DFTGRID - Open-Quantum-Platform/openqp GitHub Wiki

[DFTGRID] Defaults

Keyword	Default	Description
hfscale	-1.0	Exact exchange scale factor.
cam_flag	False	Enables CAM functional.
cam_alpha	-1.0	Alpha parameter for CAM.
cam_beta	-1.0	Beta parameter for CAM.
cam_mu	-1.0	Mu parameter for CAM.
rad_type	mhl	Type of radial grid.
rad_npts	50	Number of radial grid points.
ang_npts	194	Number of angular grid points.
partfun	ssf	Partition function type in grid-based DFT.
pruned	sg1	Pruning method.
grid_ao_pruned	True	Enables AO-based pruning.
grid_ao_threshold	1.0e-15	Threshold for AO pruning.
grid_ao_sparsity_ratio	0.9	Sparsity ratio for AO pruning.

[DFTGRID] Details

The **dftgrid** section handles the accuracy of DFT calculations.

rad_type: Choose the radial point sampling method for electronic integrals.
- Default: mhl
rad_npts: Set the number of radial points for electronic integrals.
- Default: 50
ang_npts: Set the number of angular points for electronic integrals.
- Default: 194
partfun: Choose the partition function for electronic integrals.
- Default: ssf
pruned: Choose the orbital pruning method for electronic integrals.
- Options:
  - empty: No pruning.
  - sg1: SG-1 pruning. (Default)
  - ao: Prune atomic orbitals.