symbols=structure.get_atomic_types(), scaled_positions=structure.get_scaled_positions(), cell=structure.get_cell().T, ) phonon = Phonopy( bulk, structure.get_super_cell_phonon(), primitive_matrix=structure.get_primitive_matrix(), is_auto_displacements=False, )# Non Analytical Corrections (NAC)...
atoms = Atoms('P8',scaled_positions=pos, cell=cell) atoms=atoms.repeat([self.latx,self.laty,self.latz]) atoms.set_pbc([self.xp,self.yp,self.zp])returnatoms 开发者ID:vanceeasleaf,项目名称:aces,代码行数:29,代码来源:P_nacl.py 示例2: read_xdatcar ▲点赞 6▼ # 需要导入模块: from ...
Learn how to configure settings that InDesign uses to create documents and objects. Examples of preference settings are panel positions, measurement options, and display options for graphics and typography.
Pops a location and a value from the stack and puts the specified value in the specified address in the Control Value Table. This instruction assumes the value is expressed in font design units and not pixels. The value is scaled before being written to the table.Read Control Value Table...
P map- isotropic component map of the diffusion tensor; FA map- Fractional Anisotropy map of the diffusion tensor; FSL- FMRIB Software Library; FLIRT- FSL Linear Image Registration Tool; SCG- Scaled Conjugate Gradient; IBSR- Internet Brain Segmentation Repository; NA- Not Applicable; NM- Not Men...
Scaled subprofile modeling (SSM), a method based on principal component analysis (PCA), is a multivariate strategy designed to identify significant spatial covariance patterns of variance from a combined sample of patient and control scans (Ma et al., 2007; Habeck et al., 2008; Eidelberg, ...
_old_focus = a # get our viewport information, scaled as appropriate w = int(self.view_w) h = int(self.view_h) w2, h2 = w//2, h//2 if self.px_width <= w: # this branch for centered view and no view jump when # crossing the center; both when world width <= view width...
Learn ลงชื่อเข้าใช้ การพัฒนาแอป Windows สำรวจ การพัฒนา แพลตฟอร์ม การแก้ไขปัญหา ...
spos = atoms.get_scaled_positions() symbols = atoms.get_chemical_symbols()#...initialize and remake self.specorderself.specorder = []forsinsymbols:ifsnotinself.specorder: self.specorder.append(s)#...first, initialize atoms arrayself.atoms = []#...append each atom from ASE-Atomsforia,...
tags =Noneatoms = Atoms(scaled_positions=vars['DynamicAtomPositions'][-1], symbols=[(a + b).strip()fora, binvars['DynamicAtomSpecies'][:]], cell=cell, magmoms=magmoms, tags=tags, pbc=True)try: energy = vars['TotalEnergy'][-1] ...