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add option to only save time data
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@sea23537
sea23537 committed Jan 16, 2024
1 parent 8b3e9ee commit f551dba
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Showing 2 changed files with 96 additions and 90 deletions.
180 changes: 91 additions & 89 deletions cued/main.py
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Original file line number Diff line number Diff line change
Expand Up @@ -265,7 +265,8 @@ def run_sbe(sys, P, Mpi):

# calculate and write solutions
update_currents_with_kweight(T, P)
calculate_fourier(T, P, W)
if not P.only_save_time_data:
calculate_fourier(T, P, W)
write_current_emission_mpi(T, P, W, sys, Mpi)

# Save the parameters of the calculation
Expand Down Expand Up @@ -1120,95 +1121,96 @@ def write_current_emission(T, P, W, sys, Mpi):
##################################################
# Frequency data save
##################################################
if P.split_current:
freq_header = (tff_header_format + dat_header_format*30)\
.format("f/f0",
"Re[j_E_dir]", "Im[j_E_dir]", "Re[j_ortho]", "Im[j_ortho]",
"I_E_dir", "I_ortho",
"Re[j_intra_E_dir]", "Im[j_intra_E_dir]", "Re[j_intra_ortho]", "Im[j_intra_ortho]",
"I_intra_E_dir", "I_intra_ortho",
"Re[dtP_E_dir]", "Im[dtP_E_dir]", "Re[dtP_ortho]", "Im[dtP_ortho]",
"I_dtP_E_dir", "I_dtP_ortho",
"Re[j_deph_E_dir]", "Im[j_deph_E_dir]", "Re[j_deph_ortho]", "Im[j_deph_ortho]",
"I_deph_E_dir", "I_deph_ortho",
"Re[j_intra_plus_dtP_E_dir]", "Im[j_intra_plus_dtP_E_dir]", "Re[j_intra_plus_dtP_ortho]", "Im[j_intra_plus_dtP_ortho]",
"I_intra_plus_dtP_E_dir", "I_intra_plus_dtP_ortho")

# Current same order as in time output, always real and imaginary part
# next column -> corresponding intensities
freq_output = np.column_stack([(W.freq/P.f).real,
W.j_E_dir.real, W.j_E_dir.imag, W.j_ortho.real, W.j_ortho.imag,
W.I_E_dir.real, W.I_ortho.real,
W.j_intra_E_dir.real, W.j_intra_E_dir.imag, W.j_intra_ortho.real, W.j_intra_ortho.imag,
W.I_intra_E_dir.real, W.I_intra_ortho.real,
W.dtP_E_dir.real, W.dtP_E_dir.imag, W.dtP_ortho.real, W.dtP_ortho.imag,
W.I_dtP_E_dir.real, W.I_dtP_ortho.real,
W.j_deph_E_dir.real, W.j_deph_E_dir.imag, W.j_deph_ortho.real, W.j_deph_ortho.imag,
W.I_deph_E_dir, W.I_deph_ortho,
W.j_intra_plus_dtP_E_dir.real, W.j_intra_plus_dtP_E_dir.imag, W.j_intra_plus_dtP_ortho.real, W.j_intra_plus_dtP_ortho.imag,
W.I_intra_plus_dtP_E_dir.real, W.I_intra_plus_dtP_ortho.real])
if P.save_anom:
for i in range(P.n):
freq_header += (dat_header_format*3).format(f"Re[j_anom_ortho[{i}]]", f"Im[j_anom_ortho[{i}]", \
f"I_anom_ortho[{i}]")
freq_output = np.column_stack((freq_output, W.j_anom_ortho[:, i].real, W.j_anom_ortho[:, i].imag, W.I_anom_ortho[:, i].real) )
freq_header += (dat_header_format*6).format("Re[j_anom_ortho]", "Im[j_anom_ortho]", "I_anom_ortho", "Re[j_intra_plus_anom_ortho]", "Im[j_intra_plus_anom_ortho]", "I_intra_plus_anom_ortho")
freq_output = np.column_stack((freq_output, W.j_anom_ortho_full.real, W.j_anom_ortho_full.imag, W.I_anom_ortho_full, W.j_intra_plus_anom_ortho.real, W.j_intra_plus_anom_ortho.imag, W.I_intra_plus_anom_ortho.real))

