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Python Group.no2方法代码示例

本文整理汇总了Python中larch.Group.no2方法的典型用法代码示例。如果您正苦于以下问题:Python Group.no2方法的具体用法?Python Group.no2怎么用?Python Group.no2使用的例子?那么恭喜您, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在larch.Group的用法示例。


在下文中一共展示了Group.no2方法的1个代码示例,这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞,您的评价将有助于系统推荐出更棒的Python代码示例。

示例1: do_fit

# 需要导入模块: from larch import Group [as 别名]
# 或者: from larch.Group import no2 [as 别名]
def do_fit(self, which, firstshell=False, fittest='baseline'):

    if which == 'testrun':
        folder = self.testrun
    elif which == 'baseline':
        folder = self.baseline
    else:
        folder = realpath(join(self.folder, fittest, which))
    #endif

    data = read_xdi(join(self.path, 'UO2.chik'), _larch=self._larch)

    gds = Group(amp    = Parameter(1,      vary=True, _larch=self._larch),
                enot   = Parameter(1e-7,   vary=True, _larch=self._larch),
                sso    = Parameter(0.003,  vary=True, _larch=self._larch),
                dro    = Parameter(1e-7,   vary=True, _larch=self._larch), _larch=self._larch  )

    if not firstshell:
        gds.ssu    = Parameter(0.003,  vary=True, _larch=self._larch)
        gds.sso2   = Parameter(0.003,  vary=True, _larch=self._larch)
        gds.dru    = Parameter(1e-7,   vary=True, _larch=self._larch)
        gds.dro2   = Parameter(1e-7,   vary=True, _larch=self._larch)
        gds.nu     = Parameter(12,     vary=True, _larch=self._larch)
        gds.no2    = Parameter(expr='2*nu',       _larch=self._larch)

    paths = list() 
    paths.append(feffpath(realpath(join(folder, "feff0001.dat")), # 1st shell O SS
                          s02    = 'amp',
                          e0     = 'enot',
                          sigma2 = 'sso',
                          deltar = 'dro', _larch=self._larch))

    if not firstshell:
        # paths.append(feffpath(realpath(join(folder, "feff0002.dat")), # triangle in first shell
        #                       s02    = 'amp',
        #                       e0     = 'enot',
        #                       sigma2 = 'sso*(1+sqrt(3))**2',
        #                       deltar = 'dro*(1+sqrt(3))/2', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0003.dat")), # 2nd shell U SS
                              degen  = 1,
                              s02    = 'amp*nu',
                              e0     = 'enot',
                              sigma2 = 'ssu',
                              deltar = 'dru', _larch=self._larch))
        # paths.append(feffpath(realpath(join(folder, "feff0004.dat")), # 1st shell, longer triangle
        #                       s02    = 'amp',
        #                       e0     = 'enot',
        #                       sigma2 = 'sso*(1+sqrt(2/3))**2',
        #                       deltar = '(1+sqrt(2/3))*dro', _larch=self._larch))
        # paths.append(feffpath(realpath(join(folder, "feff0005.dat")), # 1st shell, longer U-O-U triangle
        #                       degen  = 1,
        #                       s02    = 'amp*nu',
        #                       e0     = 'enot',
        #                       sigma2 = 'sso*ssu/2',
        #                       deltar = '(1+sqrt(2/3))*dro', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0006.dat")), # 3rd shell O SS
                              degen  = 1,
                              s02    = 'amp*no2',
                              e0     = 'enot',
                              sigma2 = 'sso2',
                              deltar = 'dro2', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0007.dat")), # 1st shell, non-forward linear through absorber
                              s02    = 'amp',
                              e0     = 'enot',
                              sigma2 = '2*sso2',
                              deltar = '2*dro2', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0008.dat")), # 1st shell forward through absorber
                              s02    = 'amp',
                              e0     = 'enot',
                              sigma2 = '2*sso',
                              deltar = '2*dro', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0009.dat")), # rattle in 1st shell
                              s02    = 'amp',
                              e0     = 'enot',
                              sigma2 = '2*sso',
                              deltar = '2*dro', _larch=self._larch))

    rx  = 4.3
    if firstshell: rx  = 2.5

    trans = feffit_transform(kmin=3, kmax=11, kw=(2,1,3), dk=1, window='hanning', rmin=1.25, rmax=rx, _larch=self._larch)
    dset  = feffit_dataset(data=data, pathlist=paths, transform=trans, _larch=self._larch)
    fit   = feffit(gds, dset, _larch=self._larch)

    if self.doplot:
        offset = max(dset.data.chir_mag)
        _newplot(dset.data.r,  dset.data.chir_mag+offset, xmax=8,
              xlabel=r'$R \rm\,(\AA)$', label='data',
              ylabel=r'$|\chi(R)| \rm\,(\AA^{-3})$',
              title='Fit to '+self.folder, show_legend=True, _larch=self._larch)
        _plot(dset.model.r, dset.model.chir_mag+offset, label='fit', _larch=self._larch)
        _plot(dset.data.r,  dset.data.chir_re, label='data', _larch=self._larch)
        _plot(dset.model.r, dset.model.chir_re, label='fit', _larch=self._larch)
    #end if
    
    if self.verbose:
        print feffit_report(fit, _larch=self._larch)
    #end if

    shells = ''
#.........这里部分代码省略.........
开发者ID:bruceravel,项目名称:SCFtests,代码行数:103,代码来源:UO2.py


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