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73 lines
2.4 KiB
Fortran
73 lines
2.4 KiB
Fortran
subroutine run_cipsi_scf
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implicit none
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double precision :: energy_old, energy, extrap,extrap_old,pt2_max_begin
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logical :: converged
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integer :: iteration
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print*,'*********************************'
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print*,'*********************************'
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print*,' DOING THE CIPSI-SCF '
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print*,'*********************************'
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converged = .False.
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pt2_max_begin = pt2_max
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energy = 0.d0
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extrap = 0.d0
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mo_label = "MCSCF"
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iteration = 1
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threshold_davidson = 1.d-09
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touch threshold_davidson
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do while (.not.converged)
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print*,''
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call write_int(6,iteration,'CI STEP OF THE ITERATION = ')
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call write_double(6,pt2_max,'PT2 MAX = ')
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call run_stochastic_cipsi
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call change_orb_cipsi(converged,iteration,energy)
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if(iteration.gt.n_it_scf_max.and..not.converged)then
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print*,'It seems that the orbital optimization for the CISDTQ WAVE FUNCTION CANNOT CONVERGE ...'
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print*,'The required delta E was :',thresh_scf
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print*,'The obtained delta E was :',extrap - extrap_old
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print*,'After ',iteration,'iterations ...'
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print*,'Getting out of the SCF loop ...'
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exit
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endif
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iteration += 1
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enddo
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end
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subroutine change_orb_cipsi(converged,iteration,energy)
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implicit none
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double precision :: energy_old, extrap,extrap_old,pt2_max_begin
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double precision, intent(inout):: energy
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logical, intent(out) :: converged
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integer, intent(in) :: iteration
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extrap_old = energy
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energy = eone+etwo+ecore
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extrap = extrapolated_energy(2,1)
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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 variational energy')
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call write_double(6,extrap,'CAS-SCF extrapolated energy')
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call write_double(6,extrap - extrap_old,'Change in extrapolated energy')
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energy = extrap
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call write_double(6,energy_improvement, 'Predicted energy improvement')
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converged = dabs(extrap - extrap_old) < thresh_scf
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pt2_max = dabs(extrap - extrap_old) * 10.d0
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pt2_max = min(pt2_max,1.d-2)
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pt2_max = max(pt2_max,1.d-10)
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if(N_det.gt.10**6)then
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pt2_max = max(pt2_max,1.d-2)
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endif
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mo_coef = NewOrbs
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call save_mos
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call map_deinit(mo_integrals_map)
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N_det = N_det/2
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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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FREE mo_integrals_map mo_two_e_integrals_in_map
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SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
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end
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