usage: sro_correction [-h] [--seed SEED] [--disp] [--log LOG] [--out OUT] [--toscreen] [--eci ECI] [--vmat VMAT] [--clusters CLUSTERS]
[--maximal_clusters MAXIMAL_CLUSTERS] [--clustermult CLUSTERMULT] [--kikuchi_barker KIKUCHI_BARKER] [--configmult CONFIGMULT]
[--config CONFIG] [--lat LAT] [--Tmin TMIN] [--Tmax TMAX] [--Tstep TSTEP] [--inJoules] [--sro_method SRO_METHOD]
[--coeff_out COEFF_OUT] [--coeff_in COEFF_IN] [--fit_correction_only] [--norm_constraint] [--constr_tol CONSTR_TOL]
[--maxiter MAXITER] [--maxiter_linprog MAXITER_LINPROG] [--global_iterations GLOBAL_ITERATIONS] [--xtol XTOL] [--gtol GTOL]
[--barrier_tol BARRIER_TOL] [--initial_tr_radius INITIAL_TR_RADIUS] [--initial_constr_penalty INITIAL_CONSTR_PENALTY]
[--fit_ordered_only] [--method_linprog METHOD_LINPROG] [--basinhopping] [--verbose] [--approx_deriv] [--earlystop EARLYSTOP]
[--initial_stepsize INITIAL_STEPSIZE]
Short | Long | Default | Description |
---|---|---|---|
-h |
--help |
show this help message and exit | |
-s |
--seed |
42 |
set numpy random seed (for reproducible experiments) |
-d |
--disp |
False |
Flag to turn intermediate outputs on |
-l |
--log |
log.out |
Filename for the log file |
-o |
--out |
result.csv |
Indicates the name of the output file |
-ts |
--toscreen |
Flag to output to screen in addition to log file | |
-e |
--eci |
eci.out |
file containing ECI's |
-vm |
--vmat |
vmat.out |
file containing the vmatrix |
-cl |
--clusters |
clusters.out |
file containing cluster description |
-mcl |
--maximal_clusters |
maxclus.in |
file contain the maximal cluster coordinates |
-clm |
--clustermult |
clusmult.out |
file containing cluster multiplicities |
-kb |
--kikuchi_barker |
configkb.out |
file containing the kikuchi-barker coefficients |
-com |
--configmult |
configmult.out |
file containing cluster configuration multiplicities |
-co |
--config |
config.out |
file containing cluster configuration descriptions |
-la |
--lat |
lat.in |
contains the lattice description of the phase |
-Tl |
--Tmin |
100 |
Minimum temperature for SRO correction |
-Tm |
--Tmax |
2000 |
Maximum temperature for SRO correction |
-Ts |
--Tstep |
100 |
Temperature increment for SRO correction |
-ij |
--inJoules |
Sets energy units to Joules/mol | |
-sm |
--sro_method |
lm |
method of fitting SRO correction model |
-cout |
--coeff_out |
sro_coeffs.out |
filename to store coefficients of SRO correction model |
-cin |
--coeff_in |
sro_coeffs.in |
filename containing initial coefficient for fitting SRO correction model |
-fsr |
--fit_correction_only |
Flag to skip SRO correction optimisation but fit pre-existing data to SRO correction model | |
-nc |
--norm_constraint |
Flag to enable norm constraint | |
-ctol |
--constr_tol |
1e-08 |
Value for maximum allowed constraints violation |
-mit |
--maxiter |
5000 |
Maximum no. of iterations for local minimizer |
-mitlin |
--maxiter_linprog |
500000 |
Maximum no. of iterations for linear programming search |
-git |
--global_iterations |
50 |
No. of global optimisations search steps |
-x |
--xtol |
1e-08 |
Tolerance for termination of local minimizer by the change of correlations. The algorithm will terminate when tr_radius < xtol , where tr_radius is the radius of the trust region used in the algorithm |
-g |
--gtol |
1e-08 |
The algorithm will terminate when both the infinity norm (i.e., max abs value) of the Lagrangian gradient and the constraint violation are smaller than gtol |
-btol |
--barrier_tol |
1e-08 |
Threshold on the barrier parameter for the algorithm termination. |
-itr |
--initial_tr_radius |
1 |
Initial trust radius. It reflects the trust the algorithm puts in the local approximation of the optimization problem. For an accurate local approximation the trust-region should be large and for an approximation valid only close to the current point it should be a small one. |
-icp |
--initial_constr_penalty |
1 |
Initial Constraint Penalty. The penalty parameter is used for balancing the requirements of decreasing the objective function and satisfying the constraints. |
-foo |
--fit_ordered_only |
Flag to find find_ordered state only and exit. | |
-linm |
--method_linprog |
highs |
Method of linear programming for finding ordered correlations |
-bh |
--basinhopping |
False |
Flag to switch on basinhopping |
-v |
--verbose |
0 |
Indicate the verbosity of the fit |
-ad |
--approx_deriv |
Flag to enable estimation of derivatives | |
-es |
--earlystop |
20 |
Number of steps to break out of trials if no new minima has been found |
-is |
--initial_stepsize |
0.1 |
Initial stepsize of the basinhopping algorithm from the disordered phase |
show this help message and exit
set numpy random seed (for reproducible experiments)
Flag to turn intermediate outputs on
Filename for the log file
Indicates the name of the output file
Flag to output to screen in addition to log file
file containing ECI's
file containing the vmatrix
file containing cluster description
file contain the maximal cluster coordinates
file containing cluster multiplicities
file containing the kikuchi-barker coefficients
file containing cluster configuration multiplicities
file containing cluster configuration descriptions
contains the lattice description of the phase
Minimum temperature for SRO correction
Maximum temperature for SRO correction
Temperature increment for SRO correction
Sets energy units to Joules/mol
method of fitting SRO correction model
filename to store coefficients of SRO correction model
filename containing initial coefficient for fitting SRO correction model
Flag to skip SRO correction optimisation but fit pre-existing data to SRO correction model
Flag to enable norm constraint
Value for maximum allowed constraints violation
Maximum no. of iterations for local minimizer
Maximum no. of iterations for linear programming search
No. of global optimisations search steps
Tolerance for termination of local minimizer by the change of correlations.
The algorithm will terminate when tr_radius < xtol
, where
tr_radius
is the radius of the trust region used in the algorithm
The algorithm will terminate when both the infinity norm (i.e., max abs value)
of the Lagrangian gradient and the constraint violation
are smaller than gtol
Threshold on the barrier parameter for the algorithm termination.
Initial trust radius. It reflects the trust the algorithm puts in the local approximation of the optimization problem. For an accurate local approximation the trust-region should be large and for an approximation valid only close to the current point it should be a small one.
Initial Constraint Penalty. The penalty parameter is used for balancing the requirements of decreasing the objective function and satisfying the constraints.
Flag to find find ordered state only and exit.
Method of linear programming for finding ordered correlations
Flag to switch on basinhopping
Indicate the verbosity of the fit
Flag to enable estimation of derivatives
Number of steps to break out of trials if no new minima has been found
Initial stepsize of the basinhopping algorithm from the disordered phase