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qp2/src/mo_optimization/orb_opt.irp.f
2023-04-18 13:56:30 +02:00

23 lines
579 B
Fortran

! Orbital optimization program
! This is an optimization program for molecular orbitals. It produces
! orbital rotations in order to lower the energy of a truncated wave
! function.
! This program just optimize the orbitals for a fixed number of
! determinants. This optimization process must be repeated for different
! number of determinants.
! Main program : orb_opt_trust
program orb_opt
read_wf = .true. ! must be True for the orbital optimization !!!
TOUCH read_wf
io_mo_two_e_integrals = 'None'
TOUCH io_mo_two_e_integrals
call run_orb_opt_trust_v2
end