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https://github.com/LCPQ/quantum_package
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24 lines
633 B
Fortran
24 lines
633 B
Fortran
program cisd
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implicit none
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integer :: i, j
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print *, 'HF = ', HF_energy
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print *, 'N_states = ', N_states
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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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do j=1,N_det
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psi_coef(j,i) = CI_eigenvectors(j,i)
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enddo
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enddo
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SOFT_TOUCH CI_electronic_energy CI_eigenvectors
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call CISD_SC2(psi_det,psi_coef,CI_electronic_energy,size(psi_coef,1),N_det,N_states,N_int)
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TOUCH CI_electronic_energy CI_eigenvectors
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do i = 1, N_states
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print*,'eigvalues(i) = ',CI_energy(i)
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enddo
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end
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