def run():
print("Potential")
efs.init() # Initialise (allocate arrays)
potential.efs_add_potentials() # Load potentials
potential.plot_fortran_potentials()
potential.plot_python_potentials()
def run_energy():
print("Calc Energy")
# Setup EFS
efs.init() # Initialise (allocate arrays)
potential.efs_add_potentials() # Load potentials
configs.efs_add_config() # Add configs
efs.energy()
efs_calc.output_energy()
potential.plot_fortran_potentials()
potential.plot_python_potentials()
def run():
print("Calc RSS")
# Setup EFS
efs.init() # Initialise (allocate arrays)
potential.efs_add_potentials() # Load potentials
configs.efs_add_config() # Add configs
# Setup BP
bp.init()
potential.bp_add_potentials()
b_props.bp_add()
rss = rss_calc.get_rss()
# Output to File
efs_calc.output_energy()
efs_calc.output_forces()
efs_calc.output_stress()
# Plots
potential.plot_fortran_potentials()
potential.plot_python_potentials()
b_props.bp_output()
b_props.bp_eos_plot()
print('')
print('CONFIGS')
for n in range(efs.cc):
print('Config ' + str(n + 1) + ':', efs.config_energy[n, 2],
efs.energies[n],
(efs.config_energy[n, 2] - efs.energies[n])**2)
print('')
for bp_id in range(bp.bp_configs_count):
print('BP')
print('alat:', bp.calc_alat[bp_id], bp.known_alat[bp_id],
(bp.calc_alat[bp_id] - bp.known_alat[bp_id])**2)
print('v0:', bp.calc_v0[bp_id])
print('e0:', bp.calc_e0[bp_id], bp.known_e0[bp_id],
(bp.calc_e0[bp_id] - bp.known_e0[bp_id])**2)
print('b0:', bp.calc_b0[bp_id], bp.known_b0[bp_id],
(bp.calc_b0[bp_id] - bp.known_b0[bp_id])**2)
print("Calculated Stiffness Matrix (GPA)")
for i in range(6):
print(160.230732254e0 * bp.calc_ec[bp_id, i, :])
print("Known Stiffness Matrix (GPA)")
for i in range(6):
print(160.230732254e0 * bp.known_ec[bp_id, i, :])
print('')
print('RSS: ' + str(rss))
def set_up():
# If a spline fit, convert into a spline
for fn in range(len(g.pot_functions['functions'])):
if(g.pot_functions['functions'][fn]['fit_type'] == 1):
potential.vary_tabulated_points(fn)
# Setup EFS
efs.init() # Initialise (allocate arrays)
potential.efs_add_potentials() # Load potentials
configs.efs_add_config() # Add configs
# Setup BP
bp_calc.init()
potential.bp_add_potentials()
b_props.bp_add()
# Rescale density function
rescale_density.run()