mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
Python2
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parent
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#!/usr/bin/env python
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#!/usr/bin/env python2
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# -*- coding: utf-8 -*-
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# -*- coding: utf-8 -*-
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"""
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"""
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Usage: qp_create_ninja.py create <config_file> (--development | --production)
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Usage: qp_create_ninja.py create <config_file> (--development | --production)
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#
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#
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# INPUT
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# INPUT
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# {% for lanel,zcore, l_block in l_atom $}
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# {% for label,zcore, l_block in l_atom $}
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# #local l_block l=0}
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# #local l_block l=0}
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# {label} GEN {zcore} {len(l_block)-1 #lmax_block}
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# {label} GEN {zcore} {len(l_block)-1 #lmax_block}
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# {% for l_param in l_block%}
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# {% for l_param in l_block%}
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@ -336,6 +336,7 @@ def write_ezfio(res, filename):
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l_max_block = max(len(i) for i in matrix_unlocal_unpad)
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l_max_block = max(len(i) for i in matrix_unlocal_unpad)
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k_max = max([len(item) for row in matrix_unlocal_unpad for item in row])
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k_max = max([len(item) for row in matrix_unlocal_unpad for item in row])
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matrix_unlocal_semipaded = [[pad(item, k_max, [0., 2, 0.]) for item in row] for row in matrix_unlocal_unpad]
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matrix_unlocal_semipaded = [[pad(item, k_max, [0., 2, 0.]) for item in row] for row in matrix_unlocal_unpad]
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empty_row = [[0., 2, 0.] for k in range(l_max_block)]
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empty_row = [[0., 2, 0.] for k in range(l_max_block)]
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@ -1,4 +1,4 @@
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#!/usr/bin/env python
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#!/usr/bin/env python2
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# -*- coding: utf-8 -*-
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# -*- coding: utf-8 -*-
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"""
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"""
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Usage:
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Usage:
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