QuantumPackage/src/tc_scf/minimize_tc_angles.irp.f

program print_angles
 implicit none
 BEGIN_DOC
! program that minimizes the angle between left- and right-orbitals when degeneracies are found in the TC-Fock matrix
 END_DOC
  my_grid_becke  = .True.
  my_n_pt_r_grid = 30
  my_n_pt_a_grid = 50
  touch my_n_pt_r_grid my_n_pt_a_grid
!  call sort_by_tc_fock
  call minimize_tc_orb_angles
end
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh 2023-02-06 19:26:58 +01:00			`program print_angles`
			`implicit none`
cleaning in tc_scf 2023-02-07 16:45:10 +01:00			`BEGIN_DOC`
			`! program that minimizes the angle between left- and right-orbitals when degeneracies are found in the TC-Fock matrix`
			`END_DOC`
tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh 2023-02-06 19:26:58 +01:00			`my_grid_becke = .True.`
			`my_n_pt_r_grid = 30`
			`my_n_pt_a_grid = 50`
			`touch my_n_pt_r_grid my_n_pt_a_grid`
			`! call sort_by_tc_fock`
			`call minimize_tc_orb_angles`
			`end`