Kevin Gasperich d98bda5b11 save determinants directory when save_wavefunction_general_complex is called ...

added option to turn this on or off
determinants/backup_determinants_dir (default True)

tars the determinants directory and moves the tar to ezfio/save/determinants/determinants.nstate.ndet.tar
gzip doesn't save any significant space (the large parts are already gzipped)

saves one backup per nstate,ndet pair

2021-12-14 12:04:06 -06:00

..

compilation

First python3 3 working installation

2020-03-17 18:02:29 +01:00

ezfio_interface

Fixing converter for qmcpack and qp2 with pbc and excited states

2020-10-19 13:50:40 -05:00

functionals/do_not_touch_func

Develop (#10)

2019-02-22 19:19:58 +01:00

module

First python3 3 working installation

2020-03-17 18:02:29 +01:00

utility

Better regexp fon non-ascii files

2020-03-31 19:02:03 +02:00

.gitignore

Initial commit

2019-01-25 11:39:31 +01:00

generate_h_apply.py

complex cis and cisd

2020-07-01 13:20:35 -05:00

hello.py

First python3 3 working installation

2020-03-17 18:02:29 +01:00

perturbation.py

First python3 3 working installation

2020-03-17 18:02:29 +01:00

remove_trailing_spaces

Initial commit

2019-01-25 11:39:31 +01:00

save_current_dets.sh

save determinants directory when save_wavefunction_general_complex is called

2021-12-14 12:04:06 -06:00

save_current_mos.sh

Initial commit

2019-01-25 11:39:31 +01:00