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29 lines
703 B
Org Mode
29 lines
703 B
Org Mode
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! A small program to break the spatial symmetry of the MOs.
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! You have to defined your MO classes or set security_mo_class to false
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! with:
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! qp set orbital_optimization security_mo_class false
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! The default angle for the rotations is too big for this kind of
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! application, a value between 1e-3 and 1e-6 should break the spatial
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! symmetry with just a small change in the energy.
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#+BEGIN_SRC f90 :comments org :tangle break_spatial_sym.irp.f
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program break_spatial_sym
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!BEGIN_DOC
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! Break the symmetry of the MOs with a rotation
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!END_DOC
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implicit none
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kick_in_mos = .True.
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TOUCH kick_in_mos
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call set_classes_loc
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call apply_pre_rotation
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call unset_classes_loc
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end
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#+END_SRC
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