SPIRIT Python API¶
State¶
To create a new state with one chain containing a single image, initialized by an input file, and run the most simple example of a spin dynamics simulation:
from spirit import state
from spirit import simulation
cfgfile = "input/input.cfg" # Input File
with state.State(cfgfile) as p_state: # State setup
simulation.PlayPause(p_state, "LLG", "SIB") # Start a LLG simulation using the SIB solver
or call setup and delete manually:
from spirit import state
from spirit import simulation
cfgfile = "input/input.cfg" # Input File
p_state = state.setup(cfgfile) # State setup
simulation.PlayPause(p_state, "LLG", "SIB") # Start a LLG simulation using the SIB solver
state.delete(p_state) # State cleanup
You can pass a config file specifying your initial system parameters. If you do not pass a config file, the implemented defaults are used. Note that you currently cannot change the geometry of the systems in your state once they are initialized.
| State manipulation | Returns |
|---|---|
setup( configfile="", quiet=False ) |
None |
delete(p_state ) |
None |
Chain¶
For having more images one can copy the active image in the Clipboard and then insert in a specified position of the chain.
chain.Image_to_Clipboard(p_state ) # Copy p_state to Clipboard
chain.Insert_Image_After(p_state ) # Insert the image from Clipboard right after the currently active image
For getting the total number of images in the chain
number_of_images = chain.Get_NOI(p_state )
| Get Info | Returns | Description |
|---|---|---|
Get_Index(p_state ) |
int |
Get Chain index |
Get_NOI(p_state, idx_chain=-1) |
int |
Get Chain number of images |
Get_Rx(p_state, idx_chain=-1) |
``Array `` | Get Rx |
Get_Rx_Interpolated(p_state, idx_c
hain=-1) |
``Array (float) `` | Get Rx interpolated |
| ``Get_Energy(p_state, idx_chain=-1)` ` | ``Array (float) `` | Get Energy of every System in Chain |
Get_Energy_Interpolated(p_state, i
dx_chain=-1) |
``Array (float) `` | Get interpolated Energy of every System in Chain |
| Image Manipulation | Returns | Description |
|---|---|---|
Next_Image(p_state, idx_chain=-
1) |
``None` ` | Switch active to next image of chain (one with largest index). If the current active is the last there is no effect. |
Prev_Image(p_state, idx_chain=-
1) |
``None` ` | Switch active to previous image of chain (one with smaller index). If the current active is the first one there is no effect |
Jump_To_Image(p_state, idx_imag
e=-1, idx_chain=-1) |
``None` ` | Switch active to specific image of chain. If this image does not exist there is no effect. |
Image_to_Clipboard(p_state, idx
_image=-1, idx_chain=-1) |
``None` ` | Copy active image to clipboard |
Replace_Image(p_state, idx_imag
e=-1, idx_chain=-1) |
``None` ` | Replace active image in chain. If the image does not exist there is no effect. |
Insert_Image_Before(p_state, id
x_image=-1, idx_chain=-1) |
``None` ` | Inserts clipboard image before the current active image. Active image index is increment by one. |
Insert_Image_After(p_state, idx
_image=-1, idx_chain=-1) |
``None` ` | Insert clipboard image after the current active image. Active image has the same index. |
Push_Back(p_state, idx_chain=-1
) |
``None` ` | Insert clipboard image at end of chain (after the image with the largest index). |
Delete_Image(p_state, idx_image
=-1, idx_chain=-1) |
``None` ` | Delete active image. If index is specified delete the corresponding image. If the image does not exist there is no effect. |
| ``Pop_Back(p_state, idx_chain=-1) `` | ``None` ` | Delete image at end of chain. |
