mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-20 06:48:20 +02:00
20 lines
561 B
ReStructuredText
20 lines
561 B
ReStructuredText
.. _.save_natorb.:
|
|
|
|
.. program:: save_natorb
|
|
|
|
===========
|
|
save_natorb
|
|
===========
|
|
|
|
|
|
Save natural MOs into the EZFIO
|
|
|
|
This program reads the wave function stored in the EZFIO folder,
|
|
|
|
extracts the corresponding natural orbitals and set them as the new MOs
|
|
|
|
If this is a multi-state calculation, the density matrix that produces the natural orbitals
|
|
|
|
is obtained from a state-averaged of the density matrices of each state with the corresponding state_average_weight (see the doc of state_average_weight).
|
|
|
|
File: :file:`tools/save_natorb.irp.f` |