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FCI with NOS
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246
plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f
Normal file
246
plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f
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@ -0,0 +1,246 @@
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program fci_zmq
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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, to_select
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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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relative_error=PT2_relative_error
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absolute_error=PT2_absolute_error
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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
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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
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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 :: correlation_energy_ratio
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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)
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correlation_energy_ratio = 0.d0
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if (.True.) then ! Avoid pre-calculation of CI_energy
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do while ( &
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(N_det < N_det_max) .and. &
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(maxval(abs(pt2(1:N_states))) > pt2_max) .and. &
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(correlation_energy_ratio <= correlation_energy_ratio_max) &
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)
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write(*,'(A)') '--------------------------------------------------------------------------------'
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if (do_pt2) then
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pt2_string = ' '
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pt2 = 0.d0
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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SOFT_TOUCH threshold_selectors threshold_generators
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call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2
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threshold_selectors = threshold_selectors_save
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threshold_generators = threshold_generators_save
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SOFT_TOUCH threshold_selectors threshold_generators
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else
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pt2_string = '(approx)'
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endif
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correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / &
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(CI_energy(1) + pt2(1) - hf_energy_ref)
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correlation_energy_ratio = min(1.d0,correlation_energy_ratio)
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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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call write_double(6,correlation_energy_ratio, 'Correlation ratio')
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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 ', CI_energy(1:N_states_p)
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if (N_states_p > 1) then
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write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1)
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write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_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 ', (CI_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)', ( (CI_energy(k)+pt2(k)-CI_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)', ( (CI_energy(k)+pt2(k)-CI_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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print*, 'correlation_ratio = ', correlation_energy_ratio
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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 = ', CI_energy(k)
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print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error(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 = ', (CI_energy(i) - CI_energy(1)), &
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(CI_energy(i) - CI_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 = ', (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))), &
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(CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))) * 27.211396641308d0
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enddo
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endif
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call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
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call dump_fci_iterations_value(N_det,CI_energy,pt2)
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n_det_before = N_det
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if (s2_eig) then
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to_select = N_det/2+1
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to_select = max(N_det/2+1, to_select)
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to_select = min(to_select, N_det_max-n_det_before)
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else
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to_select = N_det
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to_select = max(N_det, to_select)
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to_select = min(to_select, N_det_max-n_det_before)
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endif
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call save_natural_mos
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call map_deinit(mo_integrals_map)
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FREE mo_integrals_map
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PROVIDE mo_integrals_map
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call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, &
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mo_coef, size(mo_coef,1), &
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1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
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1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
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call ZMQ_selection(to_select, pt2)
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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 diagonalize_CI
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call save_wavefunction
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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enddo
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endif
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if (N_det < N_det_max) then
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threshold_davidson = threshold_davidson_in
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call diagonalize_CI
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call save_wavefunction
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
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endif
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if (do_pt2) then
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pt2 = 0.d0
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threshold_selectors = 1.d0
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threshold_generators = 1d0
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SOFT_TOUCH threshold_selectors threshold_generators
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call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2
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threshold_selectors = threshold_selectors_save
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threshold_generators = threshold_generators_save
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SOFT_TOUCH threshold_selectors threshold_generators
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call ezfio_set_full_ci_zmq_energy(CI_energy(1))
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call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1))
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endif
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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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print*, 'correlation_ratio = ', correlation_energy_ratio
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call dump_fci_iterations_value(N_det,CI_energy,pt2)
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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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call write_double(6,correlation_energy_ratio, 'Correlation ratio')
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print *, ''
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N_states_p = min(N_det,N_states)
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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 ', CI_energy(1:N_states_p)
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if (N_states_p > 1) then
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write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1)
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write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_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 ', (CI_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)', ( (CI_energy(k)+pt2(k)-CI_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)', ( (CI_energy(k)+pt2(k)-CI_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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end
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@ -517,6 +517,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
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call ezfio_set_determinants_mo_label(mo_label)
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call ezfio_set_determinants_mo_label(mo_label)
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allocate (psi_det_save(N_int,2,ndet))
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allocate (psi_det_save(N_int,2,ndet))
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!$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(i,j,k) SHARED(psi_det_save,psidet,ndet,N_int)
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do i=1,ndet
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do i=1,ndet
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do j=1,2
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do j=1,2
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do k=1,N_int
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do k=1,N_int
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@ -524,6 +525,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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!$OMP END PARALLEL DO
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call ezfio_set_determinants_psi_det(psi_det_save)
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call ezfio_set_determinants_psi_det(psi_det_save)
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deallocate (psi_det_save)
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deallocate (psi_det_save)
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