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Solve put_pseudo_in_ezfio when len(v_kl) is not equal for all the atom

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This commit is contained in:
Thomas Applencourt 2015-04-29 14:34:14 +02:00
parent 1938425cfe
commit 3badfe5a7f
1 changed files with 46 additions and 8 deletions
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54
scripts/pseudo/put_pseudo_in_ezfio.py
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@ -176,6 +176,36 @@ def get_zeff_alpha_beta(str_ele):
return [z_eff, alpha, beta] return [z_eff, alpha, beta]
def add_zero(array, size, type):
for add in xrange(len(array), size):
array.append([type(0)])
return array
def make_it_square(matrix, dim, type=float):
"""
matix the matrix to squate
dim array [lmax, kmax]
type the null value you want
[[[28.59107316], [19.37583724]], [[50.25646328]]]
=>
[[[28.59107316], [19.37583724]], [[50.25646328], [0.0]]]
"""
lmax = dim[0]
kmax = dim[1]
for l_list in matrix:
l_list = add_zero(l_list, lmax, type)
for k_list in list_:
k_list = add_zero(k_list, kmax, type)
return matrix
if __name__ == "__main__": if __name__ == "__main__":
arguments = docopt(__doc__) arguments = docopt(__doc__)
# ___ # ___
@ -270,18 +300,19 @@ if __name__ == "__main__":
ezfio.electrons_elec_alpha_num = alpha_tot ezfio.electrons_elec_alpha_num = alpha_tot
ezfio.electrons_elec_beta_num = beta_tot ezfio.electrons_elec_beta_num = beta_tot
# ~#~#~#~#~ #
# L o c a l #
# ~#~#~#~#~ #
ezfio.pseudo_klocmax = len(v_k[0])
# Change all the array 'cause EZFIO # Change all the array 'cause EZFIO
# v_kl (v, l) => v_kl(l,v) # v_kl (v, l) => v_kl(l,v)
# v_kl => zip(*_v_kl) # v_kl => zip(*_v_kl)
# [[7.0, 79.74474797, -49.45159098], [1.0, 5.41040609, -4.60151975]] # [[7.0, 79.74474797, -49.45159098], [1.0, 5.41040609, -4.60151975]]
# [(7.0, 1.0), (79.74474797, 5.41040609), (-49.45159098, -4.60151975)] # [(7.0, 1.0), (79.74474797, 5.41040609), (-49.45159098, -4.60151975)]
# ~#~#~#~#~ #
# L o c a l #
# ~#~#~#~#~ #
klocmax = max([len(i) for i in v_k])
ezfio.pseudo_klocmax = klocmax
ezfio.pseudo_v_k = zip(*v_k) ezfio.pseudo_v_k = zip(*v_k)
ezfio.pseudo_n_k = zip(*n_k) ezfio.pseudo_n_k = zip(*n_k)
ezfio.pseudo_dz_k = zip(*dz_k) ezfio.pseudo_dz_k = zip(*dz_k)
@ -290,8 +321,15 @@ if __name__ == "__main__":
# N o n _ L o c a l # # N o n _ L o c a l #
# ~#~#~#~#~#~#~#~#~ # # ~#~#~#~#~#~#~#~#~ #
ezfio.pseudo_lmaxpo = len(v_kl[0]) lmax = max([len(i) for i in v_kl])
ezfio.pseudo_kmax = len(v_kl[0][0]) kmax = max([len(sublist) for list_ in v_kl for sublist in list_])
ezfio.pseudo_lmaxpo = lmax
ezfio.pseudo_kmax = kmax
v_kl = make_it_square(v_kl, [lmax, kmax])
n_kl = make_it_square(n_kl, [lmax, kmax], int)
dz_kl = make_it_square(dz_kl, [lmax, kmax])
ezfio.pseudo_v_kl = zip(*v_kl) ezfio.pseudo_v_kl = zip(*v_kl)
ezfio.pseudo_n_kl = zip(*n_kl) ezfio.pseudo_n_kl = zip(*n_kl)