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qp2/src/tc_scf/minimize_tc_angles.irp.f
eginer a4bb488d64
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tc_scf compiles and gives good energy for Ne. Added a test in test_Ne.sh
2023-02-06 19:26:58 +01:00

13 lines
307 B
Fortran

program print_angles
implicit none
my_grid_becke = .True.
my_n_pt_r_grid = 30
my_n_pt_a_grid = 50
! my_n_pt_r_grid = 10 ! small grid for quick debug
! my_n_pt_a_grid = 14 ! small grid for quick debug
touch my_n_pt_r_grid my_n_pt_a_grid
! call sort_by_tc_fock
call minimize_tc_orb_angles
end