2023-07-02 21:49:25 +02:00
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! ---
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program minimize_tc_angles
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BEGIN_DOC
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! program that minimizes the angle between left- and right-orbitals when degeneracies are found in the TC-Fock matrix
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END_DOC
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implicit none
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2023-02-06 19:26:58 +01:00
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my_grid_becke = .True.
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2023-07-02 21:49:25 +02:00
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PROVIDE tc_grid1_a tc_grid1_r
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my_n_pt_r_grid = tc_grid1_r
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my_n_pt_a_grid = tc_grid1_a
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2023-02-06 19:26:58 +01:00
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touch my_n_pt_r_grid my_n_pt_a_grid
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2023-07-02 21:49:25 +02:00
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! call sort_by_tc_fock
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2023-05-07 18:52:03 +02:00
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! TODO
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! check if rotations of orbitals affect the TC energy
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! and refuse the step
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2023-02-06 19:26:58 +01:00
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call minimize_tc_orb_angles
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2023-07-02 21:49:25 +02:00
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2023-02-06 19:26:58 +01:00
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end
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