77 lines
2.2 KiB
Fortran
77 lines
2.2 KiB
Fortran
program restart_more_singles
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BEGIN_DOC
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! Generates and select single and double excitations of type 1h-1p
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! on the top of a given restart wave function of type CAS
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END_DOC
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read_wf = .true.
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touch read_wf
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print*,'ref_bitmask_energy = ',ref_bitmask_energy
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call routine
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end
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subroutine routine
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implicit none
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integer :: i,k
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:),E_before(:)
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integer :: N_st, degree
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integer :: n_det_before
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N_st = N_states
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allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st),E_before(N_st))
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i = 0
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print*,'N_det = ',N_det
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print*,'n_det_max = ',n_det_max
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print*,'pt2_max = ',pt2_max
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pt2=-1.d0
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E_before = ref_bitmask_energy
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do while (N_det < n_det_max.and.maxval(abs(pt2(1:N_st))) > pt2_max)
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n_det_before = N_det
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i += 1
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print*,'-----------------------'
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print*,'i = ',i
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call H_apply_just_1h_1p_singles(pt2, norm_pert, H_pert_diag, N_st)
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call diagonalize_CI
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print*,'N_det = ',N_det
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print*,'E = ',CI_energy(1)
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print*,'pt2 = ',pt2(1)
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print*,'E+PT2 = ',E_before + pt2(1)
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E_before = CI_energy
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if(N_states_diag.gt.1)then
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print*,'Variational Energy difference'
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do i = 2, N_st
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print*,'Delta E = ',CI_energy(i) - CI_energy(1)
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enddo
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endif
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if(N_states.gt.1)then
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print*,'Variational + perturbative Energy difference'
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do i = 2, N_st
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print*,'Delta E = ',E_before(i)+ pt2(i) - (E_before(1) + pt2(1))
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enddo
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endif
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call save_wavefunction
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if(n_det_before == N_det)then
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selection_criterion_factor = selection_criterion_factor * 0.5d0
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endif
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enddo
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threshold_davidson = 1.d-10
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soft_touch threshold_davidson davidson_criterion
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call diagonalize_CI
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if(N_states_diag.gt.1)then
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print*,'Variational Energy difference'
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do i = 2, N_st
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print*,'Delta E = ',CI_energy(i) - CI_energy(1)
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enddo
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endif
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if(N_states.gt.1)then
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print*,'Variational + perturbative Energy difference'
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do i = 2, N_st
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print*,'Delta E = ',CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))
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enddo
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endif
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call ezfio_set_all_singles_energy(CI_energy)
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call save_wavefunction
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deallocate(pt2,norm_pert)
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end
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