elif P.sheet_current:

freq_header =tff_header_format.format('f/f0')
freq_output = (W.freq/P.f).real

for i in range(P.n_sheets):
for j in range(P.n_sheets):
freq_header += (dat_header_format*6).format(f"Re[j_E_dir[{i},{j}]]", f"Im[j_E_dir[{i},{j}]]", \
f"Re[j_ortho[{i},{j}]]", f"Im[j_ortho[{i},{j}]]", f"I_E_dir[{i},{j}]", f"I_ortho[{i},{j}]")
freq_output = np.column_stack((freq_output, W.j_E_dir[:, i, j].real, W.j_E_dir[:, i, j].imag \
,W.j_ortho[:, i, j].real, W.j_ortho[:, i, j].imag, W.I_E_dir[:, i, j].real, W.I_ortho[:, i, j].real) )

freq_header += (dat_header_format*6).format("Re[j_E_dir]", "Im[j_E_dir]", \
"Re[j_ortho]", "Im[j_ortho]", "I_E_dir", "I_ortho")
freq_output = np.column_stack((freq_output, W.j_E_dir_full.real, W.j_E_dir_full.imag \
,W.j_ortho_full.real, W.j_ortho_full.imag, W.I_E_dir_full.real, W.I_ortho_full.real) )

else:
freq_header = (tff_header_format + dat_header_format*6)\
.format("f/f0",
"Re[j_E_dir]", "Im[j_E_dir]", "Re[j_ortho]", "Im[j_ortho]",
"I_E_dir", "I_ortho")
freq_output = np.column_stack([(W.freq/P.f).real,
W.j_E_dir.real, W.j_E_dir.imag, W.j_ortho.real, W.j_ortho.imag,
W.I_E_dir.real, W.I_ortho.real])


# Make the maximum exponent double digits
freq_output[np.abs(freq_output) <= 10e-100] = 0
freq_output[np.abs(freq_output) >= 1e+100] = np.inf

np.savetxt(P.header + 'frequency_data.dat', freq_output, header=freq_header, delimiter=dat_delimiter_format, fmt=dat_precision_format)
if not P.only_save_time_data:
if P.split_current:
freq_header = (tff_header_format + dat_header_format*30)\
.format("f/f0",
"Re[j_E_dir]", "Im[j_E_dir]", "Re[j_ortho]", "Im[j_ortho]",
"I_E_dir", "I_ortho",
"Re[j_intra_E_dir]", "Im[j_intra_E_dir]", "Re[j_intra_ortho]", "Im[j_intra_ortho]",
"I_intra_E_dir", "I_intra_ortho",
"Re[dtP_E_dir]", "Im[dtP_E_dir]", "Re[dtP_ortho]", "Im[dtP_ortho]",
"I_dtP_E_dir", "I_dtP_ortho",
"Re[j_deph_E_dir]", "Im[j_deph_E_dir]", "Re[j_deph_ortho]", "Im[j_deph_ortho]",
"I_deph_E_dir", "I_deph_ortho",
"Re[j_intra_plus_dtP_E_dir]", "Im[j_intra_plus_dtP_E_dir]", "Re[j_intra_plus_dtP_ortho]", "Im[j_intra_plus_dtP_ortho]",
"I_intra_plus_dtP_E_dir", "I_intra_plus_dtP_ortho")

