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125 lines
3.8 KiB
Fortran
125 lines
3.8 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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no_vvvv_integrals = .True.
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SOFT_TOUCH no_vvvv_integrals
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threshold_davidson = 1.d-7
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touch threshold_davidson
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if(cisd_guess)then
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logical :: converged
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integer :: iteration
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double precision :: energy
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print*,'*******************************'
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print*,'*******************************'
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print*,'*******************************'
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print*,'USING A CISD WAVE FUNCTION AS GUESS FOR THE MCSCF WF'
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print*,'*******************************'
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print*,'*******************************'
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converged = .False.
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iteration = 0
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generators_type = "HF"
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touch generators_type
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read_wf = .False.
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touch read_wf
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logical :: do_cisdtq
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do_cisdtq = .True.
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double precision :: thr
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thr = 5.d-3
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do while (.not.converged)
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call cisd_scf_iteration(converged,iteration,energy,thr)
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if(HF_index.ne.1.and.iteration.gt.0)then
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print*,'*******************************'
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print*,'*******************************'
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print*,'The HF determinant is not the dominant determinant in the CISD WF ...'
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print*,'Therefore we skip the CISD WF ..'
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print*,'*******************************'
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print*,'*******************************'
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do_cisdtq = .False.
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exit
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endif
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if(iteration.gt.15.and..not.converged)then
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print*,'It seems that the orbital optimization for the CISD WAVE FUNCTION CANNOT CONVERGE ...'
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print*,'Passing to CISDTQ WAVE FUNCTION'
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exit
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endif
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enddo
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if(do_cisdtq)then
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print*,'*******************************'
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print*,'*******************************'
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print*,'*******************************'
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print*,'SWITCHING WITH A CISDTQ WAVE FUNCTION AS GUESS FOR THE MCSCF WF'
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print*,'*******************************'
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print*,'*******************************'
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converged = .False.
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iteration = 0
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read_wf = .False.
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touch read_wf
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pt2_max = 0.01d0
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touch pt2_max
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energy = 0.d0
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do while (.not.converged)
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call cisdtq_scf_iteration(converged,iteration,energy,thr)
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if(HF_index.ne.1.and.iteration.gt.0)then
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print*,'*******************************'
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print*,'*******************************'
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print*,'The HF determinant is not the dominant determinant in the CISDTQ WF ...'
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print*,'Therefore we skip the CISDTQ WF ..'
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print*,'*******************************'
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print*,'*******************************'
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exit
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endif
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if(iteration.gt.15.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*,'Passing to CISDTQ WAVE FUNCTION'
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exit
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endif
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enddo
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endif
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endif
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read_wf = .False.
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touch read_wf
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pt2_max = 0.0d0
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touch pt2_max
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! call run_cipsi_scf
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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
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logical :: converged
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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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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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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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call write_double(6,energy_improvement, 'Predicted energy improvement')
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converged = dabs(energy_improvement) < thresh_scf
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! pt2_max = dabs(energy_improvement / pt2_relative_error)
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mo_coef = NewOrbs
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call save_mos
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iteration += 1
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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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call clear_mo_map
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SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
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enddo
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end
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