3.5.4. horton.io.gaussian – Gaussian LOG and FCHK file fromats

class horton.io.gaussian.FCHKFile(filename, field_labels=None)

Bases: dict

Arguments:

filename

The formatted checkpoint file.

Optional arguments:

field_labels

When provided, only these fields are read from the formatted checkpoint file. (This can save a lot of time.)

__getitem__()

x.__getitem__(y) <==> x[y]

__init__(filename, field_labels=None)

Arguments:

filename

The formatted checkpoint file.

Optional arguments:

field_labels

When provided, only these fields are read from the formatted checkpoint file. (This can save a lot of time.)

clear() → None. Remove all items from D.

copy() → a shallow copy of D

fromkeys(S[, v]) → New dict with keys from S and values equal to v.

v defaults to None.

get(k[, d]) → D[k] if k in D, else d. d defaults to None.

has_key(k) → True if D has a key k, else False

items() → list of D’s (key, value) pairs, as 2-tuples

iteritems() → an iterator over the (key, value) items of D

iterkeys() → an iterator over the keys of D

itervalues() → an iterator over the values of D

keys() → list of D’s keys

pop(k[, d]) → v, remove specified key and return the corresponding value.

If key is not found, d is returned if given, otherwise KeyError is raised

popitem() → (k, v), remove and return some (key, value) pair as a

2-tuple; but raise KeyError if D is empty.

setdefault(k[, d]) → D.get(k,d), also set D[k]=d if k not in D

update([E, ]**F) → None. Update D from dict/iterable E and F.

If E present and has a .keys() method, does: for k in E: D[k] = E[k] If E present and lacks .keys() method, does: for (k, v) in E: D[k] = v In either case, this is followed by: for k in F: D[k] = F[k]

values() → list of D’s values

viewitems() → a set-like object providing a view on D’s items

viewkeys() → a set-like object providing a view on D’s keys

viewvalues() → an object providing a view on D’s values

horton.io.gaussian.load_operators_g09(fn, lf)

Loads several two- and four-index operators from a Gaussian log file.

Arugment:

fn

The filename of the Gaussian log file.

lf

A LinalgFactory instance.

The following two-index operators are loaded if present: overlap, kinetic, nuclear attraction. The following four-index operator is loaded if present: electrostatic repulsion. In order to make all these matrices are present in the Gaussian log file, the following commands must be used in the Gaussian input file:

scf(conventional) iop(3/33=5) extralinks=l316 iop(3/27=999)

Returns: A dictionary that may contain the keys: olp, kin, na and/or er.

horton.io.gaussian.load_fchk(filename, lf)

Load from a formatted checkpoint file.

Arguments:

filename

The filename of the Gaussian formatted checkpoint file.

lf

A LinalgFactory instance.

Returns a dictionary with: title, coordinates, numbers, obasis, exp_alpha, permutation, energy, pseudo_numbers, mulliken_charges. The dictionary may also contain: npa_charges, esp_charges, exp_beta, dm_full_mp2, dm_spin_mp2, dm_full_mp3, dm_spin_mp3, dm_full_cc, dm_spin_cc, dm_full_ci, dm_spin_ci, dm_full_scf, dm_spin_scf, polar, dipole_moment, quadrupole_moment.