# Current same order as in time output, always real and imaginary part
# next column -> corresponding intensities
freq_output = np.column_stack([(W.freq/P.f).real,
W.j_E_dir.real, W.j_E_dir.imag, W.j_ortho.real, W.j_ortho.imag,
W.I_E_dir.real, W.I_ortho.real,
W.j_intra_E_dir.real, W.j_intra_E_dir.imag, W.j_intra_ortho.real, W.j_intra_ortho.imag,
W.I_intra_E_dir.real, W.I_intra_ortho.real,
W.dtP_E_dir.real, W.dtP_E_dir.imag, W.dtP_ortho.real, W.dtP_ortho.imag,
W.I_dtP_E_dir.real, W.I_dtP_ortho.real,
W.j_deph_E_dir.real, W.j_deph_E_dir.imag, W.j_deph_ortho.real, W.j_deph_ortho.imag,
W.I_deph_E_dir, W.I_deph_ortho,
W.j_intra_plus_dtP_E_dir.real, W.j_intra_plus_dtP_E_dir.imag, W.j_intra_plus_dtP_ortho.real, W.j_intra_plus_dtP_ortho.imag,
W.I_intra_plus_dtP_E_dir.real, W.I_intra_plus_dtP_ortho.real])
if P.save_anom:
for i in range(P.n):
freq_header += (dat_header_format*3).format(f"Re[j_anom_ortho[{i}]]", f"Im[j_anom_ortho[{i}]", \
f"I_anom_ortho[{i}]")
freq_output = np.column_stack((freq_output, W.j_anom_ortho[:, i].real, W.j_anom_ortho[:, i].imag, W.I_anom_ortho[:, i].real) )
freq_header += (dat_header_format*6).format("Re[j_anom_ortho]", "Im[j_anom_ortho]", "I_anom_ortho", "Re[j_intra_plus_anom_ortho]", "Im[j_intra_plus_anom_ortho]", "I_intra_plus_anom_ortho")
freq_output = np.column_stack((freq_output, W.j_anom_ortho_full.real, W.j_anom_ortho_full.imag, W.I_anom_ortho_full, W.j_intra_plus_anom_ortho.real, W.j_intra_plus_anom_ortho.imag, W.I_intra_plus_anom_ortho.real))

elif P.sheet_current:

freq_header =tff_header_format.format('f/f0')
freq_output = (W.freq/P.f).real

for i in range(P.n_sheets):
for j in range(P.n_sheets):
freq_header += (dat_header_format*6).format(f"Re[j_E_dir[{i},{j}]]", f"Im[j_E_dir[{i},{j}]]", \
f"Re[j_ortho[{i},{j}]]", f"Im[j_ortho[{i},{j}]]", f"I_E_dir[{i},{j}]", f"I_ortho[{i},{j}]")
freq_output = np.column_stack((freq_output, W.j_E_dir[:, i, j].real, W.j_E_dir[:, i, j].imag \
,W.j_ortho[:, i, j].real, W.j_ortho[:, i, j].imag, W.I_E_dir[:, i, j].real, W.I_ortho[:, i, j].real) )

freq_header += (dat_header_format*6).format("Re[j_E_dir]", "Im[j_E_dir]", \
"Re[j_ortho]", "Im[j_ortho]", "I_E_dir", "I_ortho")
freq_output = np.column_stack((freq_output, W.j_E_dir_full.real, W.j_E_dir_full.imag \
,W.j_ortho_full.real, W.j_ortho_full.imag, W.I_E_dir_full.real, W.I_ortho_full.real) )

if P.gabor_transformation:
for i in range(np.size(P.gabor_gaussian_center)):
for j in range(np.size(P.gabor_window_width)):
freq_header = (tff_header_format + dat_header_format*6)\
.format("f/f0",
"Re[j_E_dir]", "Im[j_E_dir]", "Re[j_ortho]", "Im[j_ortho]",
"I_E_dir", "I_ortho")
freq_output = np.column_stack([(W.freq/P.f).real,
W.j_E_dir_GT[i][j].real, W.j_E_dir_GT[i][j].imag, W.j_ortho_GT[i][j].real, W.j_ortho_GT[i][j].imag,
W.I_E_dir_GT[i][j].real, W.I_ortho_GT[i][j].real])
# Make the maximum exponent double digits
freq_output[np.abs(freq_output) <= 10e-100] = 0
freq_output[np.abs(freq_output) >= 1e+100] = np.inf

