[dftgrid]¶
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¶
| 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¶
| 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¶
| Field | Value |
|---|---|
| Type | string |
| Default | ta |
| Used by | radial quadrature |
Selects the radial grid family.
rad_npts¶
| Field | Value |
|---|---|
| Type | integer |
| Default | 96 |
| Used by | radial quadrature |
Sets the number of radial points.
ang_npts¶
| Field | Value |
|---|---|
| Type | integer |
| Default | 302 |
| Used by | angular quadrature |
Sets the number of angular grid points.
partfun¶
| Field | Value |
|---|---|
| Type | string |
| Default | ssf |
| Used by | molecular grid partitioning |
Selects the partition function used to assign atomic grid weights.
pruned¶
| Field | Value |
|---|---|
| Type | string |
| Default | SG2 |
| Used by | pruned DFT grids |
Selects a pruned grid preset. Examples sometimes set this explicitly or leave it blank for testing.
grid_ao_pruned¶
| Field | Value |
|---|---|
| Type | boolean |
| Default | True |
| Used by | AO grid pruning |
Enables AO screening on grid points.
grid_ao_threshold¶
| 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¶
| Field | Value |
|---|---|
| Type | float |
| Default | 0.9 |
| Used by | AO grid pruning |
Controls the sparsity threshold used by AO grid pruning.