2.5.1. moha.io package

2.5.1.1. Submodules

2.5.1.2. moha.io.iobasis module

moha.io.iobasis.isDigit(x)

moha.io.iobasis.load_nwchem(symbols, coordinates, filename)

read basis set

moha.io.iobasis.shell_expansion(shell)

2.5.1.3. moha.io.iofcidump module

class moha.io.iofcidump.FCIDUMP(pg='c1', n_sites=0, n_elec=0, twos=0, ipg=0, uhf=False, h1e=None, g2e=None, orb_sym=None, const_e=0, mu=0, general=False)

Bases: object

read(filename)

Read FCI options and integrals from FCIDUMP file.

Args:

filename : str

t(s, i, j)

v(sij, skl, i, j, k, l)

write(filename, tol=1e-13)

Write FCI options and integrals to FCIDUMP file.

Args:

filename : str tol : threshold for terms written into file

2.5.1.4. moha.io.iogeometry module

moha.io.iogeometry.load_xyz(filename)

Load a molecular geometry from a .xyz file.

Argument:

filename

The file to load the geometry from

Returns: dictionary with title`, ``coordinates and numbers.

2.5.1.5. moha.io.iomolden module

class moha.io.iomolden.Molden(filename, mol, orbs, wfn)

Bases: object

atom_index_filter()

filte the orbital

dump()

write molden input file

Arguments:

filename

File name of molden input file

data

orbital_index_filter()

filte the orbital

write_GTO(handler)

write_MO(handler)

write_MO_coefficient(handler, i)

write_MO_header(handler, i)

write_atom_orbital_header(handler, basis)

write_atoms(handler)

write_header(handler)

2.5.1.6. moha.io.iosystem module

class moha.io.iosystem.IOSystem

Bases: object

classmethod from_file(geofile, basisfile)

2.5.1.7. moha.io.log module

Screen logging, timing and citation management

The goal of the screen logger is to track the progress of a computation in a convenient human-readable way, possibly highlighting problematic situations. It is not intended as a computer-readable output file that contains all the results of a computation. For that purpose, all useful information is written to a binary checkpoint file or kept in memory as attributes of the HORTON objects.

2.5.1.8. Module contents