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小木虫论坛-学术科研互动平台 » 计算模拟区 » 程序语言 » Fortran » 如何欧诺个fortran语言提取出我想要的部分数据
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[求助] 如何欧诺个fortran语言提取出我想要的部分数据

# Mulliken Population for sc 9
#-------------------------------------------------------------------------------
# Spin Up
#-------------------------------------------------------------------------------
16  C     q =  2.02923 [ s:  0.261, s:  0.230, py:  0.563, pz:  0.270, px:  0.083, py:  0.031, pz:  0.212, px:  0.345, d(-2):  0.002, d(-1):  0.008, d( 0):  0.011, d( 1):  0.009, d( 2):  0.003 ]
17  C     q =  1.95556 [ s:  0.277, s:  0.220, py:  0.410, pz:  0.232, px:  0.254, py:  0.058, pz:  0.235, px:  0.224, d(-2):  0.008, d(-1):  0.009, d( 0):  0.010, d( 1):  0.014, d( 2):  0.005 ]
18  C     q =  2.06844 [ s:  0.305, s:  0.207, py:  0.422, pz:  0.354, px:  0.293, py:  0.066, pz:  0.170, px:  0.206, d(-2):  0.007, d(-1):  0.008, d( 0):  0.011, d( 1):  0.014, d( 2):  0.005 ]
19  C     q =  1.95689 [ s:  0.274, s:  0.219, py:  0.388, pz:  0.255, px:  0.244, py:  0.067, pz:  0.224, px:  0.232, d(-2):  0.008, d(-1):  0.015, d( 0):  0.011, d( 1):  0.014, d( 2):  0.005 ]
20  C     q =  2.02917 [ s:  0.287, s:  0.218, py:  0.453, pz:  0.263, px:  0.266, py:  0.058, pz:  0.222, px:  0.219, d(-2):  0.007, d(-1):  0.008, d( 0):  0.010, d( 1):  0.013, d( 2):  0.005 ]
21  C     q =  1.90659 [ s:  0.263, s:  0.222, py:  0.426, pz:  0.293, px:  0.086, py:  0.029, pz:  0.206, px:  0.344, d(-2):  0.002, d(-1):  0.009, d( 0):  0.011, d( 1):  0.009, d( 2):  0.004 ]
22  C     q =  2.08646 [ s:  0.266, s:  0.230, py:  0.585, pz:  0.287, px:  0.095, py:  0.035, pz:  0.211, px:  0.343, d(-2):  0.002, d(-1):  0.008, d( 0):  0.011, d( 1):  0.009, d( 2):  0.004 ]
23  C     q =  1.98157 [ s:  0.287, s:  0.216, py:  0.410, pz:  0.261, px:  0.268, py:  0.056, pz:  0.221, px:  0.216, d(-2):  0.007, d(-1):  0.010, d( 0):  0.010, d( 1):  0.013, d( 2):  0.005 ]
24  C     q =  1.98194 [ s:  0.276, s:  0.221, py:  0.410, pz:  0.255, px:  0.243, py:  0.071, pz:  0.226, px:  0.235, d(-2):  0.007, d(-1):  0.008, d( 0):  0.011, d( 1):  0.014, d( 2):  0.005 ]
25  C     q =  1.93982 [ s:  0.270, s:  0.220, py:  0.374, pz:  0.255, px:  0.248, py:  0.073, pz:  0.220, px:  0.225, d(-2):  0.009, d(-1):  0.016, d( 0):  0.012, d( 1):  0.014, d( 2):  0.006 ]
26  C     q =  2.03609 [ s:  0.291, s:  0.218, py:  0.461, pz:  0.269, px:  0.268, py:  0.057, pz:  0.217, px:  0.214, d(-2):  0.007, d(-1):  0.007, d( 0):  0.009, d( 1):  0.013, d( 2):  0.005 ]
27  C     q =  1.91056 [ s:  0.250, s:  0.227, py:  0.427, pz:  0.278, px:  0.092, py:  0.042, pz:  0.215, px:  0.342, d(-2):  0.002, d(-1):  0.009, d( 0):  0.012, d( 1):  0.009, d( 2):  0.004 ]
28  C     q =  2.07471 [ s:  0.205, s:  0.259, py:  0.675, pz:  0.166, px:  0.127, py: -0.003, pz:  0.301, px:  0.322, d(-2):  0.001, d(-1):  0.003, d( 0):  0.008, d( 1):  0.006, d( 2):  0.003 ]
