Skip to content
GitLab
Menu
Projects
Groups
Snippets
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
Menu
Open sidebar
Neel Shah
NIFTy
Commits
a02b1a04
Commit
a02b1a04
authored
May 30, 2018
by
Philipp Arras
Browse files
Readability
parent
597286b4
Changes
1
Hide whitespace changes
Inline
Side-by-side
nifty4/extra/energy_tests.py
View file @
a02b1a04
...
@@ -17,7 +17,6 @@
...
@@ -17,7 +17,6 @@
# and financially supported by the Studienstiftung des deutschen Volkes.
# and financially supported by the Studienstiftung des deutschen Volkes.
import
numpy
as
np
import
numpy
as
np
from
..field
import
Field
from
..sugar
import
from_random
from
..sugar
import
from_random
__all__
=
[
"check_value_gradient_consistency"
,
__all__
=
[
"check_value_gradient_consistency"
,
...
@@ -50,7 +49,7 @@ def check_value_gradient_consistency(E, tol=1e-6, ntries=100):
...
@@ -50,7 +49,7 @@ def check_value_gradient_consistency(E, tol=1e-6, ntries=100):
E2
=
_get_acceptable_energy
(
E
)
E2
=
_get_acceptable_energy
(
E
)
val
=
E
.
value
val
=
E
.
value
dir
=
E2
.
position
-
E
.
position
dir
=
E2
.
position
-
E
.
position
Enext
=
E2
#
Enext = E2
dirnorm
=
dir
.
norm
()
dirnorm
=
dir
.
norm
()
dirder
=
E
.
gradient
.
vdot
(
dir
)
/
dirnorm
dirder
=
E
.
gradient
.
vdot
(
dir
)
/
dirnorm
for
i
in
range
(
50
):
for
i
in
range
(
50
):
...
@@ -70,7 +69,7 @@ def check_value_gradient_curvature_consistency(E, tol=1e-6, ntries=100):
...
@@ -70,7 +69,7 @@ def check_value_gradient_curvature_consistency(E, tol=1e-6, ntries=100):
for
_
in
range
(
ntries
):
for
_
in
range
(
ntries
):
E2
=
_get_acceptable_energy
(
E
)
E2
=
_get_acceptable_energy
(
E
)
dir
=
E2
.
position
-
E
.
position
dir
=
E2
.
position
-
E
.
position
Enext
=
E2
#
Enext = E2
dirnorm
=
dir
.
norm
()
dirnorm
=
dir
.
norm
()
dirder
=
E
.
gradient
.
vdot
(
dir
)
/
dirnorm
dirder
=
E
.
gradient
.
vdot
(
dir
)
/
dirnorm
dgrad
=
E
.
curvature
(
dir
)
/
dirnorm
dgrad
=
E
.
curvature
(
dir
)
/
dirnorm
...
...
Write
Preview
Supports
Markdown
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment