mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-07 22:53:52 +01:00
23 lines
579 B
Fortran
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
|