| Data | Returns | Description |
|---|---|---|
Update_Data(p_state, idx
_chain=-1) |
None |
Update the chain’s data (interpolated energies etc.) |
Setup_Data(p_state, idx_
chain=-1) |
None |
Setup the chain’s data arrays |
System¶
| System | Ret urn s | Description |
|---|---|---|
Get_Index(p_state) |
``i nt` ` | Returns the index of the currently active image |
Get_NOS(p_state, idx_image=-
1, idx_chain=-1) |
``i nt` ` | Returns the number of spins |
|
``[ 3*N OS] `` | Returns an numpy.Array of size
3*NOS with the components of each
spin’s vector |
Get_Energy(p_state, idx_imag
e=-1, idx_chain=-1) |
f
loa
t |
Returns the energy of the system |
Update_Data(p_state, idx_ima
ge=-1, idx_chain=-1) |
``N one `` | Update the data of the state |
Print_Energy_Array(p_state,
idx_image=-1, idx_chain=-1) |
``N one `` | Print the energy array of the state |
Constants¶
| Physical Constants | Returns | Description |
|---|---|---|
mu_B() |
float |
The Bohr Magneton [meV / T] |
k_B() |
float |
The Boltzmann constant [meV / K] |
hbar() |
float |
Planck’s constant over 2pi [meV*ps / rad] |
mRy() |
float |
Millirydberg [mRy / meV] |
gamma() |
float |
The Gyromagnetic ratio of electron [rad / (ps*T)] |
g_e() |
float |
The Electron g-factor [unitless] |
Geometry¶
| Get Geometry parameters | Returns | Description |
|---|---|---|
Get_Bounds(p_state, idx_image=-1
, idx_chain=-1) |
``[3], [3]` ` | Get bounds (minimum and maximum arrays) |
Get_Center(p_state, idx_image=-1
, idx_chain=-1) |
``float, fl oat, float` ` | Get center |
Get_Basis_Vectors(p_state, idx_i
mage=-1, idx_chain=-1) |
[3],[3],[
3] |
Get basis vectors |
Get_N_Cells(p_state, idx_image=-
1, idx_chain=-1) |
|
Get number of cells in each dimension |
|
[3],[3],[
3] |
Get translation vectors |
Get_Dimensionality(p_state, idx_
image=-1, idx_chain=-1) |
int |
Get dimensionality of the system |
Get_Spin_Positions(p_state, idx_
image=-1, idx_chain=-1) |
[3*NOS] |
Get Spin positions |
Get_Atom_Types(p_state, idx_imag
e=-1, idx_chain=-1) |
[NOS] |
Get atom types |
Hamiltonian¶
| Set Parameters | Returns | Description |
|---|---|---|
Set_Field(p_state, magnitude, direc
tion, idx_image=-1, idx_chain=-1) |
None |
Set external magnetic field |
Set_Anisotropy(p_state, magnitude,
direction, idx_image=-1, idx_chain=-1
) |
None |
Set anisotropy |
Log¶
| Log manipulation | Return s | Description |
|---|---|---|
Send(p_state, level, sender, message, idx_ima
ge=-1, idx_chain=-1) |
``None `` | Send a Log message |
Append(p_state) |
``None `` | Append Log to file |
Parameters¶
LLG¶
| Set LLG Parameters | Returns |
|---|---|
setIterations(p_state, n_iterations, n_iterations_log, idx_i
mage=-1, idx_chain=-1) |
None |
setDirectMinimization(p_state, use_minimization, idx_image=-
1, idx_chain=-1) |
None |
setConvergence(p_state, convergence, idx_image=-1, idx_chain
=-1) |
None |
setTimeStep(p_state, dt, idx_image=-1, idx_chain=-1) |
None |
setDamping(p_state, damping, idx_image=-1, idx_chain=-1) |
None |
setSTT(p_state, use_gradient, magnitude, direction, idx_imag
e=-1, idx_chain=-1) |
None |
setTemperature(p_state, temperature, idx_image=-1, idx_chain
=-1) |
None |
| Get LLG Parameters | Returns |
|---|---|
getIterations(p_state, idx_image=-1, idx_chain=-1) |
int, int |
getDirect_Minimization(p_state, idx_image=-1, idx_chain=-1) |
int |
getConvergence(p_state, idx_image=-1, idx_chain=-1) |
float |
getTimeStep(p_state, idx_image=-1, idx_chain=-1) |
float |
getDamping(p_state, idx_image=-1, idx_chain=-1) |
float |
getSTT(p_state, idx_image=-1, idx_chain=-1) |
float, [3], bool |
