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Merge pull request #35 from BoothGroup/single_precision
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Single- and mixed-precision support
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@obackhouse
obackhouse authored Oct 22, 2023
2 parents 4370b02 + 0041995 commit 6ea4eb1
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Showing 70 changed files with 20,783 additions and 20,447 deletions.
1 change: 1 addition & 0 deletions FEATURES.md
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Expand Up @@ -4,6 +4,7 @@
- Density matrices
- Brueckner orbital calculations
- Frozen and active space constraints
- Single- and mixed-precision calculations

The following table summarises the available methods and routines for the ansatz currently treated by code generation, in the three spin cases:

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38 changes: 30 additions & 8 deletions ebcc/brueckner.py
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Expand Up @@ -2,11 +2,13 @@

import dataclasses

import numpy as np
import scipy.linalg
from pyscf import lib

from ebcc import NullLogger, util
from ebcc import NullLogger
from ebcc import numpy as np
from ebcc import util
from ebcc.precision import types


@dataclasses.dataclass
Expand Down Expand Up @@ -111,8 +113,8 @@ def get_rotation_matrix(self, u_tot=None, diis=None, t1=None):

t1_block = np.block(
[
[np.zeros((self.cc.space.ncocc, self.cc.space.ncocc)), -t1],
[t1.T, np.zeros((self.cc.space.ncvir, self.cc.space.ncvir))],
[np.zeros((self.cc.space.ncocc, self.cc.space.ncocc), dtype=types[float]), -t1],
[t1.T, np.zeros((self.cc.space.ncvir, self.cc.space.ncvir), dtype=types[float])],
]
)

Expand Down Expand Up @@ -352,14 +354,34 @@ def get_rotation_matrix(self, u_tot=None, diis=None, t1=None):
[
np.block(
[
[np.zeros((self.cc.space[0].ncocc, self.cc.space[0].ncocc)), -t1.aa],
[t1.aa.T, np.zeros((self.cc.space[0].ncvir, self.cc.space[0].ncvir))],
[
np.zeros(
(self.cc.space[0].ncocc, self.cc.space[0].ncocc), dtype=types[float]
),
-t1.aa,
],
[
t1.aa.T,
np.zeros(
(self.cc.space[0].ncvir, self.cc.space[0].ncvir), dtype=types[float]
),
],
]
),
np.block(
[
[np.zeros((self.cc.space[1].ncocc, self.cc.space[1].ncocc)), -t1.bb],
[t1.bb.T, np.zeros((self.cc.space[1].ncvir, self.cc.space[1].ncvir))],
[
np.zeros(
(self.cc.space[1].ncocc, self.cc.space[1].ncocc), dtype=types[float]
),
-t1.bb,
],
[
t1.bb.T,
np.zeros(
(self.cc.space[1].ncvir, self.cc.space[1].ncvir), dtype=types[float]
),
],
]
),
]
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275 changes: 138 additions & 137 deletions ebcc/codegen/GCC2.py
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173 changes: 87 additions & 86 deletions ebcc/codegen/GCC3.py
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119 changes: 60 additions & 59 deletions ebcc/codegen/GCCD.py
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Expand Up @@ -2,6 +2,7 @@

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

def energy(f=None, v=None, nocc=None, nvir=None, t2=None, **kwargs):
# energy
Expand All @@ -12,55 +13,55 @@ def energy(f=None, v=None, nocc=None, nvir=None, t2=None, **kwargs):

