mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-05 13:43:57 +01:00
135 lines
3.6 KiB
Fortran
135 lines
3.6 KiB
Fortran
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subroutine run(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
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double precision, allocatable :: lambda(:)
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allocate (lambda(N_states))
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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_mrcepa0_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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lambda = 1.d0
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do while (delta_E > thresh_dress)
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iteration += 1
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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 = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
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do i=1,N_st
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call write_double(6,ci_energy_dressed(i),"Energy")
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enddo
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call diagonalize_ci_dressed(lambda)
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E_new = dress_e0_denominator(1) !sum(ci_energy_dressed(1:N_states))
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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")
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delta_E = dabs(delta_E)
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call save_wavefunction
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call ezfio_set_mrcepa0_energy(ci_energy_dressed(1))
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if (iteration >= n_it_dress_max) then
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exit
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endif
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enddo
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call write_double(6,ci_energy_dressed(1),"Final energy")
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endif
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energy(1:N_st) = ci_energy_dressed(1:N_st)
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end
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subroutine print_cas_coefs
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implicit none
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integer :: i,j
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print *, 'CAS'
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print *, '==='
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do i=1,N_det_cas
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print *, (psi_cas_coef(i,j), j=1,N_states)
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call debug_det(psi_cas(1,1,i),N_int)
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enddo
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call write_double(6,ci_energy(1),"Initial CI energy")
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end
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subroutine run_pt2(N_st,energy)
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implicit none
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integer :: i,j,k
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integer, intent(in) :: N_st
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double precision, intent(in) :: energy(N_st)
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double precision :: pt2(N_st)
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double precision :: norm_pert(N_st),H_pert_diag(N_st)
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pt2 = 0d0
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print*,'Last iteration only to compute the PT2'
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N_det_generators = N_det_cas
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N_det_selectors = N_det_non_ref
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do i=1,N_det_generators
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do k=1,N_int
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psi_det_generators(k,1,i) = psi_ref(k,1,i)
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psi_det_generators(k,2,i) = psi_ref(k,2,i)
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enddo
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do k=1,N_st
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psi_coef_generators(i,k) = psi_ref_coef(i,k)
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enddo
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enddo
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do i=1,N_det
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do k=1,N_int
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psi_selectors(k,1,i) = psi_det_sorted(k,1,i)
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psi_selectors(k,2,i) = psi_det_sorted(k,2,i)
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enddo
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do k=1,N_st
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psi_selectors_coef(i,k) = psi_coef_sorted(i,k)
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enddo
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enddo
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SOFT_TOUCH N_det_selectors psi_selectors_coef psi_selectors N_det_generators psi_det_generators psi_coef_generators ci_eigenvectors_dressed ci_eigenvectors_s2_dressed ci_electronic_energy_dressed
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SOFT_TOUCH psi_ref_coef_diagonalized psi_ref_energy_diagonalized
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call H_apply_mrcepa_PT2(pt2, norm_pert, H_pert_diag, N_st)
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! call ezfio_set_full_ci_energy_pt2(energy+pt2)
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print *, 'Final step'
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print *, 'PT2 = ', pt2
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print *, 'E = ', energy
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print *, 'E+PT2 = ', energy+pt2
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print *, '-----'
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call ezfio_set_mrcepa0_energy_pt2(energy(1)+pt2(1))
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end
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