oqp.molden.moldenwriter

Molden compatibility module
writer class

Classes

MoldenWriter

Functions

write_frequency(mol, freqs, modes)

Module Contents

class MoldenWriter(file)

Class to write molecule information in Molden format

Molecular orbitals sequence for various angular momentum:
5D: D 0, D+1, D-1, D+2, D-2
6D: xx, yy, zz, xy, xz, yz

7F: F 0, F+1, F-1, F+2, F-2, F+3, F-3
10F: xxx, yyy, zzz, xyy, xxy, xxz, xzz, yzz, yyz, xyz

9G: G 0, G+1, G-1, G+2, G-2, G+3, G-3, G+4, G-4
15G: xxxx yyyy zzzz xxxy xxxz yyyx yyyz zzzx zzzy,
     xxyy xxzz yyzz xxyz yyxz zzxy

ORDERS

SPH_ORDERS

SHELL_TYPES = 'spdfg'

NORMS

NBFS

SPH_NBFS

write_spherical_markers(basis)

Emit Molden [5D]/[7F]/[9G] markers when the basis is spherical.

file

write_atoms(num_atoms, q_n, xyz, header=True, angstrom=False)

Write atomic coordinates section

write_basis(num_atoms, basis, header=True)

Write GTO basis set section

write_mo(basis, orbitals, energies, occupancies, spin, header=True)

Write molecular orbitals section

write_frequency(mol, freqs, modes)