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71 lines
1.9 KiB
Fortran
71 lines
1.9 KiB
Fortran
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subroutine run_dressing(N_st,energy)
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implicit none
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integer, intent(in) :: N_st
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double precision, intent(out) :: energy(N_st)
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integer :: i,j
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double precision :: E_new, E_old, delta_e
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integer :: iteration
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integer :: n_it_dress_max
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double precision :: thresh_dress, dummy
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thresh_dress = thresh_dressed_ci
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n_it_dress_max = n_it_max_dressed_ci
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if(n_it_dress_max == 1) then
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do j=1,N_states
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef ci_energy_dressed
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call write_double(6,ci_energy_dressed(1),"Final dress energy")
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! call ezfio_set_dress_zmq_energy(ci_energy_dressed(1))
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call save_wavefunction
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else
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E_new = 0.d0
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delta_E = 1.d0
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iteration = 0
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do iteration=1,n_it_dress_max
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print *, '==============================================='
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print *, 'Iteration', iteration, '/', n_it_dress_max
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print *, '==============================================='
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print *, ''
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E_old = sum(psi_energy(:))
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print *, 'Variational energy <Psi|H|Psi>'
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do i=1,N_st
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print *, i, psi_energy(i)+nuclear_repulsion
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enddo
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print *, 'Dressed energy <Psi|H+Delta|Psi>'
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do i=1,N_st
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print *, i, ci_energy_dressed(i)
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enddo
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energy(1:N_st) = ci_energy_dressed(1:N_st)
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call diagonalize_ci_dressed
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E_new = sum(psi_energy(:))
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delta_E = (E_new - E_old)/dble(N_states)
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print *, ''
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call write_double(6,thresh_dress,"thresh_dress")
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call write_double(6,delta_E,"delta_E (undressed)")
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delta_E = dabs(delta_E)
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call save_wavefunction
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if (delta_E < thresh_dress) then
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exit
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endif
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enddo
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print *, 'Variational energy <Psi|H|Psi>'
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do i=1,N_st
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print *, i, psi_energy(i)+nuclear_repulsion
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enddo
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print *, 'Dressed energy <Psi|H+Delta|Psi>'
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do i=1,N_st
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print *, i, ci_energy_dressed(i)
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enddo
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endif
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end
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