From 97297f68a832ee5bd63044d16b56d2e6734bde15 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 7 Dec 2017 10:02:59 +0100 Subject: [PATCH] FCI with NOS --- plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f | 246 ++++++++++++++++++++++++++ src/Determinants/determinants.irp.f | 2 + 2 files changed, 248 insertions(+) create mode 100644 plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f diff --git a/plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f b/plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f new file mode 100644 index 00000000..c29f9640 --- /dev/null +++ b/plugins/Full_CI_ZMQ/fci_zmq_nos.irp.f @@ -0,0 +1,246 @@ +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, absolute_error + integer :: N_states_p + character*(512) :: fmt + + relative_error=PT2_relative_error + absolute_error=PT2_absolute_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 (.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_string = ' ' + pt2 = 0.d0 + threshold_selectors = 1.d0 + threshold_generators = 1d0 + SOFT_TOUCH threshold_selectors threshold_generators + call ZMQ_pt2(CI_energy, pt2,relative_error,absolute_error,error) ! Stochastic PT2 + threshold_selectors = threshold_selectors_save + threshold_generators = threshold_generators_save + SOFT_TOUCH threshold_selectors threshold_generators + else + pt2_string = '(approx)' + 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 save_natural_mos + call map_deinit(mo_integrals_map) + FREE mo_integrals_map + PROVIDE mo_integrals_map + call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, & + mo_coef, size(mo_coef,1), & + 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, & + 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num) + + 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,absolute_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 diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f index 99b0beef..d161edd6 100644 --- a/src/Determinants/determinants.irp.f +++ b/src/Determinants/determinants.irp.f @@ -517,6 +517,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef) call ezfio_set_determinants_mo_label(mo_label) allocate (psi_det_save(N_int,2,ndet)) + !$OMP PARALLEL DO DEFAULT(NONE) PRIVATE(i,j,k) SHARED(psi_det_save,psidet,ndet,N_int) do i=1,ndet do j=1,2 do k=1,N_int @@ -524,6 +525,7 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef) enddo enddo enddo + !$OMP END PARALLEL DO call ezfio_set_determinants_psi_det(psi_det_save) deallocate (psi_det_save)