当前位置: 首页>>代码示例>>Python>>正文


Python Group.sso2方法代码示例

本文整理汇总了Python中larch.Group.sso2方法的典型用法代码示例。如果您正苦于以下问题:Python Group.sso2方法的具体用法?Python Group.sso2怎么用?Python Group.sso2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.sso2方法的3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 sso2 [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, 'BaZrO3.chik'), _larch=self._larch)

    gds = Group(amp    = Parameter(0.95,    vary=True,  _larch=self._larch),
                enot   = Parameter(1e-7,    vary=True,  _larch=self._larch),
                sso    = Parameter(0.003,   vary=True,  _larch=self._larch),
                czr    = Parameter(0.,      vary=False, _larch=self._larch), _larch=self._larch  )

    if firstshell:
        gds.delr   = Parameter(1e-7,    vary=True,  _larch=self._larch)
        dr1param   = 'delr'
    else:
        gds.alpha  = Parameter(0.00001, vary=True,  _larch=self._larch)
        gds.ssba   = Parameter(0.003,   vary=True,  _larch=self._larch)
        gds.sszr   = Parameter(0.003,   vary=True,  _larch=self._larch)
        gds.eba    = Parameter(1e-7,    vary=True,  _larch=self._larch)
        gds.ezr    = Parameter(1e-7,    vary=True,  _larch=self._larch)
        #gds.eba    = Parameter(expr='enot',          _larch=self._larch)
        #gdsezr    = Parameter(expr='enot',         _larch=self._larch)
        gds.sso2   = Parameter(0.003,   vary=True,  _larch=self._larch)
        dr1param   = 'alpha*reff'

    paths = list()
    paths.append(feffpath(realpath(join(folder, "feff0001.dat")),
                          s02    = 'amp',
                          deltar = dr1param,
                          e0     = 'enot',
                          sigma2 = 'sso',
                          _larch=self._larch))
    if not firstshell:
        paths.append(feffpath(realpath(join(folder, "feff0002.dat")),
                              s02    = 'amp',
                              deltar = 'alpha*reff',
                              e0     = 'enot',
                              sigma2 = 'sso*1.5',
                              _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0003.dat")),
                              s02    = 'amp',
                              deltar = 'alpha*reff',
                              e0     = 'eba',
                              sigma2 = 'ssba',
                              _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0004.dat")),
                              s02    = 'amp',
                              deltar = 'alpha*reff',
                              e0     = 'ezr',
                              sigma2 = 'sszr',
                              third  = 'czr',
                              _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0005.dat")),
                              s02    = 'amp',
                              deltar = 'alpha*reff',
                              e0     = 'enot',
                              sigma2 = 'sso*2',
                              _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0006.dat")),
                              s02    = 'amp',
                              deltar = 'alpha*reff',
                              e0     = '(enot+ezr)/2',
                              sigma2 = 'sszr',
                              third  = 'czr',
                              _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0007.dat")),
                              s02    = 'amp',
                              deltar = 'alpha*reff',
                              e0     = 'enot',
                              sigma2 = 'sso*2',
                              _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0009.dat")),
                              s02    = 'amp',
                              deltar = 'alpha*reff',
                              e0     = '(2*enot+ezr)/3',
                              sigma2 = 'sszr',
                              third  = 'czr',
                              _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0008.dat")),
                              s02    = 'amp',
                              deltar = 'alpha*reff',
                              e0     = 'enot',
                              sigma2 = 'sso*4',
                              _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0011.dat")),
                              s02    = 'amp',
                              deltar = 'alpha*reff',
                              e0     = '(enot+eba)/2',
                              sigma2 = 'ssba+sso',
                              _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0012.dat")),
                              s02    = 'amp',
                              deltar = 'alpha*reff',
                              e0     = 'enot',
#.........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:BaZrO3.py

示例2: do_fit

# 需要导入模块: from larch import Group [as 别名]
# 或者: from larch.Group import sso2 [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, 'NiO.chik'), _larch=self._larch)
    if hasattr(data, 'wavenumber'):
        data.k = data.wavenumber

