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rotate lr angles separately

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This commit is contained in:
Abdallah Ammar 2023-05-07 18:52:03 +02:00
parent f985af0395
commit 6d49750412
2 changed files with 5 additions and 1 deletions
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4
src/tc_scf/minimize_tc_angles.irp.f
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@ -8,6 +8,10 @@ program print_angles
my_n_pt_a_grid = 50 my_n_pt_a_grid = 50
touch my_n_pt_r_grid my_n_pt_a_grid touch my_n_pt_r_grid my_n_pt_a_grid
! call sort_by_tc_fock ! call sort_by_tc_fock
! TODO
! check if rotations of orbitals affect the TC energy
! and refuse the step
call minimize_tc_orb_angles call minimize_tc_orb_angles
end end

2
src/tc_scf/tc_scf.irp.f
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@ -53,7 +53,7 @@ program tc_scf
stop stop
endif endif
call minimize_tc_orb_angles() !call minimize_tc_orb_angles()
endif endif