np.savetxt(f"gabor_trafo_center={(P.gabor_gaussian_center[i]*CoFa.au_to_fs):.4f}fs_width={(P.gabor_window_width[j]*CoFa.au_to_fs):.4f}fs_" + P.header\
+ 'frequency_data.dat', freq_output, header=freq_header, delimiter=' '*3, fmt=dat_precision_format)

if P.save_latex_pdf:
if P.parallelize_over_points:
print("WARNING: Parallelization over points causes problems when printing the PDF. Usage of other parallelization methods is recommended.")
write_and_compile_latex_PDF(T, W, P, sys, Mpi)
else:
freq_header = (tff_header_format + dat_header_format*6)\
.format("f/f0",
"Re[j_E_dir]", "Im[j_E_dir]", "Re[j_ortho]", "Im[j_ortho]",
"I_E_dir", "I_ortho")
freq_output = np.column_stack([(W.freq/P.f).real,
W.j_E_dir.real, W.j_E_dir.imag, W.j_ortho.real, W.j_ortho.imag,
W.I_E_dir.real, W.I_ortho.real])


# Make the maximum exponent double digits
freq_output[np.abs(freq_output) <= 10e-100] = 0
freq_output[np.abs(freq_output) >= 1e+100] = np.inf

np.savetxt(P.header + 'frequency_data.dat', freq_output, header=freq_header, delimiter=dat_delimiter_format, fmt=dat_precision_format)

if P.gabor_transformation:
for i in range(np.size(P.gabor_gaussian_center)):
for j in range(np.size(P.gabor_window_width)):
freq_header = (tff_header_format + dat_header_format*6)\
.format("f/f0",
"Re[j_E_dir]", "Im[j_E_dir]", "Re[j_ortho]", "Im[j_ortho]",
"I_E_dir", "I_ortho")
freq_output = np.column_stack([(W.freq/P.f).real,
W.j_E_dir_GT[i][j].real, W.j_E_dir_GT[i][j].imag, W.j_ortho_GT[i][j].real, W.j_ortho_GT[i][j].imag,
W.I_E_dir_GT[i][j].real, W.I_ortho_GT[i][j].real])
# Make the maximum exponent double digits
freq_output[np.abs(freq_output) <= 10e-100] = 0
freq_output[np.abs(freq_output) >= 1e+100] = np.inf

np.savetxt(f"gabor_trafo_center={(P.gabor_gaussian_center[i]*CoFa.au_to_fs):.4f}fs_width={(P.gabor_window_width[j]*CoFa.au_to_fs):.4f}fs_" + P.header\
+ 'frequency_data.dat', freq_output, header=freq_header, delimiter=' '*3, fmt=dat_precision_format)

if P.save_latex_pdf:
if P.parallelize_over_points:
print("WARNING: Parallelization over points causes problems when printing the PDF. Usage of other parallelization methods is recommended.")
write_and_compile_latex_PDF(T, W, P, sys, Mpi)


def write_efield_afield(T, P, W):
Expand Down
6 changes: 5 additions & 1 deletion cued/utility/params_parser.py
View file
Original file line number Diff line number Diff line change
Expand Up @@ -203,7 +203,7 @@ def __optional(self, UP):
if 'gauge' in UP:
self.gauge = UP['gauge']

self.solver = 'nband' # 2 or n band solver
self.solver = '2band' # 2 or n band solver
if 'solver' in UP:
self.solver = UP['solver']

Expand All @@ -223,6 +223,10 @@ def __optional(self, UP):
if 'dm_dynamics_method' in UP:
self.dm_dynamics_method = UP['dm_dynamics_method']

self.only_save_time_data = 'False'
if 'only_save_time_data' in UP:
self.only_save_time_data = UP['only_save_time_data']


if self.dm_dynamics_method in ('sbe', 'semiclassics'):
self.solver_method = 'bdf' # 'adams' non-stiff, 'bdf' stiff, 'rk4' Runge-Kutta 4th order
Expand Down

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