3.5.4. horton.io.gaussian
– Gaussian LOG and FCHK file fromats¶
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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.)
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__getitem__
()¶ x.__getitem__(y) <==> x[y]
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__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.)
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clear
() → None. Remove all items from D.¶
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copy
() → a shallow copy of D¶
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fromkeys
(S[, v]) → New dict with keys from S and values equal to v.¶ v defaults to None.
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get
(k[, d]) → D[k] if k in D, else d. d defaults to None.¶
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has_key
(k) → True if D has a key k, else False¶
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items
() → list of D's (key, value) pairs, as 2-tuples¶
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iteritems
() → an iterator over the (key, value) items of D¶
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iterkeys
() → an iterator over the keys of D¶
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itervalues
() → an iterator over the values of D¶
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keys
() → list of D's keys¶
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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
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popitem
() → (k, v), remove and return some (key, value) pair as a¶ 2-tuple; but raise KeyError if D is empty.
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setdefault
(k[, d]) → D.get(k,d), also set D[k]=d if k not in D¶
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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]
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values
() → list of D's values¶
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viewitems
() → a set-like object providing a view on D's items¶
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viewkeys
() → a set-like object providing a view on D's keys¶
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viewvalues
() → an object providing a view on D's values¶
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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/orer
.
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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
.