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Shirong Wang
pyAutoMR
提交
8e81ed7f
提交
8e81ed7f
编辑于
10月 15, 2021
作者:
hebrewsnabla
浏览文件
modify pdft
上级
a9a91f77
变更
1
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Inline
Side-by-side
automr/mcpdft.py
浏览文件 @
8e81ed7f
...
...
@@ -81,7 +81,12 @@ def _get_e_decomp (mc, ot, mo_coeff, ci, e_mcscf):
e_otx
=
0.0
;
e_otc
=
0.0
if
ot
is
not
None
:
adm1s
=
np
.
stack
(
_casdms
.
make_rdm1s
(
ci
,
ncas
,
nelecas
),
axis
=
0
)
adm2
=
get_2CDM_from_2RDM
(
_casdms
.
make_rdm12
(
_rdms
.
ci
,
ncas
,
nelecas
)[
1
],
adm1s
)
adm2s
=
_casdms
.
make_rdm12s
(
_rdms
.
ci
,
ncas
,
nelecas
)[
1
]
#print(adm2s)
adm2s
=
get_2CDMs_from_2RDMs
(
adm2s
,
adm1s
)
adm2_ss
=
adm2s
[
0
]
+
adm2s
[
2
]
adm2_os
=
adm2s
[
1
]
adm2
=
adm2_ss
+
adm2_os
+
adm2_os
.
transpose
(
2
,
3
,
0
,
1
)
mo_cas
=
mo_coeff
[:,
ncore
:][:,:
ncas
]
e_otx
=
get_E_ot
(
xfnal
,
dm1s
,
adm2
,
mo_cas
,
max_memory
=
mc
.
max_memory
)
e_otc
=
get_E_ot
(
cfnal
,
dm1s
,
adm2
,
mo_cas
,
max_memory
=
mc
.
max_memory
)
...
...
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