print mat2str( pc_calc.unit_cell )
print 'a=%f b=%f c=%f, alpha=%f, beta=%f gamma=%f\n'%(pc_calc.cell_a,
pc_calc.cell_b,
pc_calc.cell_c,
pc_calc.cell_alpha,
pc_calc.cell_beta,
pc_calc.cell_gamma)
print 'Magnetic moment (mu_B/cell)'
print mat2str(cs1.groundstate.magnetization)
lin_exp1 = linear_expansion( cs1 )
lin_exp1.calculate_expansion_coefficients()
lin_exp2 = linear_expansion( cs2 )
lin_exp2.calculate_expansion_coefficients()
lin_exp = lin_exp1
lin_exp.B_m_alpha = lin_exp2.B_m_alpha
lin_exp.B_alpha_j = lin_exp2.B_alpha_j
lin_exp.calculate_expansion_coefficients(False)
print '==============================================================================='
print '= CLAMPED CELL PROPERTIES ='
print '==============================================================================='
fc, units = lin_exp.force_constant_matrix()
print mat2str( pc_calc.unit_cell )
print 'a=%f b=%f c=%f, alpha=%f, beta=%f gamma=%f\n'%(pc_calc.cell_a,
pc_calc.cell_b,
pc_calc.cell_c,
pc_calc.cell_alpha,
pc_calc.cell_beta,
pc_calc.cell_gamma)
print 'Magnetic moment (mu_B/cell)'
print mat2str(cs.groundstate.magnetization)
lin_exp = linear_expansion( cs )
lin_exp.calculate_expansion_coefficients()
print '==============================================================================='
print '= CLAMPED CELL PROPERTIES ='
print '==============================================================================='
fc, units = lin_exp.force_constant_matrix()
print 'Force constant matrix (%s)'%units
print mat2str(fc)
ee, _ = linalg.eig(fc)
print 'Matrix eigenvalues'
print mat2str(ee)
bc, units = lin_exp.born_charges()
print 'Born charges (%s)'%units
print 'Using saxis: %s' % `saxis`
print 'Using cache: %s' % `usecache`
cs=calculation_set.read_directory(directory, saxis, usecache)
cs.set_ionic('.*/calc_.._.*[0123]')
cs.set_lattice('.*/calc_00_...')
cs.set_groundstate('.*/calc_00_0')
calculation_set.BPH_MAXDIST = 0.25
calculation_set.BPH_CORRECTION = 0.5
cs.try_fix_displacements()
cs.try_fix_polarizations()
lin_exp = linear_expansion( cs )
lin_exp.calculate_expansion_coefficients()
ev=linalg.eig(lin_exp.B_m_n)
print mat2str(ev[0])
print mat2str(ev[1].T)
saxis = [0., 1., 0.]
usecache = True
directory = "/data/jacek/BiFeO3_mono/rotated/thick-0.06"
print 'Reading from directory: %s' % directory
print 'Using saxis: %s' % `saxis`
print 'Using cache: %s' % `usecache`
strainedcs=calculation_set.read_directory(directory, saxis, usecache)
