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qp2/plugins/local/tc_scf/minimize_tc_angles.irp.f

27 lines
505 B
Fortran

! ---
program minimize_tc_angles
BEGIN_DOC
! program that minimizes the angle between left- and right-orbitals when degeneracies are found in the TC-Fock matrix
END_DOC
implicit none
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_n_pt_r_grid my_n_pt_a_grid
! call sort_by_tc_fock
! TODO
! check if rotations of orbitals affect the TC energy
! and refuse the step
call minimize_tc_orb_angles
end