def vib_problem_parameters():
"""
filename_el, nr_kept, xmin, xmax, xsize, order = vib_problem_parameters()
This is the place to choose the problem parameters of the vibrational
problem.
"""
#Number of vibrational states to be kept when diagonalizing.
nr_kept = 200
#Start of the R grid.
xmin = 0.5
#End of the R grid.
xmax = 18.5
#Approximat number of B-splines.
xsize = 399
#Order of the B-splines.
order = 5
#Name of the file where the electronic couplings are stored.
#--------------------
#Independent problem:
#filename_el = ("el_couplings_lenght_z_m_0_nu_25_mu_15_beta_1_00_" +
# "theta_0_00_m_0_q_3_E_5_00.h5")
#--------------------
#Generate name from info in el_tise_problem_parameters().
m_max, nu_max, mu_max, R_grid, beta, theta = el_tise_problem_parameters()
conf = config.Config(m = m_max, nu = nu_max, mu = mu_max,
R = R_grid[0], beta = beta, theta = theta)
tdse_instance = tdse_electron.TDSE_length_z(conf = conf)
filename, m_list, q_list, e_lim = el_tdse_problem_parameters()
filename_el = name_gen.electronic_eig_couplings_R(tdse_instance,
m_list, q_list, e_lim)
#--------------------
return filename_el, nr_kept, xmin, xmax, xsize, order
def BO_dipole_couplings(self, m_list, q_list, E_lim):
"""
BO_dipole_couplings(m_list, q_list, E_lim)
Parallel program that calculates the dipole couplings for a
z-polarized laser in lenght gauge. An eigenstate basis is used, of
states whose quantum numbers are in <m_list> and <q_list>, that have
energies below <E_lim>. The couplings are stored to an HDF5 file.
Parameters
----------
m_list : list of integers, containing the m values wanted in
the basis.
q_list : list of integers, containing the q values wanted in
the basis.
E_lim : float, the upper limit of the energies wanted in
the basis, for R ~ 2.0.
Notes
-----
I sometimes observe unnatural spikes in the couplings
(as a function of R), which should be removed before the couplings
are used. I don't know why they are there.
Example
-------
>>> filename = "el_states_m_0_nu_70_mu_25_beta_1_00_theta_0_00.h5"
>>> tdse = tdse_electron.TDSE_length_z(filename = filename)
>>> m = [0]
>>> q = [0,1,2,3]
>>> E_lim = 5.0
>>> tdse.BO_dipole_couplings(m, q, E_lim)
"""
#Name of the HDF5 file where the couplings will be saved.
self.coupling_file = name_gen.electronic_eig_couplings_R(self,
m_list, q_list, E_lim)
#Parallel stuff
#--------------
#Get processor 'name'.
my_id = pypar.rank()
#Get total number of processors.
nr_procs = pypar.size()
#Size of eigenstate basis. (Buffer for broadcast.)
basis_size_buffer = r_[0]
#Get number of tasks.
f = tables.openFile(self.eigenstate_file)
try:
R_grid = f.root.R_grid[:]
finally:
f.close()
nr_tasks = len(R_grid)
#Get a list of the indices of this processors share of R_grid.
my_tasks = nice_stuff.distribute_work(nr_procs, nr_tasks, my_id)
#The processors will be writing to the same file.
#In order to avoid problems, the procs will do a relay race of writing to
#file. This is handeled by blocking send() and receive().
#Hopefully there will not be to much waiting.
#ID of the processor that will start writing.
starter = 0
#ID of the processor that will be the last to write.
ender = (nr_tasks - 1) % nr_procs
#Buffer for the baton, i.e. the permission slip for file writing.
baton = r_[0]
#The processor one is to receive the baton from.
receive_from = (my_id - 1) % nr_procs
#The processor one is to send the baton to.
send_to = (my_id + 1) % nr_procs
#-------------------------------
#Initializing the HDF5 file
#--------------------------
if my_id == 0:
#Initialize index list.
index_array = []
#Find the index of the R closest to 2.0.
R_index = argmin(abs(R_grid - 2.0))
#Choose basis functions.
f = tables.openFile(self.eigenstate_file)
try:
for m in m_list:
m_group = name_gen.m_name(m)
for q in q_list:
q_group = name_gen.q_name(q)
for i in range(self.config.nu_max + 1):
if eval("f.root.%s.%s.E[%i,%i]"%(m_group, q_group,
i, R_index)) > E_lim:
break
else:
#Collect indices of the basis functions.
index_array.append(r_[m, q, i])
finally:
f.close()
#Cast index list as an array.
index_array = array(index_array)
#Number of eigenstates in the basis.
basis_size = len(index_array)
print basis_size, "is the basis size"
basis_size_buffer[0] = basis_size
f = tables.openFile(self.coupling_file, 'w')
try:
f.createArray("/", "R_grid", R_grid)
#Saving the index array.
f.createArray("/", "index_array", index_array)
#Initializing the arrays for the couplings and energies.
f.createCArray('/', 'E',
tables.atom.FloatAtom(),
(basis_size, nr_tasks),
chunkshape=(basis_size, 1))
f.createCArray('/', 'couplings',
tables.atom.ComplexAtom(16),
(basis_size, basis_size, nr_tasks),
chunkshape=(basis_size, basis_size, 1))
finally:
f.close()
#Save config instance.
self.config.save_config(self.coupling_file)
#----------------------------------
#Calculating the dipole couplings
#--------------------------------
#Broadcasting the basis size from processor 0.
pypar.broadcast(basis_size_buffer, 0)
#Initializing the index array.
if my_id != 0:
index_array = zeros([basis_size_buffer[0], 3], dtype=int)
#Broadcasting the index array from proc. 0.
pypar.broadcast(index_array, 0)
#Looping over the tasks of this processor.
for i in my_tasks:
#Calculate the dipole couplings for one value of R.
couplings, E = self.calculate_dipole_eig_R(index_array, R_grid[i])
#First file write. (Send, but not receive baton.)
if starter == my_id:
#Write to file.
self.save_dipole_eig_R(couplings, E, R_grid[i])
#Avoiding this statement 2nd time around.
starter = -1
#Sending the baton to the next writer.
pypar.send(baton, send_to, use_buffer = True)
#Last file write. (Receive, but not send baton.)
elif i == my_tasks[-1] and ender == my_id :
#Receiving the baton from the previous writer.
pypar.receive(receive_from, buffer = baton)
#Write to file.
self.save_dipole_eig_R(couplings, E, R_grid[i])
#The rest of the file writes.
else:
#Receiving the baton from the previous writer.
pypar.receive(receive_from, buffer = baton)
#Write to file.
self.save_dipole_eig_R(couplings, E, R_grid[i])
#Sending the baton to the next writer.
pypar.send(baton, send_to, use_buffer = True)
#Showing the progress of the work.
if my_id == 0:
nice_stuff.status_bar("Electronic dipole couplings:",
i, len(my_tasks))
#----------------------------
#Letting everyone catch up.
pypar.barrier()