program fci_zmq implicit none integer :: i,j,k double precision, allocatable :: pt2(:) integer :: degree integer :: n_det_before, to_select double precision :: threshold_davidson_in allocate (pt2(N_states)) double precision :: hf_energy_ref logical :: has double precision :: relative_error integer :: N_states_p character*(512) :: fmt relative_error=PT2_relative_error pt2 = -huge(1.e0) threshold_davidson_in = threshold_davidson threshold_davidson = threshold_davidson_in * 100.d0 SOFT_TOUCH threshold_davidson call diagonalize_CI call save_wavefunction call ezfio_has_hartree_fock_energy(has) if (has) then call ezfio_get_hartree_fock_energy(hf_energy_ref) else hf_energy_ref = ref_bitmask_energy endif if (N_det > N_det_max) then psi_det = psi_det_sorted psi_coef = psi_coef_sorted N_det = N_det_max soft_touch N_det psi_det psi_coef call diagonalize_CI call save_wavefunction N_states_p = min(N_det,N_states) endif n_det_before = 0 character*(8) :: pt2_string double precision :: correlation_energy_ratio double precision :: threshold_selectors_save, threshold_generators_save threshold_selectors_save = threshold_selectors threshold_generators_save = threshold_generators double precision :: error(N_states) correlation_energy_ratio = 0.d0 if (do_pt2) then pt2_string = ' ' else pt2_string = '(approx)' endif if (.True.) then ! Avoid pre-calculation of CI_energy do while ( & (N_det < N_det_max) .and. & (maxval(abs(pt2(1:N_states))) > pt2_max) .and. & (correlation_energy_ratio <= correlation_energy_ratio_max) & ) write(*,'(A)') '--------------------------------------------------------------------------------' if (do_pt2) then pt2 = 0.d0 threshold_selectors = 1.d0 threshold_generators = 1.d0 SOFT_TOUCH threshold_selectors threshold_generators call ZMQ_pt2(CI_energy, pt2,relative_error,error) ! Stochastic PT2 threshold_selectors = threshold_selectors_save threshold_generators = threshold_generators_save SOFT_TOUCH threshold_selectors threshold_generators endif correlation_energy_ratio = (CI_energy(1) - hf_energy_ref) / & (CI_energy(1) + pt2(1) - hf_energy_ref) correlation_energy_ratio = min(1.d0,correlation_energy_ratio) N_states_p = min(N_det,N_states) print *, '' print '(A,I12)', 'Summary at N_det = ', N_det print '(A)', '-----------------------------------' print *, '' call write_double(6,correlation_energy_ratio, 'Correlation ratio') print *, '' write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' write(*,fmt) write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))' write(*,fmt) ('State',k, k=1,N_states_p) write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' write(*,fmt) write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))' write(*,fmt) '# E ', CI_energy(1:N_states_p) if (N_states_p > 1) then write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1) write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0 endif write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))' write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p) write(*,'(A)') '#' write(*,fmt) '# E+PT2 ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p) if (N_states_p > 1) then write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), & dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p) write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, & dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p) endif write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' write(*,fmt) print *, '' print *, 'N_det = ', N_det print *, 'N_states = ', N_states print*, 'correlation_ratio = ', correlation_energy_ratio do k=1, N_states_p print*,'State ',k print *, 'PT2 = ', pt2(k) print *, 'E = ', CI_energy(k) print *, 'E+PT2'//pt2_string//' = ', CI_energy(k)+pt2(k), ' +/- ', error(k) enddo print *, '-----' if(N_states.gt.1)then print *, 'Variational Energy difference (au | eV)' do i=2, N_states_p print*,'Delta E = ', (CI_energy(i) - CI_energy(1)), & (CI_energy(i) - CI_energy(1)) * 27.211396641308d0 enddo print *, '-----' print*, 'Variational + perturbative Energy difference (au | eV)' do i=2, N_states_p print*,'Delta E = ', (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))), & (CI_energy(i)+ pt2(i) - (CI_energy(1) + pt2(1))) * 27.211396641308d0 enddo endif call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1)) call dump_fci_iterations_value(N_det,CI_energy,pt2) n_det_before = N_det if (s2_eig) then to_select = N_det/2+1 to_select = max(N_det/2+1, to_select) to_select = min(to_select, N_det_max-n_det_before) else to_select = N_det to_select = max(N_det, to_select) to_select = min(to_select, N_det_max-n_det_before) endif call ZMQ_selection(to_select, pt2) PROVIDE psi_coef PROVIDE psi_det PROVIDE psi_det_sorted if (N_det >= N_det_max) then threshold_davidson = threshold_davidson_in end if call diagonalize_CI call save_wavefunction call ezfio_set_full_ci_zmq_energy(CI_energy(1)) enddo endif if (N_det < N_det_max) then threshold_davidson = threshold_davidson_in call diagonalize_CI call save_wavefunction call ezfio_set_full_ci_zmq_energy(CI_energy(1)) call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1)) endif if (do_pt2) then pt2 = 0.d0 threshold_selectors = 1.d0 threshold_generators = 1d0 SOFT_TOUCH threshold_selectors threshold_generators call ZMQ_pt2(CI_energy, pt2,relative_error,error) ! Stochastic PT2 threshold_selectors = threshold_selectors_save threshold_generators = threshold_generators_save SOFT_TOUCH threshold_selectors threshold_generators call ezfio_set_full_ci_zmq_energy(CI_energy(1)) call ezfio_set_full_ci_zmq_energy_pt2(CI_energy(1)+pt2(1)) endif print *, 'N_det = ', N_det print *, 'N_states = ', N_states print*, 'correlation_ratio = ', correlation_energy_ratio call dump_fci_iterations_value(N_det,CI_energy,pt2) print *, '' print '(A,I12)', 'Summary at N_det = ', N_det print '(A)', '-----------------------------------' print *, '' call write_double(6,correlation_energy_ratio, 'Correlation ratio') print *, '' N_states_p = min(N_det,N_states) print *, '' write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' write(*,fmt) write(fmt,*) '(12X,', N_states_p, '(6X,A7,1X,I6,10X))' write(*,fmt) ('State',k, k=1,N_states_p) write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' write(*,fmt) write(fmt,*) '(A12,', N_states_p, '(1X,F14.8,15X))' write(*,fmt) '# E ', CI_energy(1:N_states_p) if (N_states_p > 1) then write(*,fmt) '# Excit. (au)', CI_energy(1:N_states_p)-CI_energy(1) write(*,fmt) '# Excit. (eV)', (CI_energy(1:N_states_p)-CI_energy(1))*27.211396641308d0 endif write(fmt,*) '(A12,', 2*N_states_p, '(1X,F14.8))' write(*,fmt) '# PT2'//pt2_string, (pt2(k), error(k), k=1,N_states_p) write(*,'(A)') '#' write(*,fmt) '# E+PT2 ', (CI_energy(k)+pt2(k),error(k), k=1,N_states_p) if (N_states_p > 1) then write(*,fmt) '# Excit. (au)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1)), & dsqrt(error(k)*error(k)+error(1)*error(1)), k=1,N_states_p) write(*,fmt) '# Excit. (eV)', ( (CI_energy(k)+pt2(k)-CI_energy(1)-pt2(1))*27.211396641308d0, & dsqrt(error(k)*error(k)+error(1)*error(1))*27.211396641308d0, k=1,N_states_p) endif write(fmt,*) '(''# ============'',', N_states_p, '(1X,''=============================''))' write(*,fmt) print *, '' end