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split the mo_optimization into mo_optimizatio_utils and mo_optimization
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@ -3,3 +3,4 @@ selectors_full
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generators_cas
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two_body_rdm
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dav_general_mat
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mo_optimization
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@ -1,7 +1,3 @@
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two_body_rdm
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hartree_fock
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cipsi
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davidson_undressed
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mo_optimization_utils
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selectors_full
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generators_full
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utils_trust_region
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@ -2,87 +2,7 @@ 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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call run_optimization_mos_CIPSI
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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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5
src/mo_optimization_utils/NEED
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5
src/mo_optimization_utils/NEED
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@ -0,0 +1,5 @@
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two_body_rdm
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hartree_fock
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cipsi
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davidson_undressed
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utils_trust_region
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74
src/mo_optimization_utils/README.md
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74
src/mo_optimization_utils/README.md
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@ -0,0 +1,74 @@
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# Orbital optimization
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## Methods
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Different methods are available:
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- full hessian
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```
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qp set orbital_optimization optimization_method full
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```
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- diagonal hessian
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```
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qp set orbital_optimization optimization_method diag
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```
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- identity matrix
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```
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qp set orbital_optimization optimization_method none
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```
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After the optimization the ezfio contains the optimized orbitals
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## For a fixed number of determinants
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To optimize the MOs for the actual determinants:
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```
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qp run orb_opt
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```
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## For a complete optimization, i.e, with a larger and larger wave function
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To optimize the MOs with a larger and larger wave function:
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```
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qp run optimization
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```
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The results are stored in the EZFIO in "mo_optimization/result_opt",
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with the following format:
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(1) (2) (3) (4)
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1: Number of determinants in the wf,
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2: Cispi energy before the optimization,
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3: Cipsi energy after the optimization,
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4: Energy difference between (2) and (3).
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The optimization process if the following:
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- we do a first cipsi step to obtain a small number of determinants in the wf
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- we run an orbital optimization for this wf
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- we do a new cipsi step to double the number of determinants in the wf
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- we run an orbital optimization for this wf
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- ...
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- we do that until the energy difference between (2) and (3) is
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smaller than the targeted accuracy for the cispi (targeted_accuracy_cipsi in qp edit)
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or the wf is larger than a given size (n_det_max_opt in qp_edit)
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- after that you can reset your determinants (qp reset -d) and run a clean Cispi calculation
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### End of the optimization
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You can choos the number of determinants after what the
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optimization will stop:
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```
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qp set orbital_optimization n_det_max_opt 1e5 # or any number
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```
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## Weight of the states
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You can change the weights of the differents states directly in qp edit.
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It will affect ths weights used in the orbital optimization.
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# Tests
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To run the tests:
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```
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qp test
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```
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# Org files
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The org files are stored in the directory org in order to avoid overwriting on user changes.
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The org files can be modified, to export the change to the source code, run
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```
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./TANGLE_org_mode.sh
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mv *.irp.f ../.
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```
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81
src/mo_optimization_utils/routine_opt_mos.irp.f
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81
src/mo_optimization_utils/routine_opt_mos.irp.f
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@ -0,0 +1,81 @@
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subroutine run_optimization_mos_CIPSI
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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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