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 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
t2new += einsum(t2, (0, 1, 2, 3), v.vvvv, (4, 5, 2, 3), (0, 1, 4, 5)) * 0.5
t2new += einsum(v.oovv, (0, 1, 2, 3), (0, 1, 2, 3))
x0 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x0 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x0 += einsum(t2, (0, 1, 2, 3), v.ovov, (4, 3, 1, 5), (0, 4, 2, 5))
t2new += einsum(x0, (0, 1, 2, 3), (0, 1, 2, 3)) * -1.0
t2new += einsum(x0, (0, 1, 2, 3), (0, 1, 3, 2))
t2new += einsum(x0, (0, 1, 2, 3), (1, 0, 2, 3))
t2new += einsum(x0, (0, 1, 2, 3), (1, 0, 3, 2)) * -1.0
del x0
x1 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x1 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x1 += einsum(f.oo, (0, 1), t2, (2, 1, 3, 4), (0, 2, 3, 4))
x2 = np.zeros((nocc, nocc), dtype=np.float64)
x2 = np.zeros((nocc, nocc), dtype=types[float])
x2 += einsum(t2, (0, 1, 2, 3), v.oovv, (4, 1, 2, 3), (0, 4))
x3 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x3 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x3 += einsum(x2, (0, 1), t2, (2, 1, 3, 4), (2, 0, 3, 4))
del x2
x4 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x4 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x4 += einsum(x1, (0, 1, 2, 3), (0, 1, 3, 2)) * -1.0
del x1
x4 += einsum(x3, (0, 1, 2, 3), (0, 1, 3, 2)) * 0.5
del x3
t2new += einsum(x4, (0, 1, 2, 3), (0, 1, 2, 3))
t2new += einsum(x4, (0, 1, 2, 3), (1, 0, 2, 3)) * -1.0
del x4
x5 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x5 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x5 += einsum(f.vv, (0, 1), t2, (2, 3, 4, 1), (2, 3, 0, 4))
t2new += einsum(x5, (0, 1, 2, 3), (1, 0, 2, 3))
t2new += einsum(x5, (0, 1, 2, 3), (1, 0, 3, 2)) * -1.0
del x5
x6 = np.zeros((nvir, nvir), dtype=np.float64)
x6 = np.zeros((nvir, nvir), dtype=types[float])
x6 += einsum(t2, (0, 1, 2, 3), v.oovv, (0, 1, 4, 3), (2, 4))
x7 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x7 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x7 += einsum(x6, (0, 1), t2, (2, 3, 4, 1), (2, 3, 4, 0))
del x6
x8 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x8 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x8 += einsum(t2, (0, 1, 2, 3), v.oovv, (4, 1, 5, 3), (0, 4, 2, 5))
x9 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x9 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x9 += einsum(t2, (0, 1, 2, 3), x8, (4, 1, 5, 3), (4, 0, 5, 2))
del x8
x10 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x10 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x10 += einsum(x7, (0, 1, 2, 3), (0, 1, 2, 3)) * -0.5
del x7
x10 += einsum(x9, (0, 1, 2, 3), (0, 1, 2, 3))
del x9
t2new += einsum(x10, (0, 1, 2, 3), (0, 1, 2, 3))
t2new += einsum(x10, (0, 1, 2, 3), (0, 1, 3, 2)) * -1.0
del x10
x11 = np.zeros((nocc, nocc, nocc, nocc), dtype=np.float64)
x11 = np.zeros((nocc, nocc, nocc, nocc), dtype=types[float])
x11 += einsum(v.oooo, (0, 1, 2, 3), (0, 1, 2, 3))
x11 += einsum(t2, (0, 1, 2, 3), v.oovv, (4, 5, 2, 3), (4, 5, 0, 1)) * 0.5
t2new += einsum(t2, (0, 1, 2, 3), x11, (0, 1, 4, 5), (4, 5, 2, 3)) * 0.5
Expand All @@ -70,45 +71,45 @@ def update_amps(f=None, v=None, nocc=None, nvir=None, t2=None, **kwargs):

