mirror of https://github.com/abinit/abinit.git
40 lines
1.2 KiB
Plaintext
40 lines
1.2 KiB
Plaintext
##############################################################################
|
|
#Test for multibinit test-set options
|
|
##############################################################################
|
|
|
|
#print options
|
|
prt_model = 0
|
|
dipdip_prt = 0
|
|
|
|
# Construction of harmonic lattice part
|
|
ngqpt = 2 2 2
|
|
dipdip = 1
|
|
ncell = 2 2 2
|
|
|
|
# Optimize a coefficient in th effective potential
|
|
opt_effpot = 1
|
|
opt_ncoeff = 2
|
|
opt_coeff = 10 15
|
|
|
|
#%%<BEGIN TEST_INFO>
|
|
#%% [setup]
|
|
#%% executable = multibinit
|
|
#%% system_xml = t98_model.xml
|
|
#%% md_hist = t98.nc
|
|
#%% test_chain = t98.abi, t99.abi, t100.abi
|
|
#%% [files]
|
|
#%% files_to_test =
|
|
#%% t99.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
|
|
#%% before_opt_diff_energy.dat, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
|
|
#%% after_opt_diff_energy.dat, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
|
|
#%% [paral_info]
|
|
#%% max_nprocs = 1
|
|
#%% [extra_info]
|
|
#%% authors = M. M. Schmitt
|
|
#%% keywords = Effective potential, multibinit
|
|
#%% description =
|
|
#%% Test the optimize effective potential option. Optimize the value of 2 coefficients with respect
|
|
#%% to a training set.
|
|
#%% topics = LatticeModel,DynamicsMultibinit
|
|
#%%<END TEST_INFO>
|