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90 lines
2.9 KiB
Fortran
90 lines
2.9 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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generators_type = "CAS"
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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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pt2_max = 0.015d0
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touch pt2_max
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call run_cipsi_scf
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end
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