proteindf_tools.basis2 module

class proteindf_tools.basis2.Basis2(basis2_path='')

ベースクラス: object

read ProteinDF basis2 file

>>> bs2 = Basis2("data/basis2.sample")
>>> print(bs2.get_basis2())
O-CARBON (621/41) by FS
 3 2 0 0 0 0 0 0 0 0 0
 6
     2.808064e+03  2.017830e-03
     4.211383e+02  1.543320e-02
     9.558662e+01  7.558155e-02
     2.673900e+01  2.478282e-01
     8.432827e+00  4.793725e-01
     2.760582e+00  3.338344e-01
 2
     5.447004e+00 -7.784077e-02
     4.792422e-01  5.689560e-01
 1
     1.461565e-01  1.000000e+00
 4
     1.813085e+01  1.585473e-02
     4.099883e+00  9.568277e-02
     1.185837e+00  3.049119e-01
     3.685974e-01  4.935017e-01
 1
     1.097200e-01  1.000000e+00

A-CARBON (7/2;7/2) by FS
 7 2 0 0 0 0 0 0 0 0 0
 1
     3.467611e+02  1.000000e+00
 1
     7.966888e+01  1.000000e+00
 1
     2.201073e+01  1.000000e+00
 1
     6.473901e+00  1.000000e+00
 1
     2.508147e+00  1.000000e+00
 1
     7.781041e-01  1.000000e+00
 1
     2.288027e-01  1.000000e+00
 1
     2.508147e+00  1.000000e+00
 1
     2.288027e-01  1.000000e+00
A-CARBON (7/2;7/2) by FS
 7 2 0 0 0 0 0 0 0 0 0
 1
     1.160000e+02  1.000000e+00
 1
     2.655629e+01  1.000000e+00
 1
     7.336909e+00  1.000000e+00
 1
     2.157967e+00  1.000000e+00
 1
     8.360489e-01  1.000000e+00
 1
     2.593680e-01  1.000000e+00
 1
     7.626760e-02  1.000000e+00
 1
     8.360489e-01  1.000000e+00
 1
     7.626760e-02  1.000000e+00

get_basis2()

get_basisset(name)

get_basisset_j(name)

get_basisset_xc(name)