29  C     q =  1.95790 [ s:  0.251, s:  0.232, py:  0.393, pz:  0.244, px:  0.246, py:  0.073, pz:  0.235, px:  0.229, d(-2):  0.008, d(-1):  0.011, d( 0):  0.013, d( 1):  0.017, d( 2):  0.006 ]
30  C     q =  1.93849 [ s:  0.252, s:  0.231, py:  0.445, pz:  0.138, px:  0.228, py:  0.044, pz:  0.321, px:  0.245, d(-2):  0.006, d(-1):  0.004, d( 0):  0.009, d( 1):  0.013, d( 2):  0.004 ]
31  C     q =  2.18045 [ s:  0.293, s:  0.213, py:  0.469, pz:  0.331, px:  0.459, py:  0.065, pz:  0.202, px:  0.114, d(-2):  0.001, d(-1):  0.012, d( 0):  0.008, d( 1):  0.011, d( 2):  0.001 ]
32  C     q =  1.96698 [ s:  0.254, s:  0.205, py:  0.378, pz:  0.277, px:  0.385, py:  0.089, pz:  0.240, px:  0.090, d(-2):  0.000, d(-1):  0.017, d( 0):  0.009, d( 1):  0.023, d( 2):  0.000 ]
33  C     q =  2.18768 [ s:  0.255, s:  0.216, py:  0.447, pz:  0.308, px:  0.524, py:  0.091, pz:  0.219, px:  0.094, d(-2):  0.000, d(-1):  0.013, d( 0):  0.008, d( 1):  0.013, d( 2):  0.000 ]
34  C     q =  1.96128 [ s:  0.249, s:  0.207, py:  0.380, pz:  0.291, px:  0.378, py:  0.086, pz:  0.232, px:  0.087, d(-2):  0.000, d(-1):  0.018, d( 0):  0.009, d( 1):  0.024, d( 2):  0.000 ]
35  C     q =  2.18760 [ s:  0.255, s:  0.216, py:  0.447, pz:  0.307, px:  0.524, py:  0.091, pz:  0.220, px:  0.094, d(-2):  0.000, d(-1):  0.013, d( 0):  0.008, d( 1):  0.013, d( 2):  0.000 ]
36  C     q =  1.96645 [ s:  0.255, s:  0.205, py:  0.378, pz:  0.277, px:  0.384, py:  0.089, pz:  0.240, px:  0.090, d(-2):  0.000, d(-1):  0.017, d( 0):  0.009, d( 1):  0.023, d( 2):  0.000 ]
37  C     q =  2.18204 [ s:  0.294, s:  0.213, py:  0.469, pz:  0.332, px:  0.461, py:  0.065, pz:  0.202, px:  0.113, d(-2):  0.001, d(-1):  0.011, d( 0):  0.008, d( 1):  0.011, d( 2):  0.001 ]
38  C     q =  2.07324 [ s:  0.205, s:  0.259, py:  0.674, pz:  0.163, px:  0.129, py: -0.003, pz:  0.303, px:  0.320, d(-2):  0.001, d(-1):  0.003, d( 0):  0.008, d( 1):  0.006, d( 2):  0.003 ]
39  C     q =  1.95743 [ s:  0.251, s:  0.232, py:  0.393, pz:  0.244, px:  0.245, py:  0.073, pz:  0.235, px:  0.229, d(-2):  0.008, d(-1):  0.011, d( 0):  0.013, d( 1):  0.017, d( 2):  0.006 ]
40  C     q =  1.93834 [ s:  0.252, s:  0.231, py:  0.445, pz:  0.138, px:  0.227, py:  0.044, pz:  0.320, px:  0.245, d(-2):  0.006, d(-1):  0.004, d( 0):  0.009, d( 1):  0.013, d( 2):  0.004 ]
41  C     q =  1.94040 [ s:  0.271, s:  0.220, py:  0.374, pz:  0.255, px:  0.248, py:  0.072, pz:  0.220, px:  0.225, d(-2):  0.009, d(-1):  0.015, d( 0):  0.012, d( 1):  0.014, d( 2):  0.006 ]
42  C     q =  2.03582 [ s:  0.291, s:  0.218, py:  0.461, pz:  0.269, px:  0.269, py:  0.057, pz:  0.216, px:  0.214, d(-2):  0.007, d(-1):  0.007, d( 0):  0.009, d( 1):  0.013, d( 2):  0.005 ]