def update_lams(f=None, v=None, nocc=None, nvir=None, t2=None, l2=None, **kwargs):
# L amplitudes
l2new = np.zeros((nvir, nvir, nocc, nocc), dtype=np.float64)
l2new = np.zeros((nvir, nvir, nocc, nocc), dtype=types[float])
l2new += einsum(l2, (0, 1, 2, 3), v.vvvv, (4, 5, 0, 1), (4, 5, 2, 3)) * 0.5
l2new += einsum(v.oovv, (0, 1, 2, 3), (2, 3, 0, 1))
x0 = np.zeros((nocc, nocc, nocc, nocc), dtype=np.float64)
x0 = np.zeros((nocc, nocc, nocc, nocc), dtype=types[float])
x0 += einsum(l2, (0, 1, 2, 3), t2, (4, 5, 0, 1), (2, 3, 4, 5))
l2new += einsum(v.oovv, (0, 1, 2, 3), x0, (4, 5, 0, 1), (2, 3, 4, 5)) * 0.25
del x0
x1 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x1 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x1 += einsum(t2, (0, 1, 2, 3), v.oovv, (4, 1, 5, 3), (0, 4, 2, 5))
x2 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x2 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x2 += einsum(v.ovov, (0, 1, 2, 3), (0, 2, 3, 1)) * -1.0
x2 += einsum(x1, (0, 1, 2, 3), (0, 1, 2, 3))
del x1
x3 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x3 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x3 += einsum(l2, (0, 1, 2, 3), x2, (3, 4, 1, 5), (2, 4, 0, 5))
del x2
l2new += einsum(x3, (0, 1, 2, 3), (2, 3, 0, 1))
l2new += einsum(x3, (0, 1, 2, 3), (3, 2, 0, 1)) * -1.0
l2new += einsum(x3, (0, 1, 2, 3), (2, 3, 1, 0)) * -1.0
l2new += einsum(x3, (0, 1, 2, 3), (3, 2, 1, 0))
del x3
x4 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x4 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x4 += einsum(f.oo, (0, 1), l2, (2, 3, 4, 1), (0, 4, 2, 3))
l2new += einsum(x4, (0, 1, 2, 3), (3, 2, 0, 1)) * -1.0
l2new += einsum(x4, (0, 1, 2, 3), (3, 2, 1, 0))
del x4
x5 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x5 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x5 += einsum(f.vv, (0, 1), l2, (2, 1, 3, 4), (3, 4, 0, 2))
x6 = np.zeros((nvir, nvir), dtype=np.float64)
x6 = np.zeros((nvir, nvir), dtype=types[float])
x6 += einsum(t2, (0, 1, 2, 3), v.oovv, (0, 1, 4, 3), (2, 4))
x7 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x7 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x7 += einsum(x6, (0, 1), l2, (2, 0, 3, 4), (3, 4, 2, 1))
del x6
x8 = np.zeros((nvir, nvir), dtype=np.float64)
x8 = np.zeros((nvir, nvir), dtype=types[float])
x8 += einsum(l2, (0, 1, 2, 3), t2, (2, 3, 4, 1), (0, 4))
x9 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x9 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x9 += einsum(x8, (0, 1), v.oovv, (2, 3, 4, 1), (2, 3, 0, 4)) * -1.0
del x8
x10 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x10 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x10 += einsum(x5, (0, 1, 2, 3), (1, 0, 2, 3))
del x5
x10 += einsum(x7, (0, 1, 2, 3), (0, 1, 2, 3)) * -0.5
Expand All @@ -118,25 +119,25 @@ def update_lams(f=None, v=None, nocc=None, nvir=None, t2=None, l2=None, **kwargs
l2new += einsum(x10, (0, 1, 2, 3), (2, 3, 0, 1))
l2new += einsum(x10, (0, 1, 2, 3), (3, 2, 0, 1)) * -1.0
del x10
x11 = np.zeros((nocc, nocc), dtype=np.float64)
x11 = np.zeros((nocc, nocc), dtype=types[float])
x11 += einsum(t2, (0, 1, 2, 3), v.oovv, (4, 1, 2, 3), (0, 4))
x12 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x12 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x12 += einsum(x11, (0, 1), l2, (2, 3, 4, 0), (4, 1, 2, 3))
del x11
x13 = np.zeros((nocc, nocc), dtype=np.float64)
x13 = np.zeros((nocc, nocc), dtype=types[float])
x13 += einsum(l2, (0, 1, 2, 3), t2, (4, 3, 0, 1), (2, 4))
x14 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x14 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x14 += einsum(x13, (0, 1), v.oovv, (2, 1, 3, 4), (0, 2, 3, 4)) * -1.0
del x13
x15 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x15 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x15 += einsum(x12, (0, 1, 2, 3), (0, 1, 3, 2)) * -0.5
del x12
x15 += einsum(x14, (0, 1, 2, 3), (0, 1, 3, 2)) * -0.5
del x14
l2new += einsum(x15, (0, 1, 2, 3), (3, 2, 0, 1))
l2new += einsum(x15, (0, 1, 2, 3), (3, 2, 1, 0)) * -1.0
del x15
x16 = np.zeros((nocc, nocc, nocc, nocc), dtype=np.float64)
x16 = np.zeros((nocc, nocc, nocc, nocc), dtype=types[float])
x16 += einsum(v.oooo, (0, 1, 2, 3), (0, 1, 2, 3))
x16 += einsum(t2, (0, 1, 2, 3), v.oovv, (4, 5, 2, 3), (0, 1, 4, 5)) * 0.5
l2new += einsum(l2, (0, 1, 2, 3), x16, (3, 2, 4, 5), (0, 1, 4, 5)) * -0.5
Expand All @@ -148,13 +149,13 @@ def make_rdm1_f(f=None, v=None, nocc=None, nvir=None, t2=None, l2=None, **kwargs
delta = Namespace(oo=np.eye(nocc), vv=np.eye(nvir))

