2023-07-02 21:49:25 +02:00
|
|
|
|
|
|
|
! ---
|
|
|
|
|
|
|
|
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
|
|
|
|
|
2023-02-06 19:26:58 +01:00
|
|
|
my_grid_becke = .True.
|
2023-07-02 21:49:25 +02:00
|
|
|
PROVIDE tc_grid1_a tc_grid1_r
|
|
|
|
my_n_pt_r_grid = tc_grid1_r
|
|
|
|
my_n_pt_a_grid = tc_grid1_a
|
2023-02-06 19:26:58 +01:00
|
|
|
touch my_n_pt_r_grid my_n_pt_a_grid
|
2023-07-02 21:49:25 +02:00
|
|
|
|
|
|
|
! call sort_by_tc_fock
|
2023-05-07 18:52:03 +02:00
|
|
|
|
|
|
|
! TODO
|
|
|
|
! check if rotations of orbitals affect the TC energy
|
|
|
|
! and refuse the step
|
2024-04-07 00:29:40 +02:00
|
|
|
call minimize_tc_orb_angles()
|
2023-07-02 21:49:25 +02:00
|
|
|
|
2023-02-06 19:26:58 +01:00
|
|
|
end
|
|
|
|
|