pol_type=poltype_xas,
num_gs=3,
nkryl=100,
temperature=300)
if rank == 0:
np.savetxt('xas.dat',
np.concatenate((np.array([ominc_xas]).T, xas), axis=1))
edrixs.dump_poles(xas_poles, 'xas_poles')
# Run RIXS
rixs, rixs_poles = edrixs.rixs_2v1c_fort(comm,
shell_name,
ominc_rixs,
eloss,
gamma_c=gamma_c,
gamma_f=gamma_f,
v_tot_noccu=noccu,
trans_to_which=1,
thin=thin,
thout=thout,
phi=phi,
pol_type=poltype_rixs,
num_gs=3,
nkryl=100,
temperature=300)
if rank == 0:
edrixs.dump_poles(rixs_poles, 'rixs_poles')
rixs_pi = np.sum(rixs[:, :, 0:2], axis=2)
np.savetxt('rixs_pi.dat',
np.concatenate((np.array([eloss]).T, rixs_pi.T), axis=1))
edrixs.plot_rixs_map(rixs_pi, ominc_rixs, eloss, "rixsmap_pi.pdf")
loc_axis=loc_axis[iatom])
rixs[:, :, :,
iatom] = edrixs.rixs_1v1c_py(eval_i,
eval_n,
trans_op,
ominc,
eloss,
gamma_c=gamma_c,
gamma_f=gamma_f,
thin=thin,
thout=thout,
phi=phi,
pol_type=poltype_rixs,
gs_list=gs_list,
scatter_axis=scattering_plane,
temperature=300)
# Summation of all the atoms
rixs_tot = np.sum(rixs, axis=3)
# Summation of polarization
rixs_pi = np.sum(rixs_tot[:, :, 0:2], axis=2)
rixs_sigma = np.sum(rixs_tot[:, :, 2:4], axis=2)
np.savetxt('rixs_pi.dat',
np.concatenate((np.array([eloss]).T, rixs_pi.T), axis=1))
np.savetxt('rixs_sigma.dat',
np.concatenate((np.array([eloss]).T, rixs_sigma.T), axis=1))
# Plot RIXS map
edrixs.plot_rixs_map(rixs_pi, ominc + om_shift, eloss, "rixsmap_pi.pdf")
edrixs.plot_rixs_map(rixs_sigma, ominc + om_shift, eloss,
"rixsmap_sigma.pdf")
#!/usr/bin/env python
import numpy as np
import edrixs
rixs_pi = np.loadtxt('rixs_pi.dat')
rixs_sigma = np.loadtxt('rixs_sigma.dat')
eloss = np.loadtxt('eloss.dat')
ominc = np.loadtxt('ominc.dat')
edrixs.plot_rixs_map(rixs_pi, ominc, eloss, "rixs_pi.pdf")
edrixs.plot_rixs_map(rixs_sigma, ominc, eloss, "rixs_sigma.pdf")
#!/usr/bin/env python
import numpy as np
import edrixs
rixs_pi = np.loadtxt('rixs_pi.dat')
rixs_sigma = np.loadtxt('rixs_sigma.dat')
eloss = np.loadtxt('eloss.dat')
ominc = np.loadtxt('ominc.dat')
edrixs.plot_rixs_map(rixs_pi, ominc, eloss, "rixs_pi_nog1g3.pdf")
edrixs.plot_rixs_map(rixs_sigma, ominc, eloss, "rixs_sigma_nog1g3.pdf")
# Run RIXS
rixs = edrixs.rixs_1v1c_py(eval_i,
eval_n,
trans_op,
ominc,
eloss,
gamma_c=gamma_c,
gamma_f=gamma_f,
thin=thin,
thout=thout,
phi=phi,
pol_type=poltype_rixs,
gs_list=gs_list,
temperature=300)
# In rixs: axis-0 is for ominc, axis-1 is for eloss, axis-2 is for polarization
rixs_pi = np.sum(rixs[:, :, 0:2], axis=2) # pi-pi + pi-sigma
rixs_sigma = np.sum(rixs[:, :, 2:4], axis=2) # sigma-pi + sigma-sigma
# The first column is eloss, other columns are RIXS cut, useful when plotting with gnuplot
fname = 'rixs_pi_' + case + v_name + '.dat'
np.savetxt(fname,
np.concatenate((np.array([eloss]).T, rixs_pi.T), axis=1))
fname = 'rixs_sigma_' + case + v_name + '.dat'
np.savetxt(fname,
np.concatenate((np.array([eloss]).T, rixs_sigma.T), axis=1))
# Plot RIXS map
fname = 'rixsmap_pi_' + case + v_name + '.pdf'
edrixs.plot_rixs_map(rixs_pi, ominc + om_shift, eloss, fname)
fname = 'rixsmap_sigma_' + case + v_name + '.pdf'
edrixs.plot_rixs_map(rixs_sigma, ominc + om_shift, eloss, fname)