43  C     q =  1.91058 [ s:  0.250, s:  0.227, py:  0.427, pz:  0.278, px:  0.093, py:  0.042, pz:  0.215, px:  0.342, d(-2):  0.002, d(-1):  0.009, d( 0):  0.012, d( 1):  0.009, d( 2):  0.004 ]
44  C     q =  2.08279 [ s:  0.266, s:  0.230, py:  0.582, pz:  0.286, px:  0.095, py:  0.035, pz:  0.211, px:  0.343, d(-2):  0.002, d(-1):  0.008, d( 0):  0.011, d( 1):  0.009, d( 2):  0.004 ]
45  C     q =  1.98296 [ s:  0.288, s:  0.216, py:  0.411, pz:  0.262, px:  0.267, py:  0.056, pz:  0.222, px:  0.217, d(-2):  0.007, d(-1):  0.010, d( 0):  0.011, d( 1):  0.013, d( 2):  0.005 ]
46  C     q =  1.98275 [ s:  0.276, s:  0.221, py:  0.410, pz:  0.255, px:  0.242, py:  0.071, pz:  0.227, px:  0.235, d(-2):  0.007, d(-1):  0.008, d( 0):  0.011, d( 1):  0.014, d( 2):  0.005 ]
47  C     q =  1.93790 [ s:  0.269, s:  0.221, py:  0.389, pz:  0.239, px:  0.230, py:  0.067, pz:  0.230, px:  0.239, d(-2):  0.008, d(-1):  0.015, d( 0):  0.011, d( 1):  0.014, d( 2):  0.005 ]
48  C     q =  2.08124 [ s:  0.311, s:  0.206, py:  0.455, pz:  0.329, px:  0.301, py:  0.057, pz:  0.182, px:  0.196, d(-2):  0.007, d(-1):  0.008, d( 0):  0.011, d( 1):  0.013, d( 2):  0.005 ]
49  C     q =  1.91525 [ s:  0.274, s:  0.217, py:  0.429, pz:  0.315, px:  0.086, py:  0.027, pz:  0.188, px:  0.344, d(-2):  0.002, d(-1):  0.009, d( 0):  0.011, d( 1):  0.009, d( 2):  0.004 ]
50  H     q =  0.57634 [ s:  0.374, s:  0.170, py:  0.010, pz:  0.006, px:  0.016 ]
51  H     q =  0.58391 [ s:  0.380, s:  0.175, py:  0.008, pz:  0.006, px:  0.016 ]
52  H     q =  0.57764 [ s:  0.371, s:  0.174, py:  0.011, pz:  0.006, px:  0.016 ]
53  H     q =  0.58147 [ s:  0.376, s:  0.175, py:  0.008, pz:  0.006, px:  0.016 ]
54  H     q =  0.57711 [ s:  0.366, s:  0.174, py:  0.012, pz:  0.008, px:  0.017 ]
55  H     q =  0.57797 [ s:  0.367, s:  0.180, py:  0.008, pz:  0.014, px:  0.008 ]
56  H     q =  0.59305 [ s:  0.385, s:  0.163, py:  0.014, pz:  0.018, px:  0.014 ]
57  H     q =  0.57789 [ s:  0.367, s:  0.180, py:  0.008, pz:  0.014, px:  0.008 ]
58  H     q =  0.59240 [ s:  0.385, s:  0.163, py:  0.014, pz:  0.018, px:  0.013 ]
59  H     q =  0.57686 [ s:  0.366, s:  0.174, py:  0.012, pz:  0.008, px:  0.017 ]
60  H     q =  0.58160 [ s:  0.376, s:  0.175, py:  0.008, pz:  0.006, px:  0.016 ]
61  H     q =  0.57739 [ s:  0.371, s:  0.174, py:  0.011, pz:  0.006, px:  0.016 ]
62  H     q =  0.58309 [ s:  0.379, s:  0.175, py:  0.008, pz:  0.006, px:  0.016 ]
#-------------------------------------------------------------------------------
# Total Charge (Spin Up) =   75.88135
#-------------------------------------------------------------------------------
# Spin Down
#-------------------------------------------------------------------------------
16  C     q =  1.79300 [ s:  0.256, s:  0.224, py:  0.361, pz:  0.261, px:  0.077, py:  0.023, pz:  0.214, px:  0.343, d(-2):  0.002, d(-1):  0.008, d( 0):  0.011, d( 1):  0.009, d( 2):  0.004 ]
