LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-21 11:03:29 +01:00
Code Releases Activity

rotate lr angles separately

Browse Source
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
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/tc_scf/minimize_tc_angles.irp.f
View File

@ -8,6 +8,10 @@ program print_angles
my_n_pt_a_grid = 50
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

2
src/tc_scf/tc_scf.irp.f
View File

@ -53,7 +53,7 @@ program tc_scf
stop
endif
call minimize_tc_orb_angles()
!call minimize_tc_orb_angles()
endif