DFTGRID

[DFTGRID]: Grid-based DFT Options

[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.

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