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hash_derivative.py
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Created
Thu, Jun 6, 16:37
Size
3 KB
Mime Type
text/x-python
Expires
Sat, Jun 8, 16:37 (1 d, 23 h)
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blob
Format
Raw Data
Handle
18137529
Attached To
R6746 RationalROMPy
hash_derivative.py
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# Copyright (C) 2018 by the RROMPy authors
#
# This file is part of RROMPy.
#
# RROMPy is free software: you can redistribute it and/or modify
# it under the terms of the GNU Lesser General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# RROMPy is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU Lesser General Public License for more details.
#
# You should have received a copy of the GNU Lesser General Public License
# along with RROMPy. If not, see <http://www.gnu.org/licenses/>.
#
from
copy
import
deepcopy
as
copy
import
numpy
as
np
from
rrompy.utilities.base.types
import
List
from
rrompy.utilities.exception_manager
import
RROMPyException
from
.degree
import
totalDegreeN
__all__
=
[
'nextDerivativeIndices'
,
'hashDerivativeToIdx'
,
'hashIdxToDerivative'
]
def
nextDerivativeIndices
(
derIdxs
:
List
[
List
[
int
]],
dim
:
int
,
count
:
int
=
1
)
->
List
[
List
[
int
]]:
out
=
[]
if
count
<=
0
:
return
out
derIdxs
=
copy
(
derIdxs
)
sumDer
,
sumInverse
,
sumCount
=
np
.
unique
(
[
np
.
sum
(
derIdx
)
for
derIdx
in
derIdxs
],
return_inverse
=
True
,
return_counts
=
True
)
if
len
(
derIdxs
)
==
0
or
0
not
in
sumDer
:
out
+=
[[
0
]
*
dim
]
count
-=
1
if
count
<=
0
:
return
out
derIdxs
+=
[[
0
]
*
dim
]
shellIncomplete
=
1
_
,
sumInverse
=
np
.
unique
([
np
.
sum
(
derIdx
)
for
derIdx
in
derIdxs
],
return_inverse
=
True
)
else
:
sumCount
=
np
.
cumsum
(
sumCount
)
shellIncomplete
=
1
for
shellIncomplete
in
range
(
1
,
len
(
sumDer
)
+
1
):
theoreticalCount
=
totalDegreeN
(
shellIncomplete
,
dim
)
if
(
shellIncomplete
not
in
sumDer
or
theoreticalCount
>
sumCount
[
shellIncomplete
]):
break
if
theoreticalCount
<
sumCount
[
shellIncomplete
]:
raise
RROMPyException
(
"Starting index list is redundant."
)
shell_previous
=
[
derIdxs
[
x
]
for
x
in
np
.
nonzero
(
sumInverse
==
shellIncomplete
-
1
)[
0
]]
while
count
>
0
:
shell_current
=
[
derIdxs
[
x
]
for
x
in
np
.
nonzero
(
sumInverse
==
shellIncomplete
)[
0
]]
for
prev
in
shell_previous
:
prevC
=
copy
(
prev
)
for
d
in
range
(
dim
):
prevC
[
d
]
+=
1
if
prevC
not
in
shell_current
:
out
+=
[
copy
(
prevC
)]
shell_current
+=
[
copy
(
prevC
)]
derIdxs
+=
[
copy
(
prevC
)]
count
-=
1
if
count
<=
0
:
return
out
prevC
[
d
]
-=
1
shell_previous
=
copy
(
shell_current
)
_
,
sumInverse
=
np
.
unique
([
np
.
sum
(
derIdx
)
for
derIdx
in
derIdxs
],
return_inverse
=
True
)
shellIncomplete
+=
1
def
hashDerivativeToIdx
(
derIdx
:
List
[
int
])
->
int
:
dim
=
len
(
derIdx
)
if
dim
==
0
:
return
0
derMag
=
sum
(
derIdx
)
base
=
totalDegreeN
(
derMag
-
1
,
dim
)
if
derMag
==
derIdx
[
0
]:
return
base
return
base
+
hashDerivativeToIdx
(
derIdx
[
1
:])
def
hashIdxToDerivative
(
n
:
int
,
dim
:
int
)
->
List
[
int
]:
if
n
==
0
:
return
[
0
]
*
dim
shell
=
0
shellOld
=
-
1
shellNew
=
1
while
shellNew
<=
n
:
shell
+=
1
shellOld
=
shellNew
shellNew
=
totalDegreeN
(
shell
,
dim
)
rest
=
hashIdxToDerivative
(
n
-
shellOld
,
dim
-
1
)
return
[
shell
-
sum
(
rest
)]
+
rest
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