mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-22 11:33:29 +01:00
27 lines
507 B
Fortran
27 lines
507 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
|
|
|