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Yann Damour 2022-11-05 16:47:00 +01:00
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src/mo_localization/README.md
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@ -1,22 +1,17 @@
# mo_localization # mo_localization
Please, use the ifort compiler Some parameters can be changed with qp edit in the mo_localization section
(cf below). Similarly for the trust region parameters in the
Some parameters can be changed with qp edit in the utils_trust_region section utils_trust_region section. The localization without the trust region
is not available for the moment.
The irf.f files can be generated from the org ones using emacs.
If you modify the .org files, don't forget to do (you need emacs): If you modify the .org files, don't forget to do (you need emacs):
``` ```
./TANGLE_org_mode.sh ./TANGLE_org_mode.sh
ninja ninja
``` ```
The documentation can be read using:
Ctrl-C Ctrl-e l p
after opening the filename.org in emacs. It will produce a
filename.pdf.
(Not available for all the files)
!!! Warning: the documentation can contain some errors !!!
# Orbital localisation # Orbital localisation
To localize the MOs: To localize the MOs:
``` ```
@ -24,7 +19,7 @@ qp run localization
``` ```
After that the ezfio directory contains the localized MOs After that the ezfio directory contains the localized MOs
But the mo_class must be defined before, run But to do so the mo_class must be defined before, run
``` ```
qp set_mo_class -q qp set_mo_class -q
``` ```
@ -44,7 +39,7 @@ qp set mo_localization security_mo_class false
Before the localization, a kick is done for each mo class Before the localization, a kick is done for each mo class
(except the deleted ones) to break the MOs. This is done by (except the deleted ones) to break the MOs. This is done by
doing a given rotation between the MOs. doing a rotation between the MOs.
This feature can be removed by setting: This feature can be removed by setting:
``` ```
qp set mo_localization kick_in_mos false qp set mo_localization kick_in_mos false