# RDM1
rdm1_f_oo = np.zeros((nocc, nocc), dtype=np.float64)
rdm1_f_oo = np.zeros((nocc, nocc), dtype=types[float])
rdm1_f_oo += einsum(delta.oo, (0, 1), (0, 1))
rdm1_f_oo += einsum(l2, (0, 1, 2, 3), t2, (4, 3, 0, 1), (4, 2)) * -0.5
rdm1_f_vv = np.zeros((nvir, nvir), dtype=np.float64)
rdm1_f_vv = np.zeros((nvir, nvir), dtype=types[float])
rdm1_f_vv += einsum(l2, (0, 1, 2, 3), t2, (2, 3, 4, 1), (0, 4)) * 0.5
rdm1_f_ov = np.zeros((nocc, nvir), dtype=np.float64)
rdm1_f_vo = np.zeros((nvir, nocc), dtype=np.float64)
rdm1_f_ov = np.zeros((nocc, nvir), dtype=types[float])
rdm1_f_vo = np.zeros((nvir, nocc), dtype=types[float])

rdm1_f = np.block([[rdm1_f_oo, rdm1_f_ov], [rdm1_f_vo, rdm1_f_vv]])

Expand All @@ -164,70 +165,70 @@ def make_rdm2_f(f=None, v=None, nocc=None, nvir=None, t2=None, l2=None, **kwargs
delta = Namespace(oo=np.eye(nocc), vv=np.eye(nvir))

