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