dftgrid controls in .oqp¶
.oqp control reference
Use canonical routes and controls in input files. Raw names
identify implementation storage. A control without an accepted canonical
spelling is not available in .oqp files.
The dftgrid section controls DFT quadrature and optional overrides for
hybrid or range-separated functional parameters. Most users should leave these
defaults unchanged unless reproducing a benchmark or testing a functional.
Keywords¶
hfscale¶
Canonical input call: dftgrid(hfscale=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | float |
| Default | -1.0 |
| Used by | exact-exchange scale override |
Overrides the Hartree-Fock exchange fraction. Negative values mean that OpenQP uses the value associated with the selected functional.
cam_flag¶
Canonical input call: dftgrid(cam_flag=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | boolean |
| Default | False |
| Used by | range-separated functional setup |
Enables explicit CAM/range-separated parameter handling.
cam_alpha, cam_beta, cam_mu¶
| Field | Value |
|---|---|
| Type | float |
| Defaults | -1.0, -1.0, -1.0 |
| Used by | CAM/range-separated functional setup |
Override the CAM alpha, beta, and mu parameters. Negative values mean that OpenQP uses the selected functional default.
rad_type¶
Canonical input call: dftgrid(rad_type=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | string |
| Default | ta |
| Used by | radial quadrature |
Selects the radial grid family.
rad_npts¶
Canonical input call: dftgrid(rad_npts=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | integer |
| Default | 96 |
| Used by | radial quadrature |
Sets the number of radial points. With the default pruned=auto, a value
other than 96 selects the unpruned rad_npts × ang_npts grid; see
pruned.
ang_npts¶
Canonical input call: dftgrid(ang_npts=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | integer |
| Default | 302 |
| Used by | angular quadrature |
Sets the number of angular grid points. With the default pruned=auto, a
value other than 302 selects the unpruned rad_npts × ang_npts grid; see
pruned.
partfun¶
Canonical input call: dftgrid(partfun=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | string |
| Default | ssf |
| Used by | molecular grid partitioning |
Selects the partition function used to assign atomic grid weights.
pruned¶
Canonical input call: dftgrid(pruned=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | string |
| Default | auto |
| Used by | pruned DFT grids |
Selects the atomic quadrature grid. Accepted values:
| Value | Grid |
|---|---|
auto (default) |
SG2 while rad_npts and ang_npts keep their defaults (96 and 302); the unpruned rad_npts × ang_npts grid as soon as either is changed. |
SG0, SG1, SG2, SG3 |
The named pruned preset. |
none |
The unpruned rad_npts × ang_npts grid at every radius. off, false, no and an empty value in internal storage mean the same. |
A pruned preset defines its own radial and angular grids, so rad_npts and
ang_npts are not used for the atoms the preset covers. With the default,
setting the grid size is therefore enough to obtain that grid:
rks/bhhlyp/6-31g* dftgrid(rad_npts=128,ang_npts=590)
runs the unpruned 128 × 590 grid, and an input without grid keywords runs
SG2. An explicit preset together with a non-default rad_npts or
ang_npts runs the preset; for a DFT input the input checker then issues a warning that names
the values that are not used. An unknown pruned value is an input error.
The resolved value (SG2, another preset, or none) is written back into the
configuration, so the printed and saved configuration state the grid that was
used.
Before this default was introduced, pruned defaulted to SG2, and an input
that set only rad_npts and ang_npts ran on the SG2 grid. To reproduce
such a result, add pruned=SG2. Some regression examples set pruned=none
so that their reference numbers do not depend on a pruning scheme.
grid_ao_pruned¶
Canonical input call: dftgrid(grid_ao_pruned=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | boolean |
| Default | True |
| Used by | AO grid pruning |
Enables AO screening on grid points.
grid_ao_threshold¶
Canonical input call: dftgrid(grid_ao_threshold=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | float |
| Default | 1.0e-15 |
| Used by | AO grid pruning |
AO values below this threshold can be treated as negligible during grid pruning.
grid_ao_sparsity_ratio¶
Canonical input call: dftgrid(grid_ao_sparsity_ratio=VALUE); VALUE is a placeholder for the documented value.
| Field | Value |
|---|---|
| Type | float |
| Default | 0.9 |
| Used by | AO grid pruning |
Controls the sparsity threshold used by AO grid pruning.
Scientific references¶
Exchange-correlation functionals; Software libraries and data formats.