# RDM2
rdm2_f_oooo = np.zeros((nocc, nocc, nocc, nocc), dtype=np.float64)
rdm2_f_oooo = np.zeros((nocc, nocc, nocc, nocc), dtype=types[float])
rdm2_f_oooo += einsum(delta.oo, (0, 1), delta.oo, (2, 3), (0, 2, 1, 3))
rdm2_f_oooo += einsum(delta.oo, (0, 1), delta.oo, (2, 3), (0, 2, 3, 1)) * -1.0
rdm2_f_oovv = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
rdm2_f_oovv = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
rdm2_f_oovv += einsum(t2, (0, 1, 2, 3), (0, 1, 2, 3))
rdm2_f_vvoo = np.zeros((nvir, nvir, nocc, nocc), dtype=np.float64)
rdm2_f_vvoo = np.zeros((nvir, nvir, nocc, nocc), dtype=types[float])
rdm2_f_vvoo += einsum(l2, (0, 1, 2, 3), (0, 1, 2, 3))
rdm2_f_vvvv = np.zeros((nvir, nvir, nvir, nvir), dtype=np.float64)
rdm2_f_vvvv = np.zeros((nvir, nvir, nvir, nvir), dtype=types[float])
rdm2_f_vvvv += einsum(l2, (0, 1, 2, 3), t2, (2, 3, 4, 5), (0, 1, 4, 5)) * 0.5
x0 = np.zeros((nocc, nocc, nocc, nocc), dtype=np.float64)
x0 = np.zeros((nocc, nocc, nocc, nocc), dtype=types[float])
x0 += einsum(l2, (0, 1, 2, 3), t2, (4, 5, 0, 1), (2, 3, 4, 5))
rdm2_f_oooo += einsum(x0, (0, 1, 2, 3), (3, 2, 1, 0)) * 0.5
rdm2_f_oovv += einsum(t2, (0, 1, 2, 3), x0, (0, 1, 4, 5), (5, 4, 2, 3)) * -0.25
del x0
x1 = np.zeros((nocc, nocc), dtype=np.float64)
x1 = np.zeros((nocc, nocc), dtype=types[float])
x1 += einsum(l2, (0, 1, 2, 3), t2, (4, 3, 0, 1), (2, 4))
rdm2_f_oooo += einsum(delta.oo, (0, 1), x1, (2, 3), (0, 3, 1, 2)) * -0.5
rdm2_f_oooo += einsum(delta.oo, (0, 1), x1, (2, 3), (0, 3, 2, 1)) * 0.5
rdm2_f_oooo += einsum(delta.oo, (0, 1), x1, (2, 3), (3, 0, 1, 2)) * 0.5
rdm2_f_oooo += einsum(delta.oo, (0, 1), x1, (2, 3), (3, 0, 2, 1)) * -0.5
x2 = np.zeros((nvir, nvir), dtype=np.float64)
x2 = np.zeros((nvir, nvir), dtype=types[float])
x2 += einsum(l2, (0, 1, 2, 3), t2, (2, 3, 4, 1), (0, 4))
rdm2_f_ovov = np.zeros((nocc, nvir, nocc, nvir), dtype=np.float64)
rdm2_f_ovov = np.zeros((nocc, nvir, nocc, nvir), dtype=types[float])
rdm2_f_ovov += einsum(delta.oo, (0, 1), x2, (2, 3), (0, 2, 1, 3)) * 0.5
rdm2_f_ovvo = np.zeros((nocc, nvir, nvir, nocc), dtype=np.float64)
rdm2_f_ovvo = np.zeros((nocc, nvir, nvir, nocc), dtype=types[float])
rdm2_f_ovvo += einsum(delta.oo, (0, 1), x2, (2, 3), (0, 2, 3, 1)) * -0.5
rdm2_f_voov = np.zeros((nvir, nocc, nocc, nvir), dtype=np.float64)
rdm2_f_voov = np.zeros((nvir, nocc, nocc, nvir), dtype=types[float])
rdm2_f_voov += einsum(delta.oo, (0, 1), x2, (2, 3), (2, 0, 1, 3)) * -0.5
rdm2_f_vovo = np.zeros((nvir, nocc, nvir, nocc), dtype=np.float64)
rdm2_f_vovo = np.zeros((nvir, nocc, nvir, nocc), dtype=types[float])
rdm2_f_vovo += einsum(delta.oo, (0, 1), x2, (2, 3), (2, 0, 3, 1)) * 0.5
