From ea73b5de7ddf2c00dac1f19a7c9a7d06da62bc0d Mon Sep 17 00:00:00 2001 From: ydamour Date: Sat, 5 Nov 2022 16:47:00 +0100 Subject: [PATCH] update doc loc --- src/mo_localization/README.md | 21 ++++++++------------- 1 file changed, 8 insertions(+), 13 deletions(-) diff --git a/src/mo_localization/README.md b/src/mo_localization/README.md index e49dcd24..3d692987 100644 --- a/src/mo_localization/README.md +++ b/src/mo_localization/README.md @@ -1,22 +1,17 @@ # mo_localization -Please, use the ifort compiler - -Some parameters can be changed with qp edit in the utils_trust_region section - +Some parameters can be changed with qp edit in the mo_localization section +(cf below). Similarly for the trust region parameters in the +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): ``` ./TANGLE_org_mode.sh 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 To localize the MOs: ``` @@ -24,7 +19,7 @@ qp run localization ``` 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 ``` @@ -44,7 +39,7 @@ qp set mo_localization security_mo_class false Before the localization, a kick is done for each mo class (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: ``` qp set mo_localization kick_in_mos false