Environment and execution¶
Source access and public downloads
Repository paths identify files in the licensed engine source; they are not public downloads. For freely downloadable .oqp inputs and results, see Worked Examples.
Source: gateway project 17, engine 1.3.1, commit 05361a3cc99fbad3da557084e41e21e690e5a27e. This parser reference is pinned to source version 1.3.1; it does not expand the capabilities of an installed 1.3.0 engine.
Use pcm(...), symmetry(...) and appropriate generic exact calls. omp_threads is a global; --omp is a CLI option. CLI --omp precedes input.omp_threads, then OMP_NUM_THREADS and the built-in default. D4 schema entries describe existing input parsing only, not qualification of a new dispersion implementation.
Execution and environment controls¶
hf/sto-3g omp_threads=2
geom="H 0 0 0\nH 0 0 0.74"
| Canonical control | Meaning and constraint |
|---|---|
omp_threads=2 |
Requested OpenMP worker count. CLI --omp takes precedence, followed by input, OMP_NUM_THREADS, then runtime default. |
ispher=True |
Spherical-basis global; preserve the convention when comparing calculations. |
pcm(...) |
Keyword-only exact call; use keys in the schema table below, not a legacy section header. |
symmetry(...) |
Keyword-only symmetry settings; availability of symmetry reduction depends on the calculation. |
External OMP/BLAS runtime variables are distinct from .oqp keywords; do not
remove them based on this input inventory. Input thread selection is not a
licence boundary. This source inventory does not change distribution terms.
D4 parser entries below do not qualify a new dispersion product or validate
third-party licensing. Check the installed engine and Studio versions before using a feature.
Exact-source keyword appendix¶
Scientific references¶
PCM/ddX; D4 dispersion; Libraries.
Source chain: canonical lowering (pyoqp/oqp/utils/oqp_input.py) → schema conversion (pyoqp/oqp/utils/input_parser.py) → calculation validation (pyoqp/oqp/utils/input_checker.py) → consumer entry point (pyoqp/oqp/molecule/oqpdata.py). Consumer source paths locate the relevant subsystem; they do not prove every listed key is read or executed.
pcm¶
Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.
| Raw section.key | Canonical spelling / ownership | Converter | Raw schema default |
|---|---|---|---|
pcm.enabled |
pcm(enabled=VALUE) |
bool |
False |
pcm.backend |
pcm(backend=VALUE) |
string |
ddx |
pcm.mode |
pcm(mode=VALUE) |
string |
reference_scf |
pcm.model |
pcm(model=VALUE) |
string |
ddpcm |
pcm.solvent |
pcm(solvent=VALUE) |
string |
water |
pcm.epsilon |
pcm(epsilon=VALUE) |
float |
78.3553 |
pcm.radii |
pcm(radii=VALUE) |
string |
uff |
| ## symmetry |
Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.
| Raw section.key | Canonical spelling / ownership | Converter | Raw schema default |
|---|---|---|---|
symmetry.enabled |
symmetry(enabled=VALUE) |
string |
true |
symmetry.point_group |
symmetry(point_group=VALUE) |
string |
auto |
symmetry.subgroup |
symmetry(subgroup=VALUE) |
string |
auto |
symmetry.label_mo |
symmetry(label_mo=VALUE) |
bool |
True |
symmetry.label_states |
symmetry(label_states=VALUE) |
bool |
True |
symmetry.label_modes |
symmetry(label_modes=VALUE) |
bool |
True |
symmetry.use_integral_symmetry |
symmetry(use_integral_symmetry=VALUE) |
string |
True |
symmetry.move_to_standard_frame |
symmetry(move_to_standard_frame=VALUE) |
bool |
False |
symmetry.use_response_symmetry |
symmetry(use_response_symmetry=VALUE) |
bool |
False |
symmetry.tolerance |
symmetry(tolerance=VALUE) |
float |
1.0e-5 |
symmetry.strict |
symmetry(strict=VALUE) |
bool |
False |
| ## d4 |
Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.
| Raw section.key | Canonical spelling / ownership | Converter | Raw schema default |
|---|---|---|---|
d4.s6 |
d4(s6=VALUE) |
str |
empty |
d4.s8 |
d4(s8=VALUE) |
str |
empty |
d4.s9 |
d4(s9=VALUE) |
str |
empty |
d4.a1 |
d4(a1=VALUE) |
str |
empty |
d4.a2 |
d4(a2=VALUE) |
str |
empty |
d4.alp |
d4(alp=VALUE) |
str |
empty |
| ## json |
Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.
| Raw section.key | Canonical spelling / ownership | Converter | Raw schema default |
|---|---|---|---|
json.scf_type |
json(scf_type=VALUE) |
string |
empty |
json.basis |
json(basis=VALUE) |
string |
empty |
json.library |
json(library=VALUE) |
string |
empty |
json.do_init |
json(do_init=VALUE) |
string |
no |
| ## tests |
Detailed meaning, units and restrictions. These pages retain stable URLs and explain canonical controls; raw names identify schema storage, not sectioned input.
| Raw section.key | Canonical spelling / ownership | Converter | Raw schema default |
|---|---|---|---|
tests.exception |
tests(exception=VALUE) |
bool |
False |