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https://github.com/LCPQ/quantum_package
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31 lines
899 B
Fortran
31 lines
899 B
Fortran
program cisd
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implicit none
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integer :: i,k
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double precision, allocatable :: eigvalues(:),eigvectors(:,:)
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PROVIDE ref_bitmask_energy
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double precision :: pt2(10), norm_pert(10), H_pert_diag
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! N_states = 3
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! touch N_states
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call H_apply_cisd
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allocate(eigvalues(n_states),eigvectors(n_det,n_states))
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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psi_coef = - 1.d-4
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do k=1,N_states
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psi_coef(k,k) = 1.d0
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enddo
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call davidson_diag(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int,output_CISD)
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print *, '---'
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print *, 'HF:', HF_energy
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print *, '---'
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do i = 1,1
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print *, 'energy(i) = ',eigvalues(i) + nuclear_repulsion
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print *, 'E_corr = ',eigvalues(i) - ref_bitmask_energy
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enddo
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call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int,output_CISD)
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deallocate(eigvalues,eigvectors)
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end
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