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40 lines
897 B
FortranFixed
40 lines
897 B
FortranFixed
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program mrcc
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implicit none
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read_wf = .True.
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TOUCH read_wf
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print *, N_det
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print *, N_det_cas
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print *, N_det_sd
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! psi_cas, (N_int,2,N_det_generators) ]
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!psi_cas_coefs, (N_det_generators,n_states) ]
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!psi_sd, (N_int,2,psi_det_size) ]
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!psi_sd_coefs, (psi_det_size,n_states) ]
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call update_generators
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integer :: i
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print *, 'CAS'
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print *, '==='
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do i=1,N_det_cas
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print *, psi_cas_coefs(i,:)
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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print *, 'SD'
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print *, '=='
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do i=1,N_det_sd
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print *, psi_sd_coefs(i,:)
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call debug_det(psi_sd(1,1,i),N_int)
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enddo
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double precision, allocatable :: pt2(:), norm_pert(:), H_pert_diag(:)
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integer :: N_st, degree
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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))
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print *, 'MRCC'
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print *, '===='
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call H_apply_mrcc(pt2, norm_pert, H_pert_diag, N_st)
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end
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