17  C     q =  1.97528 [ s:  0.271, s:  0.224, py:  0.436, pz:  0.217, px:  0.250, py:  0.060, pz:  0.246, px:  0.227, d(-2):  0.007, d(-1):  0.007, d( 0):  0.010, d( 1):  0.013, d( 2):  0.005 ]
18  C     q =  2.01422 [ s:  0.297, s:  0.208, py:  0.395, pz:  0.323, px:  0.282, py:  0.067, pz:  0.183, px:  0.209, d(-2):  0.008, d(-1):  0.012, d( 0):  0.011, d( 1):  0.014, d( 2):  0.005 ]
19  C     q =  1.99778 [ s:  0.273, s:  0.224, py:  0.420, pz:  0.258, px:  0.245, py:  0.072, pz:  0.228, px:  0.235, d(-2):  0.007, d(-1):  0.005, d( 0):  0.011, d( 1):  0.014, d( 2):  0.005 ]
20  C     q =  1.96625 [ s:  0.287, s:  0.215, py:  0.400, pz:  0.261, px:  0.265, py:  0.055, pz:  0.221, px:  0.217, d(-2):  0.008, d(-1):  0.009, d( 0):  0.010, d( 1):  0.013, d( 2):  0.005 ]
21  C     q =  1.98631 [ s:  0.263, s:  0.225, py:  0.496, pz:  0.295, px:  0.087, py:  0.032, pz:  0.207, px:  0.346, d(-2):  0.002, d(-1):  0.008, d( 0):  0.011, d( 1):  0.009, d( 2):  0.004 ]
22  C     q =  1.78431 [ s:  0.264, s:  0.220, py:  0.327, pz:  0.283, px:  0.090, py:  0.020, pz:  0.206, px:  0.338, d(-2):  0.002, d(-1):  0.009, d( 0):  0.011, d( 1):  0.009, d( 2):  0.004 ]
23  C     q =  2.01879 [ s:  0.287, s:  0.218, py:  0.442, pz:  0.263, px:  0.269, py:  0.057, pz:  0.223, px:  0.217, d(-2):  0.007, d(-1):  0.007, d( 0):  0.010, d( 1):  0.013, d( 2):  0.005 ]
24  C     q =  1.96087 [ s:  0.276, s:  0.220, py:  0.392, pz:  0.254, px:  0.242, py:  0.069, pz:  0.226, px:  0.234, d(-2):  0.008, d(-1):  0.010, d( 0):  0.011, d( 1):  0.014, d( 2):  0.005 ]
25  C     q =  1.99538 [ s:  0.270, s:  0.227, py:  0.417, pz:  0.259, px:  0.249, py:  0.077, pz:  0.227, px:  0.228, d(-2):  0.007, d(-1):  0.003, d( 0):  0.012, d( 1):  0.014, d( 2):  0.006 ]
26  C     q =  1.96470 [ s:  0.290, s:  0.215, py:  0.409, pz:  0.267, px:  0.265, py:  0.050, pz:  0.213, px:  0.213, d(-2):  0.008, d(-1):  0.008, d( 0):  0.010, d( 1):  0.013, d( 2):  0.005 ]
27  C     q =  1.94445 [ s:  0.250, s:  0.228, py:  0.459, pz:  0.279, px:  0.093, py:  0.043, pz:  0.215, px:  0.342, d(-2):  0.002, d(-1):  0.008, d( 0):  0.012, d( 1):  0.009, d( 2):  0.004 ]
28  C     q =  1.63374 [ s:  0.197, s:  0.248, py:  0.279, pz:  0.156, px:  0.118, py:  0.004, pz:  0.293, px:  0.316, d(-2):  0.001, d(-1):  0.004, d( 0):  0.008, d( 1):  0.006, d( 2):  0.003 ]
29  C     q =  2.01354 [ s:  0.252, s:  0.236, py:  0.437, pz:  0.250, px:  0.247, py:  0.078, pz:  0.236, px:  0.232, d(-2):  0.007, d(-1):  0.009, d( 0):  0.011, d( 1):  0.014, d( 2):  0.005 ]
30  C     q =  1.90282 [ s:  0.250, s:  0.228, py:  0.427, pz:  0.136, px:  0.225, py:  0.043, pz:  0.319, px:  0.238, d(-2):  0.007, d(-1):  0.005, d( 0):  0.008, d( 1):  0.012, d( 2):  0.004 ]
