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--- ase:jacapo:pdos [2019/05/24 16:41] – 作成 kimi
+++ ase:jacapo:pdos [2022/08/23 13:34] (現在) – 外部編集 127.0.0.1
@@ 行 1: / 行 1: @@
 ====== Projected DOS related method ======
+===== Atom-projected DOS =====
+<code>
+get_ados(self, **kwargs)
+attempt at maintaining backward compatibility with get_ados
+returning data
+Now when we call calc.get_ados() it will return settings,  and calc.get_ados(atoms=[],...) should return data
+get_ados_data(self, atoms, orbitals, cutoff, spin)
+get atom projected data
+:Parameters:
+atoms
+list of atom indices (integers)
+orbitals
+list of strings
+['s','p','d'],
+['px','py','pz']
+['d_zz', 'dxx-yy', 'd_xy', 'd_xz', 'd_yz']
+cutoff : string
+cutoff radius you want the results for 'short' or 'infinite'
+spin
+: list of integers
+spin you want the results for [0] or [1] or [0,1] for both
+returns (egrid, ados)
+egrid has the fermi level at 0 eV
+</code>
+<code>
+set_ados(self, energywindow=(-15, 5), energywidth=0.2, npoints=250, cutoff=1.0)
+setup calculation of atom-projected density of states
+:Parameters:
+energywindow : (float, float)
+sets (emin,emax) in eV referenced to the Fermi level
+energywidth : float
+the gaussian used in smearing
+npoints : integer
+the number of points to sample the DOS at
+cutoff : float
+the cutoff radius in angstroms for the integration.
+</code>
+===== Multicentered projected dos =====
+<code>
+get_mdos(self)
+return multicentered projected dos parameters
+get_mdos_data(self, spin=0, cutoffradius='infinite')
+returns data from multicentered projection
+returns (mdos, rotmat)
+the rotation matrices are retrieved from the text file. I am
+not sure what you would do with these, but there was a note
+about them in the old documentation so I put the code to
+retrieve them here. the syntax for the return value is:
+rotmat[atom#][label] returns the rotation matrix for the
+center on the atom# for label. I do not not know what the
+label refers to.
+</code>
+<code>
+set_mdos(self, mcenters=None, energywindow=(-15, 5), energywidth=0.2, numberenergypoints=250, cutoffradius=1.0)
+Setup multicentered projected DOS.
+mcenters
+a list of tuples containing (atom#,l,m,weight)
+(0,0,0,1.0) specifies (atom 0, l=0, m=0, weight=1.0) an s orbital
+on atom 0
+(1,1,1,1.0) specifies (atom 1, l=1, m=1, weight=1.0) a p orbital
+with m = +1 on atom 0
+l=0 s-orbital
+l=1 p-orbital
+l=2 d-orbital
+m in range of ( -l ... 0 ... +l )
+The direction cosines for which the spherical harmonics are
+set up are using the next different atom in the list
+(cyclic) as direction pointer, so the z-direction is chosen
+along the direction to this next atom. At the moment the
+rotation matrices is only given in the text file, you can
+use grep'MUL: Rmatrix' out_o2.txt to get this information.
+adapated from old MultiCenterProjectedDOS.py
+</code>

ase/jacapo/pdos.1558683712.txt.gz · 最終更新: 2022/08/23 13:34 (外部編集)