Index

A

alist (Crystal attribute) (Molecule attribute) amass (Atom attribute)

anum (Atom attribute) Atom (built-in class), [1] Atom.Atom() (built-in function), [1] autokpts (Crystal attribute)

B

BlochWavefun (built-in class) BlochWavefun() (BlochWavefun method)

BlochWavefun.BlochWavefun() (built-in function), [1], [2] BlockHam (built-in class) BlockHam() (BlockHam method), [1], [2]

C

Crystal (built-in class), [1] Crystal() (Crystal method)

Crystal.finalize() (built-in function) Crystal.get() (built-in function) Crystal.set() (built-in function)

E

ecut ecutrho (Crystal attribute) (Molecule attribute)

ecutwfc (Crystal attribute) (Molecule attribute)

G

Ggrid() (Molecule method), [1], [2], [3] gkin gkincell gkk gkx

gky gkz gridrho (Crystal attribute) (Molecule attribute) gridwfc (Crystal attribute) (Molecule attribute)

H

Ham (built-in class)

Ham() (Ham method), [1], [2]

I

ic (Atom attribute) idref (Atom attribute) idxnz, [1], [2], [3], [4] iloc (Atom attribute)

ipref (Atom attribute) iscompact, [1] iso (Atom attribute) isref (Atom attribute)

K

kpts (Crystal attribute)

M

Molecule (built-in class), [1], [2] Molecule() (Molecule method)

Molecule.finalize() (built-in function) Molecule.get() (built-in function) Molecule.set() (built-in function)

N

n1, [1], [2], [3] (Crystal attribute) (Molecule attribute) n2, [1], [2], [3] (Crystal attribute) (Molecule attribute) n3, [1], [2], [3] (Crystal attribute) (Molecule attribute) name (Crystal attribute) (Molecule attribute)

natoms (Crystal attribute) (Molecule attribute) ncols, [1] nel (Crystal attribute) (Molecule attribute) ng nkpts nrows, [1] nspin (Crystal attribute) (Molecule attribute)

O

occ, [1] occd (Atom attribute)

occp (Atom attribute) occs (Atom attribute)

R

rho, [1]

S

supercell (Crystal attribute) (Molecule attribute)

symbol (Atom attribute)

T

temperature (Crystal attribute) (Molecule attribute)

trans, [1]

V

venum (Atom attribute) vext (Crystal attribute) (Molecule attribute) vion, [1] vnlmat

vnlmatcell vnlsign vnlsigncell vnp, [1] vol (Crystal attribute) (Molecule attribute) vtot, [1]

W

Wavefun (built-in class) Wavefun() (Wavefun method)

Wavefun.Wavefun() (built-in function), [1], [2], [3] wks (Crystal attribute)

X

xyzlist (Crystal attribute) (Molecule attribute)