89 lines
2.4 KiB
Fortran
89 lines
2.4 KiB
Fortran
program optimization
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read_wf = .true. ! must be True for the orbital optimization !!!
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TOUCH read_wf
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call run_optimization
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end
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subroutine run_optimization
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implicit none
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double precision :: e_cipsi, e_opt, delta_e
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double precision, allocatable :: Ev(:),PT2(:)
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integer :: nb_iter,i
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logical :: not_converged
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character (len=100) :: filename
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PROVIDE psi_det psi_coef mo_two_e_integrals_in_map ao_pseudo_integrals
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allocate(Ev(N_states),PT2(N_states))
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not_converged = .True.
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nb_iter = 0
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! To start from the wf
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N_det_max = max(n_det,5)
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TOUCH N_det_max
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open(unit=10, file=trim(ezfio_filename)//'/mo_optimization/result_opt')
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write(10,*) " Ndet E_cipsi E_opt Delta_e"
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call state_average_energy(e_cipsi)
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write(10,'(I10, 3F15.7)') n_det, e_cipsi, e_cipsi, 0d0
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close(10)
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do while (not_converged)
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print*,''
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print*,'======================'
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print*,' Cipsi step:', nb_iter
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print*,'======================'
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print*,''
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print*,'********** cipsi step **********'
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! cispi calculation
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call run_stochastic_cipsi(Ev,PT2)
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! State average energy after the cipsi step
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call state_average_energy(e_cipsi)
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print*,''
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print*,'********** optimization step **********'
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! orbital optimization
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call run_orb_opt_trust_v2
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! State average energy after the orbital optimization
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call state_average_energy(e_opt)
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print*,''
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print*,'********** diff step **********'
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! Gain in energy
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delta_e = e_opt - e_cipsi
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print*, 'Gain in energy during the orbital optimization:', delta_e
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open(unit=10, file=trim(ezfio_filename)//'/mo_optimization/result_opt', position='append')
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write(10,'(I10, 3F15.7)') n_det, e_cipsi, e_opt, delta_e
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close(10)
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! Exit
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if (delta_e > 1d-12) then
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print*, 'WARNING, something wrong happened'
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print*, 'The gain (delta_e) in energy during the optimization process'
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print*, 'is > 0, but it must be < 0'
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print*, 'The program will exit'
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exit
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endif
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if (n_det > n_det_max_opt) then
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print*, 'The number of determinants in the wf > n_det_max_opt'
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print*, 'The program will exit'
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exit
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endif
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! To double the number of determinants in the wf
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N_det_max = int(dble(n_det * 2)*0.9)
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TOUCH N_det_max
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nb_iter = nb_iter + 1
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enddo
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end
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