LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-22 12:23:48 +01:00
Code Issues Releases Wiki Activity

Fixed pseudo in gamess file

Browse Source
This commit is contained in:
Anthony Scemama 2017-07-24 16:26:01 +02:00
parent 76f6de92fd
commit c44a660a97
1 changed files with 10 additions and 12 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

22
scripts/ezfio_interface/qp_convert_output_to_ezfio.py
View File

@ -309,16 +309,14 @@ def write_ezfio(res, filename):
array_l_max_block.append(l_max_block)
array_z_remove.append(z_remove)
x = [[ filter(None,coef_n_zeta.split()) for coef_n_zeta in l.split('\n')] \
for l in array_party[1:] ]
# x = []
# for l in array_party[1:]:
# y = []
# for coef_n_zeta in l.split('\n'):
# z = coef_n_zeta.split()
# if z : y.append(z)
# x.append(y)
# matrix.append(x)
x = []
for l in array_party[1:]:
y = []
for coef_n_zeta in l.split('\n'):
z = coef_n_zeta.split()
if z : y.append(z)
x.append(y)
matrix.append(x)
return (matrix, array_l_max_block, array_z_remove)
def get_local_stuff(matrix):
@ -400,8 +398,8 @@ def write_ezfio(res, filename):
klocmax, m_coef, m_n, m_zeta = get_local_stuff(matrix)
ezfio.pseudo_pseudo_klocmax = klocmax
ezfio.pseudo_pseudo_v_k = zip(*m_coef)
ezfio.pseudo_pseudo_n_k = zip(*m_n)
ezfio.pseudo_pseudo_v_k = zip(*m_coef)
ezfio.pseudo_pseudo_n_k = zip(*m_n)
ezfio.pseudo_pseudo_dz_k = zip(*m_zeta)
# ~#~#~#~#~#~#~#~#~ #