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