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106 lines
3.0 KiB
Fortran
106 lines
3.0 KiB
Fortran
program casscf
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implicit none
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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call reorder_orbitals_for_casscf
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! no_vvvv_integrals = .True.
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! touch no_vvvv_integrals
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n_det_max_full = 500
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touch n_det_max_full
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pt2_relative_error = 0.02
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touch pt2_relative_error
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call run_stochastic_cipsi
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call run
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end
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subroutine run
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implicit none
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double precision :: energy_old, energy, pt2_max_before, ept2_before,delta_E
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logical :: converged,state_following_casscf_save
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integer :: iteration
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converged = .False.
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energy = 0.d0
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mo_label = "MCSCF"
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iteration = 1
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state_following_casscf_save = state_following_casscf
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state_following_casscf = .True.
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touch state_following_casscf
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ept2_before = 0.d0
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if(adaptive_pt2_max)then
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pt2_max = 0.005
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SOFT_TOUCH pt2_max
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endif
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do while (.not.converged)
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call run_stochastic_cipsi
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energy_old = energy
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energy = eone+etwo+ecore
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pt2_max_before = pt2_max
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call write_time(6)
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call write_int(6,iteration,'CAS-SCF iteration = ')
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call write_double(6,energy,'CAS-SCF energy = ')
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if(n_states == 1)then
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double precision :: E_PT2, PT2
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call ezfio_get_casscf_energy_pt2(E_PT2)
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call ezfio_get_casscf_energy(PT2)
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PT2 -= E_PT2
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call write_double(6,E_PT2,'E + PT2 energy = ')
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call write_double(6,PT2,' PT2 = ')
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call write_double(6,pt2_max,' PT2_MAX = ')
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endif
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print*,''
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call write_double(6,norm_grad_vec2,'Norm of gradients = ')
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call write_double(6,norm_grad_vec2_tab(1), ' Core-active gradients = ')
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call write_double(6,norm_grad_vec2_tab(2), ' Core-virtual gradients = ')
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call write_double(6,norm_grad_vec2_tab(3), ' Active-virtual gradients = ')
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print*,''
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call write_double(6,energy_improvement, 'Predicted energy improvement = ')
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if(criterion_casscf == "energy")then
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converged = dabs(energy_improvement) < thresh_scf
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else if (criterion_casscf == "gradients")then
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converged = norm_grad_vec2 < thresh_scf
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else if (criterion_casscf == "e_pt2")then
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delta_E = dabs(E_PT2 - ept2_before)
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converged = dabs(delta_E) < thresh_casscf
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endif
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ept2_before = E_PT2
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if(adaptive_pt2_max)then
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pt2_max = dabs(energy_improvement / (pt2_relative_error))
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pt2_max = min(pt2_max, pt2_max_before)
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if(n_act_orb.ge.n_big_act_orb)then
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pt2_max = max(pt2_max,pt2_min_casscf)
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endif
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endif
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print*,''
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call write_double(6,pt2_max, 'PT2_MAX for next iteration = ')
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mo_coef = NewOrbs
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mo_occ = occnum
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call save_mos
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if(.not.converged)then
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iteration += 1
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N_det = max(N_det/8 ,N_states)
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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read_wf = .True.
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call clear_mo_map
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SOFT_TOUCH mo_coef N_det psi_det psi_coef
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if(adaptive_pt2_max)then
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SOFT_TOUCH pt2_max
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endif
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if(iteration .gt. 3)then
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state_following_casscf = state_following_casscf_save
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soft_touch state_following_casscf
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endif
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endif
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enddo
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end
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