9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
qp2/plugins/local/tc_scf/minimize_tc_angles.irp.f

27 lines
505 B
Fortran
Raw Normal View History

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
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
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
call minimize_tc_orb_angles
2023-07-02 21:49:25 +02:00
end