getTemperature(p_state, idx_image=-1, idx_chain=-1) |
float |
GNEB¶
| Set GNEB Parameters | Returns |
|---|---|
setIterations(p_state, n_iterations, n_iterations_log, idx_im
age=-1, idx_chain=-1) |
None |
setConvergence(p_state, convergence, idx_image=-1, idx_chain=
-1) |
None |
setSpringConstant(p_state, c_spring, idx_image=-1, idx_chain=
-1) |
None |
setClimbingFalling(p_state, image_type, idx_image=-1, idx_cha
in=-1) |
None |
setImageTypeAutomatically(p_state, idx_chain=-1) |
None |
| Get GNEB Parameters | Returns |
|---|---|
getIterations(p_state, idx_chain=-1) |
int, int |
getConvergence(p_state, idx_image=-1, idx_chain=-1) |
float |
getSpringConstant(p_state, idx_image=-1, idx_chain=-1) |
float |
getClimbingFalling(p_state, idx_image=-1, idx_chain=-1) |
int |
getEnergyInterpolations(p_state, idx_chain=-1) |
int |
Quantities¶
| Get Physical Quantities | Returns |
|---|---|
Get_Magnetization(p_state, idx_image=-1, idx_chain=-1) |
[3*float] |
Simulation¶
The available method_types are:
| Method | Argument |
|---|---|
| Landau-Lifshitz-Gilbert | "LLG" |
| Geodesic Nudged Elastic Band | "GNEB" |
| Monte-Carlo | "MC" |
The available solver_types are:
| Solver | Argument |
|---|---|
| Semi-Implicit Method B | "SIB" |
| Heun Method | "Heun" |
| Depondt Method | "Depondt" |
| Velocity Projection | "VP" |
| Nonlinear Conjugate Gradient | "NCG" |
Note that the VP and NCG Solvers are only meant for direct minimization and not for dynamics.
| Simulation state | Retur ns |
|---|---|
SingleShot(p_state, method_type, solver_type, n_iterations=-1, n
_iterations_log=-1, idx_image=-1, idx_chain=-1) |
Non
e |
PlayPause(p_state, method_type, solver_type, n_iterations=-1, n_
iterations_log=-1, idx_image=-1, idx_chain=-1) |
Non
e |
Stop_All(p_state) |
Non
e |
Running_Image(p_state, idx_image=-1, idx_chain=-1) |
``Boo lean` ` |
Running_Chain(p_state, idx_chain=-1) |
``Boo lean` ` |
Running_Collection(p_state) |
``Boo lean` ` |
Running_Anywhere_Chain(p_state, idx_chain=-1) |
``Boo lean` ` |
Running_Anywhere_Collection(p_state) |
``Boo lean` ` |
Transition¶
| Transition options | Ret urn s | Description |
|---|---|---|
Homogeneous(p_state, idx_1, id
x_2, idx_chain=-1) |
``N one `` | Generate homogeneous transition between two images of a chain |
|
chain=-1)`` |
``N one `` | Add some temperature-scaled noise to a transition between two images of a chain |
Input/Output¶
| Macros of File Formats for Vector Fields | values | Description |
|---|---|---|
IO_Fileformat_Regular |
0 | sx sy sz (separated by whitespace) |
IO_Fileformat_Regular_Pos |
1 | px py pz sx sy sz (separated by whitespace) |
IO_Fileformat_CSV |
2 | sx, sy, sz (separated by commas) |
IO_Fileformat_CSV_Pos |
3 | px, py, pz, sx, sy, (sz separated by commas) |
IO_Fileformat_OVF_bin8 |
4 | OOMMF vector field (OVF) v2.0 file format |
IO_Fileformat_OVF_text |
6 |
| For Image | Description |
|---|---|
Image_Read(p_state, filename, fileformat=0, idx_i
mage=-1, idx_chain=-1) |
Read an image from disk |
Image_Write(p_state, filename, fileformat=0, comm
ent=" ", idx_image=-1, idx_chain=-1) |
Write an image to disk |
Image_Append(p_state, filename, fileformat=0, com
ment=" ", idx_image=-1, idx_chain=-1) |
Append an image to an existing file |
| For Chain | Description |
|---|---|
Chain_Read(p_state, filename, fileformat=0, id
x_chain=-1) |
Read a chain of images from disk |
Chain_Write(p_state, filename, fileformat=0, c
omment=" ", idx_chain=-1) |
Write a chain of images to disk |
Chain_Append(p_state, filename, fileformat=0,
comment=" ", idx_chain=-1) |
Append a chain of images to disk |