31  C     q =  1.84518 [ s:  0.285, s:  0.204, py:  0.401, pz:  0.316, px:  0.255, py:  0.056, pz:  0.201, px:  0.089, d(-2):  0.001, d(-1):  0.014, d( 0):  0.008, d( 1):  0.012, d( 2):  0.001 ]
32  C     q =  2.05550 [ s:  0.260, s:  0.211, py:  0.420, pz:  0.292, px:  0.424, py:  0.094, pz:  0.235, px:  0.094, d(-2):  0.000, d(-1):  0.012, d( 0):  0.008, d( 1):  0.006, d( 2):  0.000 ]
33  C     q =  1.82866 [ s:  0.250, s:  0.206, py:  0.376, pz:  0.297, px:  0.296, py:  0.078, pz:  0.221, px:  0.068, d(-2):  0.000, d(-1):  0.015, d( 0):  0.009, d( 1):  0.014, d( 2):  0.000 ]
34  C     q =  2.06048 [ s:  0.254, s:  0.213, py:  0.423, pz:  0.309, px:  0.422, py:  0.092, pz:  0.227, px:  0.093, d(-2):  0.000, d(-1):  0.013, d( 0):  0.008, d( 1):  0.006, d( 2):  0.000 ]
35  C     q =  1.82850 [ s:  0.250, s:  0.206, py:  0.376, pz:  0.296, px:  0.296, py:  0.078, pz:  0.221, px:  0.068, d(-2):  0.000, d(-1):  0.015, d( 0):  0.009, d( 1):  0.014, d( 2):  0.000 ]
36  C     q =  2.05528 [ s:  0.260, s:  0.211, py:  0.420, pz:  0.293, px:  0.423, py:  0.094, pz:  0.235, px:  0.094, d(-2):  0.000, d(-1):  0.012, d( 0):  0.008, d( 1):  0.006, d( 2):  0.000 ]
37  C     q =  1.84503 [ s:  0.286, s:  0.204, py:  0.401, pz:  0.316, px:  0.256, py:  0.056, pz:  0.201, px:  0.088, d(-2):  0.001, d(-1):  0.014, d( 0):  0.008, d( 1):  0.012, d( 2):  0.001 ]
38  C     q =  1.63432 [ s:  0.197, s:  0.248, py:  0.280, pz:  0.153, px:  0.120, py:  0.004, pz:  0.294, px:  0.314, d(-2):  0.001, d(-1):  0.004, d( 0):  0.008, d( 1):  0.006, d( 2):  0.003 ]
39  C     q =  2.01325 [ s:  0.252, s:  0.236, py:  0.437, pz:  0.250, px:  0.247, py:  0.078, pz:  0.236, px:  0.232, d(-2):  0.007, d(-1):  0.009, d( 0):  0.011, d( 1):  0.014, d( 2):  0.005 ]
40  C     q =  1.90274 [ s:  0.250, s:  0.228, py:  0.427, pz:  0.137, px:  0.224, py:  0.043, pz:  0.319, px:  0.239, d(-2):  0.007, d(-1):  0.005, d( 0):  0.008, d( 1):  0.012, d( 2):  0.004 ]
41  C     q =  1.99573 [ s:  0.270, s:  0.227, py:  0.417, pz:  0.259, px:  0.249, py:  0.077, pz:  0.227, px:  0.228, d(-2):  0.007, d(-1):  0.003, d( 0):  0.012, d( 1):  0.014, d( 2):  0.006 ]
42  C     q =  1.96409 [ s:  0.291, s:  0.214, py:  0.408, pz:  0.266, px:  0.266, py:  0.050, pz:  0.212, px:  0.212, d(-2):  0.008, d(-1):  0.008, d( 0):  0.010, d( 1):  0.013, d( 2):  0.005 ]
43  C     q =  1.94475 [ s:  0.250, s:  0.228, py:  0.460, pz:  0.279, px:  0.093, py:  0.043, pz:  0.215, px:  0.342, d(-2):  0.002, d(-1):  0.008, d( 0):  0.012, d( 1):  0.009, d( 2):  0.004 ]
44  C     q =  1.78463 [ s:  0.264, s:  0.220, py:  0.328, pz:  0.282, px:  0.090, py:  0.020, pz:  0.206, px:  0.338, d(-2):  0.002, d(-1):  0.009, d( 0):  0.011, d( 1):  0.009, d( 2):  0.004 ]
45  C     q =  2.02008 [ s:  0.288, s:  0.218, py:  0.443, pz:  0.263, px:  0.268, py:  0.057, pz:  0.223, px:  0.217, d(-2):  0.007, d(-1):  0.007, d( 0):  0.010, d( 1):  0.013, d( 2):  0.005 ]
