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