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https://github.com/LCPQ/quantum_package
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160 lines
5.2 KiB
Fortran
160 lines
5.2 KiB
Fortran
program shifted_bk
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implicit none
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integer :: i,j,k
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double precision, allocatable :: pt2(:)
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integer :: degree
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integer :: n_det_before
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double precision :: threshold_davidson_in
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allocate (pt2(N_states))
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double precision :: hf_energy_ref
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logical :: has
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double precision :: relative_error, absolute_error
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integer :: N_states_p
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character*(512) :: fmt
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order
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pt2 = -huge(1.e0)
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threshold_davidson_in = threshold_davidson
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threshold_davidson = threshold_davidson_in * 100.d0
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SOFT_TOUCH threshold_davidson
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call diagonalize_CI_dressed
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call save_wavefunction
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call ezfio_has_hartree_fock_energy(has)
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if (has) then
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call ezfio_get_hartree_fock_energy(hf_energy_ref)
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else
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hf_energy_ref = ref_bitmask_energy
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endif
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if (N_det > N_det_max) then
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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N_det = N_det_max
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soft_touch N_det psi_det psi_coef
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call diagonalize_CI_dressed
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call save_wavefunction
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N_states_p = min(N_det,N_states)
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endif
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n_det_before = 0
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character*(8) :: pt2_string
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double precision :: threshold_selectors_save, threshold_generators_save
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threshold_selectors_save = threshold_selectors
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threshold_generators_save = threshold_generators
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double precision :: error(N_states), energy(N_states)
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error = 0.d0
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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if (.True.) then
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pt2_string = '(sh-Bk) '
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do while ( (N_det < N_det_max) )
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write(*,'(A)') '--------------------------------------------------------------------------------'
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N_det_delta_ij = N_det
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do i=1,N_states
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energy(i) = psi_energy(i)+nuclear_repulsion
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enddo
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PROVIDE delta_ij_tmp
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call delta_ij_done()
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call diagonalize_ci_dressed
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do i=1,N_states
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pt2(i) = ci_energy_dressed(i) - energy(i)
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enddo
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N_states_p = min(N_det,N_states)
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print *, ''
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print '(A,I12)', 'Summary at N_det = ', N_det
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print '(A)', '-----------------------------------'
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print *, ''
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print *, ''
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))'
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write(*,fmt) ('State',k, k=1,N_states_p)
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))'
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write(*,fmt) '# E ', energy(1:N_states_p)
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if (N_states_p > 1) then
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write(*,fmt) '# Excit. (au)', energy(1:N_states_p)-energy(1)
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write(*,fmt) '# Excit. (eV)', (energy(1:N_states_p)-energy(1))*27.211396641308d0
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endif
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write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))'
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write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
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write(*,'(A)') '#'
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write(*,fmt) '# E+PT2 ', (energy(k)+pt2(k),error(k), k=1,N_states_p)
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if (N_states_p > 1) then
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write(*,fmt) '# Excit. (au)', ( (energy(k)+pt2(k)-energy(1)-pt2(1)), &
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dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p)
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write(*,fmt) '# Excit. (eV)', ( (energy(k)+pt2(k)-energy(1)-pt2(1))*27.211396641308d0, &
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dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p)
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endif
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write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))'
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write(*,fmt)
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print *, ''
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do k=1, N_states_p
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print*,'State ',k
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print *, 'PT2 = ', pt2(k)
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print *, 'E = ', energy(k)
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print *, 'E+PT2'//pt2_string//' = ', energy(k)+pt2(k)
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enddo
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print *, '-----'
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if(N_states.gt.1)then
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print *, 'Variational Energy difference (au | eV)'
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do i=2, N_states_p
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print*,'Delta E = ', (energy(i) - energy(1)), &
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(energy(i) - energy(1)) * 27.211396641308d0
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enddo
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print *, '-----'
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print*, 'Variational + perturbative Energy difference (au | eV)'
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do i=2, N_states_p
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print*,'Delta E = ', (energy(i)+ pt2(i) - (energy(1) + pt2(1))), &
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(energy(i)+ pt2(i) - (energy(1) + pt2(1))) * 27.211396641308d0
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enddo
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endif
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call ezfio_set_shiftedbk_energy_pt2(energy(1)+pt2(1))
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! call dump_fci_iterations_value(N_det,energy,pt2)
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n_det_before = N_det
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PROVIDE psi_coef
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PROVIDE psi_det
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PROVIDE psi_det_sorted
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if (N_det >= N_det_max) then
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threshold_davidson = threshold_davidson_in
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end if
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call save_wavefunction
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call ezfio_set_shiftedbk_energy(energy(1))
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call ezfio_set_shiftedbk_energy_pt2(ci_energy_dressed(1))
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enddo
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endif
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end
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