46  C     q =  1.96096 [ s:  0.276, s:  0.220, py:  0.392, pz:  0.253, px:  0.241, py:  0.069, pz:  0.226, px:  0.235, d(-2):  0.008, d(-1):  0.010, d( 0):  0.011, d( 1):  0.014, d( 2):  0.005 ]
47  C     q =  1.96824 [ s:  0.266, s:  0.227, py:  0.419, pz:  0.232, px:  0.228, py:  0.072, pz:  0.240, px:  0.243, d(-2):  0.007, d(-1):  0.005, d( 0):  0.011, d( 1):  0.014, d( 2):  0.005 ]
48  C     q =  2.00887 [ s:  0.307, s:  0.205, py:  0.401, pz:  0.316, px:  0.296, py:  0.055, pz:  0.188, px:  0.197, d(-2):  0.008, d(-1):  0.009, d( 0):  0.011, d( 1):  0.013, d( 2):  0.005 ]
49  C     q =  1.97920 [ s:  0.262, s:  0.226, py:  0.498, pz:  0.295, px:  0.080, py:  0.030, pz:  0.203, px:  0.351, d(-2):  0.002, d(-1):  0.008, d( 0):  0.011, d( 1):  0.009, d( 2):  0.004 ]
50  H     q =  0.58204 [ s:  0.382, s:  0.172, py:  0.007, pz:  0.006, px:  0.016 ]
51  H     q =  0.58222 [ s:  0.377, s:  0.174, py:  0.009, pz:  0.006, px:  0.016 ]
52  H     q =  0.58485 [ s:  0.381, s:  0.176, py:  0.006, pz:  0.006, px:  0.016 ]
53  H     q =  0.57956 [ s:  0.374, s:  0.175, py:  0.009, pz:  0.006, px:  0.016 ]
54  H     q =  0.58321 [ s:  0.377, s:  0.176, py:  0.005, pz:  0.008, px:  0.017 ]
55  H     q =  0.57881 [ s:  0.368, s:  0.180, py:  0.008, pz:  0.014, px:  0.008 ]
56  H     q =  0.59756 [ s:  0.399, s:  0.165, py:  0.005, pz:  0.017, px:  0.012 ]
57  H     q =  0.57871 [ s:  0.368, s:  0.180, py:  0.008, pz:  0.014, px:  0.008 ]
58  H     q =  0.59702 [ s:  0.398, s:  0.165, py:  0.005, pz:  0.017, px:  0.012 ]
59  H     q =  0.58299 [ s:  0.377, s:  0.176, py:  0.005, pz:  0.008, px:  0.017 ]
60  H     q =  0.57970 [ s:  0.374, s:  0.175, py:  0.009, pz:  0.006, px:  0.016 ]
61  H     q =  0.58452 [ s:  0.380, s:  0.176, py:  0.006, pz:  0.006, px:  0.016 ]
62  H     q =  0.58144 [ s:  0.376, s:  0.174, py:  0.009, pz:  0.006, px:  0.016 ]
#-------------------------------------------------------------------------------
# Total Charge (Spin Down) =   73.23956
#-------------------------------------------------------------------------------
# -----------------------------------------------------------------------------
# Transmission Spectrum
# -----------------------------------------------------------------------------
# Energy (eV)   Spin-Up Coefficient   Spin-Down Coefficient
        -2.00                0.2177                  0.1988
        -1.98                0.3555                  0.3347
        -1.96                0.5474                  0.5324
        -1.94                0.7650                  0.7646
        -1.92                0.9327                  0.9405
这是atk运行完之后的run文件的一部分，我想分别提取出Spin Up 下面的62个原子的q值和Spin Down 下面的62个原子的q值，望高人指点用fortran语言如何操作。本人刚学Fortran，在网上搜了很多资料，还是没搞好。
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1楼 2012-09-27 12:23:32
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mxzhai

