qp_edit

This command reads the content of the EZFIO directory and creates a temporary file containing the data. The data is presented as a ReStructured Text (rst) document, where each section corresponds to the corresponding Quantum Package module. The content of the file can be modified to change the input parameters. When the text editor is closed, the updated data is saved into the EZFIO directory.

Note

The text editor which will be opened is defined by the EDITOR environment variable. If this variable is not set, the vi text editor will be used by default.

Warning

When the wave function is too large (more than 10 000 determinants), the determinants are not displayed.

Note

On some machines the terminal will be stuck in inverted colors after using qp_edit. To Avoid this problem, put in your $HOME/.vimrc:

set t_ti=
set t_te=

Usage

qp_edit [-c] [-h] [-n <int>] [-s <range>] [--] EZFIO_DIR

-c, --check

Checks the input data

-h, --help

Print the help text and exits

-n, --ndet=<int>

Truncates the wavefunction to the target number of determinants

-s, --state=<range>

Select the states to extract from the EZFIO directory, using the same conventions as qp_set_mo_class. See example below.

Example

qp_edit --state="[1,3-5]" test.ezfio

Removes all states except states 1,3,4 and 5 from test.ezfio. The resulting EZFIO directory has 4 states.