qp_set_mo_class
This command sets the orbital classes in an EZFIO directory.
- Core
MOs which are always doubly occupied
- Deleted
MOs which are never occupied
- Active
MOs in which any number of holes/particles can be made
- Inactive
MOs in which only holes can be made
- Virtual
MOs in which only particles can be made
To avoid errors, all the MOs should be given a class.
The range of MOs are given like the ranges in SLURM commands. For example,
"[36-53,72-107,126-131]"
.
Tip
To quickly setup a frozen core calculation, the script qp_set_frozen_core can be used.
Usage
qp_set_mo_class [-a <range>] [-c <range>] [-d <range>] [-h] [-i <range>]
[-q] [-v <range>] [--] EZFIO_DIR
- -a, --act=<range>
Range of active orbitals
- -c, --core=<range>
Range of core orbitals
- -d, --del=<range>
Range of deleted orbitals
- -i, --inact=<range>
Range of inactive orbitals
- -q, --query
Print the MO classes
- -v, --virt=<range>
Range of virtual orbitals