def h5get_mfit_ev(nmesh_fac=10, fsave='results.h5', path='/lapw'):
'''Calculate and save Murnaghan fiting results in fsave.
Interpolated e-v and p-v data on volume mesh with a factor a
nmesh_fac of the original one are also stored.
'''
# Get e,v data.
with h5py.File(fsave, 'r') as f:
e_list = f[path + '/etot_list'][...]
v_list = f['/vol_list'][...]
# fitting
murnpars = get_ev_fit(v_list, e_list)
vh = np.linspace(v_list[0], v_list[-1], nmesh_fac * len(v_list) - 1)
eh = Murnaghan(murnpars, vh)
ph = Murnaghan_pv(murnpars, vh) * units.eVA_GPa
with h5py.File(fsave, 'a') as f:
if path + '/eosfit' in f:
del f[path + '/eosfit']
f[path + '/eosfit/e0'] = murnpars[0]
f[path + '/eosfit/b0'] = murnpars[1]
f[path + '/eosfit/bp'] = murnpars[2]
f[path + '/eosfit/v0'] = murnpars[3]
f[path + '/eosfit/v_list'] = vh
f[path + '/eosfit/e_list'] = eh
f[path + '/eosfit/p_list'] = ph
splot.xy2_plot([v_list, vh], [e_list, eh], ['o', '-'], ['raw', 'fitting'],
xlabel='V ($\AA^3$/primitive cell)',
ylabel='E (eV/primitive cell)',
fsave=path + '_evfit.pdf')
splot.xy_plot(vh,
ph,
xlabel='V ($\AA^3$/primitive cell)',
ylabel='P (GPa)',
fsave=path + '_pvfit.pdf')
def compare_pv_plot(path_list, fres='results.h5'):
'''Compare lapw/lapwso/lapwsog in a plot.
'''
v_list = []
p_list = []
pattern_list = []
label_list = []
with h5py.File(fres, 'r') as f:
postfix=''
for path in path_list:
if path in f:
label_list.append(path)
p_list.append(f['/'+path+'/eosfit/p_list'][()])
v_list.append(f['/'+path+'/eosfit/v_list'][()])
pattern_list.append('o')
postfix += path.split('/')[0]
if v_list != []:
splot.xy2_plot(v_list, p_list, pattern_list, label_list,
xlabel='V ($\AA^{3}$/primitive cell)',
ylabel='P (GPa)',
fsave='pv_{}.pdf'.format(postfix))