3), v.vvvv, (4, 2, 5, 3), (0, 1, 4, 5))
t2new += einsum(v.ovov, (0, 1, 2, 3), (0, 2, 1, 3))
t2new += einsum(t2, (0, 1, 2, 3), v.oooo, (4, 1, 5, 0), (4, 5, 3, 2))
t2new += einsum(t2, (0, 1, 2, 3), v.oovv, (4, 1, 5, 3), (4, 0, 5, 2)) * -1.0
x0 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x0 += einsum(t2, (0, 1, 2, 3), v.ovov, (4, 5, 1, 3), (0, 4, 2, 5))
t2new += einsum(x0, (0, 1, 2, 3), (1, 0, 3, 2)) * 2.0
x1 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x1 += einsum(t2, (0, 1, 2, 3), v.ovov, (4, 5, 1, 2), (0, 4, 3, 5))
t2new += einsum(x1, (0, 1, 2, 3), (0, 1, 2, 3)) * -1.0
x2 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x2 += einsum(f.oo, (0, 1), t2, (2, 1, 3, 4), (0, 2, 3, 4))
x3 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x3 += einsum(f.vv, (0, 1), t2, (2, 3, 4, 1), (2, 3, 0, 4))
x4 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x4 += einsum(t2, (0, 1, 2, 3), v.oovv, (4, 1, 5, 2), (0, 4, 3, 5))
x5 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x5 += einsum(x2, (0, 1, 2, 3), (0, 1, 2, 3))
del x2
x5 += einsum(x3, (0, 1, 2, 3), (0, 1, 2, 3)) * -1.0
del x3
x5 += einsum(x4, (0, 1, 2, 3), (0, 1, 2, 3))
del x4
t2new += einsum(x5, (0, 1, 2, 3), (0, 1, 3, 2)) * -1.0
t2new += einsum(x5, (0, 1, 2, 3), (1, 0, 2, 3)) * -1.0
del x5
x6 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x6 += einsum(t2, (0, 1, 2, 3), x1, (4, 1, 5, 3), (0, 4, 2, 5))
x7 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x7 += einsum(v.ovov, (0, 1, 2, 3), (0, 2, 3, 1))
x7 += einsum(v.ovov, (0, 1, 2, 3), (0, 2, 1, 3)) * -0.5
x8 = np.zeros((nvir, nvir), dtype=np.float64)
x8 += einsum(t2, (0, 1, 2, 3), x7, (0, 1, 4, 2), (3, 4))
del x7
x9 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x9 += einsum(x8, (0, 1), t2, (2, 3, 1, 4), (2, 3, 4, 0))
del x8
x10 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x10 += einsum(v.ovov, (0, 1, 2, 3), (0, 2, 3, 1)) * -0.5
x10 += einsum(v.ovov, (0, 1, 2, 3), (0, 2, 1, 3))
x11 = np.zeros((nocc, nocc), dtype=np.float64)
x11 += einsum(t2, (0, 1, 2, 3), x10, (1, 4, 3, 2), (0, 4))
del x10
x12 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x12 += einsum(x11, (0, 1), t2, (2, 1, 3, 4), (2, 0, 4, 3))
del x11
x13 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x13 += einsum(x6, (0, 1, 2, 3), (0, 1, 2, 3)) * 2.0
del x6
x13 += einsum(x9, (0, 1, 2, 3), (1, 0, 2, 3))
del x9
x13 += einsum(x12, (0, 1, 2, 3), (0, 1, 3, 2))
del x12
t2new += einsum(x13, (0, 1, 2, 3), (0, 1, 2, 3)) * -1.0
t2new += einsum(x13, (0, 1, 2, 3), (1, 0, 3, 2)) * -1.0
del x13
x14 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x14 += einsum(v.ovov, (0, 1, 2, 3), (0, 2, 1, 3)) * -1.0
x14 += einsum(x1, (0, 1, 2, 3), (0, 1, 2, 3))
del x1
t2new += einsum(t2, (0, 1, 2, 3), x14, (4, 1, 5, 2), (4, 0, 5, 3))
del x14
x15 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x15 += einsum(v.ovov, (0, 1, 2, 3), (0, 2, 1, 3)) * 0.5
x15 += einsum(v.oovv, (0, 1, 2, 3), (0, 1, 2, 3)) * -0.25
x15 += einsum(x0, (0, 1, 2, 3), (0, 1, 2, 3))
del x0
t2new += einsum(t2, (0, 1, 2, 3), x15, (4, 1, 5, 3), (0, 4, 2, 5)) * 4.0
del x15

return {"t2new": t2new}

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