From c44a660a97bee1e3f437f1b1ef4f2627e0bc18c2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 24 Jul 2017 16:26:01 +0200 Subject: [PATCH] Fixed pseudo in gamess file --- .../qp_convert_output_to_ezfio.py | 22 +++++++++---------- 1 file changed, 10 insertions(+), 12 deletions(-) diff --git a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py index 2a9bc087..6de221f3 100755 --- a/scripts/ezfio_interface/qp_convert_output_to_ezfio.py +++ b/scripts/ezfio_interface/qp_convert_output_to_ezfio.py @@ -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) # ~#~#~#~#~#~#~#~#~ #