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qp2/plugins/local/mo_localization/break_spatial_sym.irp.f

28 lines
646 B
Fortran

! ! A small program to break the spatial symmetry of the MOs.
! ! You have to defined your MO classes or set security_mo_class to false
! ! with:
! ! qp set orbital_optimization security_mo_class false
! ! The default angle for the rotations is too big for this kind of
! ! application, a value between 1e-3 and 1e-6 should break the spatial
! ! symmetry with just a small change in the energy.
program break_spatial_sym
!BEGIN_DOC
! Break the symmetry of the MOs with a rotation
!END_DOC
implicit none
kick_in_mos = .True.
TOUCH kick_in_mos
call set_classes_loc
call apply_pre_rotation
call unset_classes_loc
end