    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), _larch=self._larch  )

    if firstshell:
        gds.delr   = Parameter(1e-7,   vary=True, _larch=self._larch)
        dr1param   = 'delr'
    else:
        gds.alpha  = Parameter(1e-7,   vary=True, _larch=self._larch)
        gds.ssni   = Parameter(0.003,  vary=True, _larch=self._larch)
        gds.sso2   = Parameter(0.003,  vary=True, _larch=self._larch)
        #gds.sso3   = Parameter(0.003,  vary=True, _larch=self._larch)
        gds.ssni2  = Parameter(0.003,  vary=True, _larch=self._larch)
        #gds.ssni3  = Parameter(0.003,  vary=True, _larch=self._larch)
        #gds.ssni4  = Parameter(0.003,  vary=True, _larch=self._larch)
        dr1param   = 'alpha*reff'

    paths = list() 
    paths.append(feffpath(realpath(join(folder, "feff0001.dat")), # 1st shell O SS
                          s02    = 'amp',
                          e0     = 'enot',
                          sigma2 = 'sso',
                          deltar = dr1param, _larch=self._larch))
    if not firstshell:
        paths.append(feffpath(realpath(join(folder, "feff0002.dat")), # 2nd shell Ni SS
                              s02    = 'amp',
                              e0     = 'enot',
                              sigma2 = 'ssni',
                              deltar = 'alpha*reff', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0003.dat")), # O-O triangle
                              s02    = 'amp',
                              e0     = 'enot',
                              sigma2 = '1.5*sso',
                              deltar = 'alpha*reff', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0004.dat")), # O-Ni triangle
                              s02    = 'amp',
                              e0     = 'enot',
                              sigma2 = 'sso+ssni/2',
                              deltar = 'alpha*reff', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0005.dat")), # 3rd shell O SS
                              s02    = 'amp',
                              e0     = 'enot',
                              sigma2 = 'sso2',
                              deltar = 'alpha*reff', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0006.dat")), # 4th shell Ni SS
                              s02    = 'amp',
                              e0     = 'enot',
                              sigma2 = 'ssni2',
                              deltar = 'alpha*reff', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0007.dat")), # O-O non-forward linear
                              s02    = 'amp',
                              e0     = 'enot',
                              sigma2 = 'sso*2',
                              deltar = 'alpha*reff', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0008.dat")), # O-Ni forward scattering
                              s02    = 'amp',
                              e0     = 'enot',
                              sigma2 = 'ssni2',
                              deltar = 'alpha*reff', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0009.dat")), # O-O forward through absorber
                              s02    = 'amp',
                              e0     = 'enot',
                              sigma2 = 'sso*2',
                              deltar = 'alpha*reff', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0011.dat")), # O-Ni-O double forward
                              s02    = 'amp',
                              e0     = 'enot',
                              sigma2 = 'ssni2',
                              deltar = 'alpha*reff', _larch=self._larch))
        paths.append(feffpath(realpath(join(folder, "feff0010.dat")), # O-O rattle (the order of 10 and 11 is different in Demeter's pathfinder!)
                              s02    = 'amp',
                              e0     = 'enot',
                              sigma2 = 'sso*4',
                              deltar = 'alpha*reff', _larch=self._larch))

    rx  = 4.2
    if firstshell: rx  = 1.95

    trans = feffit_transform(kmin=3, kmax=15.938, kw=(2,1,3), dk=1, window='hanning', rmin=1.0, 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 = 0.6*max(dset.data.chir_mag)
        _newplot(dset.data.r,  dset.data.chir_mag+offset, xmax=8,
              xlabel=r'$R \rm\,(\AA)$', label='data',
#.........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:NiO.py

示例3: do_fit

# 需要导入模块: from larch import Group [as 别名]
# 或者: from larch.Group import sso2 [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


注:本文中的larch.Group.sso2方法示例由纯净天空整理自Github/MSDocs等开源代码及文档管理平台,相关代码片段筛选自各路编程大神贡献的开源项目,源码版权归原作者所有,传播和使用请参考对应项目的License;未经允许,请勿转载。