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Isotropic Exchange Interction #124

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Isotropic Exchange Interction #124

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36e4339
Test new exchange
Aug 8, 2022
46032d5
add nn
Aug 9, 2022
9e2aa0e
12nn DMI T
Aug 17, 2022
a5b7ff5
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Jan 19, 2023
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45 changes: 20 additions & 25 deletions oommfc/scripts/energy.py
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Original file line number Diff line number Diff line change
Expand Up @@ -15,38 +15,31 @@ def energy_script(system):


def exchange_script(term, system):
if isinstance(term.A, numbers.Real):
mif = "# UniformExchange\n"
if not isinstance(term.A, numbers.Real):
raise RuntimeError("Sam needs to actually sort this.")

if not hasattr(term, "nn"):
term.nn = None

if term.nn == "12nn":
mif = "# UniformExchange 12nn\n"
mif += f"Specify Oxs_UniformExchange:{term.name} {{\n"
mif += f" A {term.A}\n"
mif += f" kernel 12ngbrmirror\n"
mif += "}\n\n"

elif isinstance(term.A, dict):
if "default" in term.A.keys():
default_value = term.A["default"]
else:
default_value = 0
mif = "# Exchange6Ngbr\n"
mif += f"Specify Oxs_Exchange6Ngbr:{term.name} {{\n"
mif += f" default_A {default_value}\n"
elif term.nn == "iso":
mif = "# UniformExchange iso\n"
mif += f"Specify Oxs_isoexch:{term.name} {{\n"
mif += f" default_A {term.A}\n"
mif += " atlas :main_atlas\n"
mif += " A {\n"
for key, value in term.A.items():
if key != "default":
if ":" in key:
region1, region2 = key.split(":")
else:
region1, region2 = key, key
mif += f" {region1} {region2} {value}\n"
mif += f" main main {term.A}\n"
mif += " }\n"
mif += "}\n\n"

elif isinstance(term.A, df.Field):
Amif, Aname = oc.scripts.setup_scalar_parameter(term.A, f"{term.name}_A")
mif = Amif
mif += "# ExchangePtwise\n"
mif += f"Specify Oxs_ExchangePtwise:{term.name} {{\n"
mif += f" A {Aname}\n"
else:
mif = "# UniformExchange 6nn\n"
mif += f"Specify Oxs_UniformExchange:{term.name} {{\n"
mif += f" A {term.A}\n"
mif += "}\n\n"

return mif
Expand Down Expand Up @@ -274,6 +267,8 @@ def dmi_script(term, system):
warnings.warn(msg, FutureWarning)
tcc = "Cnv_z"
oxs = f"Oxs_DMI_{tcc}"
elif (tcc := term.crystalclass) in ["T_12"]:
oxs = "Oxs_DMI_T_12"

mif = f"# DMI of crystallographic class {term.crystalclass}\n"
mif += f"Specify {oxs}:{term.name} {{\n"
Expand Down