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https://github.com/LCPQ/quantum_package
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Trying Multi-state
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@ -79,7 +79,7 @@ program fci_zmq
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if (N_det == N_det_max) then
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threshold_davidson = threshold_davidson_in
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TOUCH threshold_davidson
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SOFT_TOUCH threshold_davidson
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endif
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call diagonalize_CI
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call save_wavefunction
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@ -88,7 +88,7 @@ program fci_zmq
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if (N_det < N_det_max) then
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threshold_davidson = threshold_davidson_in
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TOUCH threshold_davidson
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SOFT_TOUCH threshold_davidson
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call diagonalize_CI
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call save_wavefunction
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call ezfio_set_cas_sd_zmq_energy(CI_energy(1))
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@ -79,7 +79,7 @@ program fci_zmq
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if (N_det == N_det_max) then
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threshold_davidson = threshold_davidson_in
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TOUCH threshold_davidson
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SOFT_TOUCH threshold_davidson
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endif
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call diagonalize_CI
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call save_wavefunction
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@ -173,6 +173,41 @@ END_PROVIDER
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enddo
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call u_0_S2_u_0(CI_eigenvectors_s2_dressed,CI_eigenvectors_dressed,N_det,psi_det,N_int,&
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N_states_diag,size(CI_eigenvectors_dressed,1))
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double precision :: u_dot_u
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double precision, allocatable :: h(:,:), s(:,:)
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allocate (h(N_states,N_states), s(N_states,N_states))
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do i=1,N_states
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do j=1,N_states
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s(i,j) = u_dot_v(CI_eigenvectors_dressed(1,i),CI_eigenvectors_dressed(1,j),N_det)
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print *, 'S(',i,',',j,')', s(i,j)
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enddo
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enddo
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do i=1,N_states
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h(i,i) = CI_electronic_energy_dressed(i)
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do j=i+1,N_states
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h(j,i) = (CI_electronic_energy_dressed(j)-CI_electronic_energy_dressed(i)) * s(i,j)
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h(i,j) = -h(j,i)
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print *, 'h(',i,',',i,')', h(i,j)
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enddo
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print *, 'h(',i,',',i,')', h(i,i)
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enddo
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call lapack_diag(eigenvalues,eigenvectors, h,size(h,1),N_states)
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do i=1,N_states
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CI_electronic_energy_dressed(i) = eigenvalues(i)
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do j=1,N_states
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h(i,j) = eigenvectors(i,j)
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enddo
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enddo
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do k=1,N_states
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eigenvectors(1:N_det,k) = 0.d0
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do i=1,N_states
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eigenvectors(1:N_det,k) += CI_eigenvectors_dressed(1:N_det,k) * h(k,i)
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enddo
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enddo
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deallocate(h,s)
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deallocate (eigenvectors,eigenvalues)
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