qp_set_mo_class
This command sets the orbital classes in an 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 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.
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 classes
-v, --virt=<range>
Range of virtual orbitals