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mirror of https://github.com/LCPQ/quantum_package synced 2024-12-25 05:43:47 +01:00
This commit is contained in:
Anthony Scemama 2018-05-15 11:06:16 +02:00
parent 91eb591572
commit 7e0c5b609f
3 changed files with 4 additions and 3 deletions

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@ -1,4 +1,4 @@
#!/usr/bin/env python
#!/usr/bin/env python2
# -*- coding: utf-8 -*-
"""
Usage: qp_create_ninja.py create <config_file> (--development | --production)

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@ -271,7 +271,7 @@ def write_ezfio(res, filename):
#
# INPUT
# {% for lanel,zcore, l_block in l_atom $}
# {% for label,zcore, l_block in l_atom $}
# #local l_block l=0}
# {label} GEN {zcore} {len(l_block)-1 #lmax_block}
# {% for l_param in l_block%}
@ -336,6 +336,7 @@ def write_ezfio(res, filename):
l_max_block = max(len(i) for i in matrix_unlocal_unpad)
k_max = max([len(item) for row in matrix_unlocal_unpad for item in row])
matrix_unlocal_semipaded = [[pad(item, k_max, [0., 2, 0.]) for item in row] for row in matrix_unlocal_unpad]
empty_row = [[0., 2, 0.] for k in range(l_max_block)]

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@ -1,4 +1,4 @@
#!/usr/bin/env python
#!/usr/bin/env python2
# -*- coding: utf-8 -*-
"""
Usage: