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https://github.com/LCPQ/quantum_package
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23 lines
575 B
Fortran
23 lines
575 B
Fortran
program cisd
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implicit none
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integer :: i
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print *, 'HF = ', HF_energy
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print *, 'N_states = ', N_states
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N_det = 1
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touch psi_det psi_coef N_det
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call H_apply_cisd
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print *, 'N_det = ', N_det
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do i = 1,N_states
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print *, 'energy = ',CI_energy(i)
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print *, 'E_corr = ',CI_electronic_energy(i) - ref_bitmask_energy
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enddo
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call save_wavefunction
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call ezfio_set_cisd_energy(CI_energy(1))
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! call CISD_SC2(psi_det,psi_coef,eigvalues,size(psi_coef,1),N_det,N_states,N_int)
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! do i = 1, N_states
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! print*,'eigvalues(i) = ',eigvalues(i)
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! enddo
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end
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