mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-09-01 21:53:40 +02:00
update doc loc
This commit is contained in:
parent
700041dfc3
commit
ea73b5de7d
@ -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
|
||||||
|
Loading…
Reference in New Issue
Block a user