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https://github.com/LCPQ/quantum_package
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Final print
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@ -66,37 +66,42 @@ subroutine dump_fci_iterations_value(n_determinants,energy,pt2)
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pt2_list(:,N_iterations) = pt2(:)
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if (N_iterations > 2) then
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print *, ''
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print *, 'Extrapolated energies'
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print *, '====================='
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write(*,'(A)') ''
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write(*,'(A)') 'Extrapolated energies'
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write(*,'(A)') '------------------------'
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write(*,'(A)') ''
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do i=1, min(N_states,N_det)
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call extrapolate_data(N_iterations, energy_list(i,1:N_iterations), pt2_list(i,1:N_iterations), extrapolated_energy(1:N_iterations,i))
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enddo
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do i=1, min(N_states,N_det)
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print *, ''
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print *, 'State ', 1
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print *, ''
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write(*,*) '=========== ', '==================='
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write(*,*) 'minimum PT2 ', 'Extrapolated energy'
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write(*,*) '=========== ', '==================='
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do k=2,min(N_iterations,8)
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write(*,'(F11.4,2X,F18.8)') pt2_list(1,N_iterations+1-k), extrapolated_energy(k,1)
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enddo
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write(*,*) '=========== ', '==================='
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do i=2, min(N_states,N_det)
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print *, ''
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print *, 'State ', i, ' : ', extrapolated_energy(min(N_iterations,3),i)
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print *, '------------------'
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print *, 'State ', i
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print *, ''
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write(*,*) '=========== ', '==================='
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write(*,*) 'minimum PT2 ', 'Extrapolated energy'
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write(*,*) '=========== ', '==================='
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write(*,*) '=========== ', '=================== ', '=================== ', '==================='
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write(*,*) 'minimum PT2 ', 'Extrapolated energy ', ' Excitation (a.u) ', ' Excitation (eV) '
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write(*,*) '=========== ', '=================== ', '=================== ', '==================='
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do k=2,min(N_iterations,8)
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write(*,'(F11.4,2X,F18.8)') pt2_list(i,N_iterations+1-k), extrapolated_energy(k,i)
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write(*,'(F11.4,X,3(X,F18.8))') pt2_list(i,N_iterations+1-k), extrapolated_energy(k,i), &
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extrapolated_energy(k,i) - extrapolated_energy(k,1), &
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(extrapolated_energy(k,i) - extrapolated_energy(k,1) ) * 27.211396641308d0
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enddo
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write(*,*) '=========== ', '==================='
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write(*,*) '=========== ', '=================== ', '=================== ', '==================='
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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 *, 'Extrapolated Energy differences (au | eV)'
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do i=2, min(N_states,N_det)
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print*,'Delta E = ', extrapolated_energy(3,i) - extrapolated_energy(3,1), &
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(extrapolated_energy(3,i) - extrapolated_energy(3,1) ) * 27.211396641308d0
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enddo
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print *, ''
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endif
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endif
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@ -11,6 +11,8 @@ program fci_zmq
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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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relative_error=PT2_relative_error
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absolute_error=PT2_absolute_error
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@ -36,17 +38,9 @@ program fci_zmq
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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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print *, 'N_det = ', N_det
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print *, 'N_states = ', N_states
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do k=1,N_states
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print*,'State ',k
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print *, 'E = ', CI_energy(k)
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print *, '-----'
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enddo
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N_states_p = min(N_det,N_states)
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endif
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print*,'Beginning the selection ...'
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n_det_before = 0
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character*(8) :: pt2_string
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@ -64,6 +58,7 @@ program fci_zmq
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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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@ -85,12 +80,47 @@ program fci_zmq
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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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! 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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!
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! character*(512) :: fmt
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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,A5,1X,I6,8X))'
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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,F12.8,13X))'
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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,F12.8))'
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! write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
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! write(*,*) '#'
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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, min(N_states,N_det)
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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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@ -100,13 +130,13 @@ program fci_zmq
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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, min(N_states,N_det)
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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, min(N_states,N_det)
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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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@ -115,9 +145,15 @@ program fci_zmq
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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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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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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 ZMQ_selection(to_select, pt2)
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PROVIDE psi_coef
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@ -157,16 +193,44 @@ program fci_zmq
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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, min(N_states,N_det)
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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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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,A5,1X,I6,8X))'
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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,F12.8,13X))'
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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,F12.8))'
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write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p)
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write(*,*) '#'
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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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@ -35,9 +35,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, absolute_error, error)
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else
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do pt2_stoch_istate=1,N_states
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if (pt2_stoch_istate > 1) then
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SOFT_TOUCH pt2_stoch_istate
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endif
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SOFT_TOUCH pt2_stoch_istate
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w(:) = 0.d0
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w(pt2_stoch_istate) = 1.d0
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call update_psi_average_norm_contrib(w)
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