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Scientific Software
Takin
mag-core
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298c57a0
Verified
Commit
298c57a0
authored
Feb 02, 2021
by
Tobias WEBER
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parent
6cb6e6ac
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LITERATURE
View file @
298c57a0
...
@@ -21,7 +21,7 @@ General Mathematics
...
@@ -21,7 +21,7 @@ General Mathematics
* (Bronstein 2008), I. N. Bronstein et al., "Taschenbuch der Mathematik", 2008, ISBN: 978-3-8171-2017-8.
* (Bronstein 2008), I. N. Bronstein et al., "Taschenbuch der Mathematik", 2008, ISBN: 978-3-8171-2017-8.
* (Scherer 2010), P. O. J. Scherer, "Computational Physics", 2010, ISBN: 978-3-642-13989-5.
* (Scherer 2010), P. O. J. Scherer, "Computational Physics", 2010, ISBN: 978-3-642-13989-5.
* (Scarpino 2011), M. Scarpino, "OpenCL in Action", 2011, ISBN: 9781617290176.
* (Scarpino 2011), M. Scarpino, "OpenCL in Action", 2011, ISBN: 9781617290176.
* (Arfken 2013), G. B. Arfken, "Mathematical Methods for Physicists", 2013, ISBN: 978-0-12-384654-9.
* (Arfken 2013), G. B. Arfken
et al.
, "Mathematical Methods for Physicists", 2013, ISBN: 978-0-12-384654-9.
* (Arens 2015), T. Arens et al., "Mathematik", 2015, ISBN: 978-3-642-44919-2
* (Arens 2015), T. Arens et al., "Mathematik", 2015, ISBN: 978-3-642-44919-2
...
...
tools/tascalc/tas.py
View file @
298c57a0
...
@@ -38,7 +38,7 @@ def get_metric(B):
...
@@ -38,7 +38,7 @@ def get_metric(B):
return
np
.
dot
(
np
.
transpose
(
B
),
B
)
return
np
.
dot
(
np
.
transpose
(
B
),
B
)
# cross product in fractional coordinates
# cross product in fractional coordinates
: c^l = eps_ijk g^li a^j b^k
# see: (Arens 2015), p. 815
# see: (Arens 2015), p. 815
def
cross
(
a
,
b
,
B
):
def
cross
(
a
,
b
,
B
):
# levi-civita in fractional coordinates
# levi-civita in fractional coordinates
...
@@ -161,6 +161,7 @@ def get_B(lattice, angles):
...
@@ -161,6 +161,7 @@ def get_B(lattice, angles):
# UB orientation matrix
# UB orientation matrix
# see: https://dx.doi.org/10.1107/S0021889805004875
def
get_UB
(
B
,
orient1_rlu
,
orient2_rlu
,
orientup_rlu
):
def
get_UB
(
B
,
orient1_rlu
,
orient2_rlu
,
orientup_rlu
):
orient1_invA
=
np
.
dot
(
B
,
orient1_rlu
)
orient1_invA
=
np
.
dot
(
B
,
orient1_rlu
)
orient2_invA
=
np
.
dot
(
B
,
orient2_rlu
)
orient2_invA
=
np
.
dot
(
B
,
orient2_rlu
)
...
...
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