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送鲜花一朵
引用回帖:
6楼: Originally posted by snoopyzhao at 2012-09-28 13:31:13
你把上面的程序改一下就好了啊，提取那块儿是一样的……

把上面抓出来的数写到数组里，最后再输出就好了……...

谢谢你，明白了。
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7楼2012-09-28 13:47:46
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chembetsey

木虫 (小有名气)

【答案】应助回帖

感谢参与，应助指数 +1
若是出于学习Fortran的目的，可以用Fortran做。否则，真的没有必要。
复杂点的处理用bash脚本很方便，像这么简单的数据处理，只需要一个支持列编辑或正则替换的文本编辑器就能完成，用word或excel一样可以。
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2楼2012-09-27 21:12:51
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snoopyzhao

至尊木虫 (职业作家)

【答案】应助回帖

感谢参与，应助指数 +1
xzhdty: 谢谢 2012-09-27 22:38:50
你这里只有47个q啊……
CODE:
program test
implicit none
character (len = 256) :: line
real :: q
integer :: is, ie
open(unit = 20, file = 'atk.txt', status = 'old')

do
   read(20, '(a)') line
   if (index(line, '# Spin Down') /= 0) then
      read(20, '(a)') line
      do
         read(20, '(a)') line
         if (index(line, '#-----------------------') /= 0) exit
         is = index(line, 'q =  ') + 5
         ie = index(line, '[') - 1
         read(line(is:ie), '(f7.5)') q
         write(*,'(f7.5)') q
      end do
      exit
    end if
end do

end program test
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3楼2012-09-27 21:40:19
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mxzhai

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3楼: Originally posted by snoopyzhao at 2012-09-27 21:40:19
你这里只有47个q啊……


program test
implicit none
character (len = 256) :: line
real :: q
integer :: is, ie
open(unit = 20, file = 'atk.txt', status = 'old')

do
   read(20, '(a)') line
...

谢谢啊！那现在，我想把Spin Up和Spin Down的电荷数q写在一个文件里，一列为Spin Up的数据，另一列为Spin Down的数据，该怎么做呢？
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4楼2012-09-28 10:09:02
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