x3 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x3 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x3 += einsum(x2, (0, 1), t2, (2, 3, 4, 0), (2, 3, 4, 1))
del x2
x4 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x4 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x4 += einsum(l2, (0, 1, 2, 3), t2, (4, 3, 5, 1), (2, 4, 0, 5))
rdm2_f_ovov += einsum(x4, (0, 1, 2, 3), (1, 2, 0, 3)) * -1.0
rdm2_f_ovvo += einsum(x4, (0, 1, 2, 3), (1, 2, 3, 0))
rdm2_f_voov += einsum(x4, (0, 1, 2, 3), (2, 1, 0, 3))
rdm2_f_vovo += einsum(x4, (0, 1, 2, 3), (2, 1, 3, 0)) * -1.0
x5 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x5 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x5 += einsum(t2, (0, 1, 2, 3), x4, (1, 4, 3, 5), (4, 0, 5, 2))
del x4
x6 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x6 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x6 += einsum(x3, (0, 1, 2, 3), (0, 1, 2, 3)) * -0.5
del x3
x6 += einsum(x5, (0, 1, 2, 3), (0, 1, 2, 3))
del x5
rdm2_f_oovv += einsum(x6, (0, 1, 2, 3), (0, 1, 2, 3))
rdm2_f_oovv += einsum(x6, (0, 1, 2, 3), (0, 1, 3, 2)) * -1.0
del x6
x7 = np.zeros((nocc, nocc, nvir, nvir), dtype=np.float64)
x7 = np.zeros((nocc, nocc, nvir, nvir), dtype=types[float])
x7 += einsum(x1, (0, 1), t2, (2, 0, 3, 4), (2, 1, 3, 4))
del x1
rdm2_f_oovv += einsum(x7, (0, 1, 2, 3), (0, 1, 3, 2)) * 0.5
rdm2_f_oovv += einsum(x7, (0, 1, 2, 3), (1, 0, 3, 2)) * -0.5
del x7
rdm2_f_ooov = np.zeros((nocc, nocc, nocc, nvir), dtype=np.float64)
rdm2_f_oovo = np.zeros((nocc, nocc, nvir, nocc), dtype=np.float64)
rdm2_f_ovoo = np.zeros((nocc, nvir, nocc, nocc), dtype=np.float64)
rdm2_f_vooo = np.zeros((nvir, nocc, nocc, nocc), dtype=np.float64)
rdm2_f_ovvv = np.zeros((nocc, nvir, nvir, nvir), dtype=np.float64)
rdm2_f_vovv = np.zeros((nvir, nocc, nvir, nvir), dtype=np.float64)
rdm2_f_vvov = np.zeros((nvir, nvir, nocc, nvir), dtype=np.float64)
rdm2_f_vvvo = np.zeros((nvir, nvir, nvir, nocc), dtype=np.float64)
rdm2_f_ooov = np.zeros((nocc, nocc, nocc, nvir), dtype=types[float])
rdm2_f_oovo = np.zeros((nocc, nocc, nvir, nocc), dtype=types[float])
rdm2_f_ovoo = np.zeros((nocc, nvir, nocc, nocc), dtype=types[float])
rdm2_f_vooo = np.zeros((nvir, nocc, nocc, nocc), dtype=types[float])
rdm2_f_ovvv = np.zeros((nocc, nvir, nvir, nvir), dtype=types[float])
rdm2_f_vovv = np.zeros((nvir, nocc, nvir, nvir), dtype=types[float])
rdm2_f_vvov = np.zeros((nvir, nvir, nocc, nvir), dtype=types[float])
rdm2_f_vvvo = np.zeros((nvir, nvir, nvir, nocc), dtype=types[float])

rdm2_f = pack_2e(rdm2_f_oooo, rdm2_f_ooov, rdm2_f_oovo, rdm2_f_ovoo, rdm2_f_vooo, rdm2_f_oovv, rdm2_f_ovov, rdm2_f_ovvo, rdm2_f_voov, rdm2_f_vovo, rdm2_f_vvoo, rdm2_f_ovvv, rdm2_f_vovv, rdm2_f_vvov, rdm2_f_vvvo, rdm2_f_vvvv)

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