diff --git a/RELEASE_NOTES.org b/RELEASE_NOTES.org index b3f022ba..7724d1d1 100644 --- a/RELEASE_NOTES.org +++ b/RELEASE_NOTES.org @@ -88,7 +88,7 @@ - Using Intel IPP for sorting when using Intel compiler - Removed parallelism in sorting - Compute banned_excitations from exchange integrals to accelerate with local MOs - + diff --git a/bin/qp_plugins b/bin/qp_plugins index ef0f5a45..c9158422 100755 --- a/bin/qp_plugins +++ b/bin/qp_plugins @@ -6,6 +6,7 @@ Usage: qp_plugins download [-n ] qp_plugins install ... qp_plugins uninstall + qp_plugins remove qp_plugins update [-r ] qp_plugins create -n [-r ] [...] @@ -24,6 +25,8 @@ Options: uninstall Uninstall a plugin + remove Uninstall a plugin + update Update the repository create @@ -274,7 +277,7 @@ def main(arguments): subprocess.check_call(["qp_create_ninja", "update"]) print("[ OK ]") - elif arguments["uninstall"]: + elif arguments["uninstall"] or arguments["remove"]: m_instance = ModuleHandler([QP_SRC]) d_descendant = m_instance.dict_descendant diff --git a/configure b/configure index 273bdf7d..e70820fe 100755 --- a/configure +++ b/configure @@ -66,7 +66,6 @@ function execute () { } PACKAGES="" -echo $@ while getopts "d:c:i:h" c ; do @@ -90,7 +89,7 @@ while getopts "d:c:i:h" c ; do help exit 0;; *) - error $(basename $0)": unknown option $c, try --help" + error $(basename $0)": unknown option $c, try -h for help" exit 2;; esac done diff --git a/etc/qp.rc b/etc/qp.rc index 7661aadf..c56661c7 100644 --- a/etc/qp.rc +++ b/etc/qp.rc @@ -204,6 +204,9 @@ _qp_Complete() uninstall) COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) ) return 0;; + remove) + COMPREPLY=( $(compgen -W "$(qp_plugins list -i)" -- $cur ) ) + return 0;; create) COMPREPLY=( $(compgen -W "-n " -- $cur ) ) return 0;; diff --git a/scripts/module/module_handler.py b/scripts/module/module_handler.py index d66918e2..6dd74f34 100755 --- a/scripts/module/module_handler.py +++ b/scripts/module/module_handler.py @@ -116,6 +116,7 @@ def get_l_module_descendant(d_child, l_module): print("Error: ", file=sys.stderr) print("`{0}` is not a submodule".format(module), file=sys.stderr) print("Check the typo (spelling, case, '/', etc.) ", file=sys.stderr) +# pass sys.exit(1) return list(set(l)) diff --git a/src/becke_numerical_grid/grid_becke_vector.irp.f b/src/becke_numerical_grid/grid_becke_vector.irp.f index a72200f7..343bd054 100644 --- a/src/becke_numerical_grid/grid_becke_vector.irp.f +++ b/src/becke_numerical_grid/grid_becke_vector.irp.f @@ -58,3 +58,17 @@ END_PROVIDER enddo END_PROVIDER + +BEGIN_PROVIDER [double precision, final_grid_points_transp, (n_points_final_grid,3)] + implicit none + BEGIN_DOC +! Transposed final_grid_points + END_DOC + + integer :: i,j + do j=1,3 + do i=1,n_points_final_grid + final_grid_points_transp(i,j) = final_grid_points(j,i) + enddo + enddo +END_PROVIDER diff --git a/src/csf/conversion.irp.f b/src/csf/conversion.irp.f index c8bc9199..75f6e539 100644 --- a/src/csf/conversion.irp.f +++ b/src/csf/conversion.irp.f @@ -38,6 +38,8 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out) integer s, bfIcfg integer countcsf + integer MS + MS = elec_alpha_num-elec_beta_num countcsf = 0 phasedet = 1.0d0 do i = 1,N_configuration @@ -56,12 +58,17 @@ subroutine convertWFfromDETtoCSF(N_st,psi_coef_det_in, psi_coef_cfg_out) enddo enddo - s = 0 + s = 0 ! s == total number of SOMOs do k=1,N_int if (psi_configuration(k,1,i) == 0_bit_kind) cycle s = s + popcnt(psi_configuration(k,1,i)) enddo - bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1)))) + + if(iand(s,1) .EQ. 0) then + bfIcfg = max(1,nint((binom(s,s/2)-binom(s,(s/2)+1)))) + else + bfIcfg = max(1,nint((binom(s,(s+1)/2)-binom(s,((s+1)/2)+1)))) + endif ! perhaps blocking with CFGs of same seniority ! can be more efficient diff --git a/src/csf/sigma_vector.irp.f b/src/csf/sigma_vector.irp.f index 0d24ae57..4d409f50 100644 --- a/src/csf/sigma_vector.irp.f +++ b/src/csf/sigma_vector.irp.f @@ -65,23 +65,9 @@ dimcsfpercfg = 2 else if(iand(MS,1) .EQ. 0) then - !dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1)))) - binom1 = dexp(logabsgamma(1.0d0*(i+1)) & - - logabsgamma(1.0d0*((i/2)+1)) & - - logabsgamma(1.0d0*(i-((i/2))+1))); - binom2 = dexp(logabsgamma(1.0d0*(i+1)) & - - logabsgamma(1.0d0*(((i/2)+1)+1)) & - - logabsgamma(1.0d0*(i-((i/2)+1)+1))); - dimcsfpercfg = max(1,nint(binom1 - binom2)) + dimcsfpercfg = max(1,nint((binom(i,i/2)-binom(i,i/2+1)))) else - !dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2)))) - binom1 = dexp(logabsgamma(1.0d0*(i+1)) & - - logabsgamma(1.0d0*(((i+1)/2)+1)) & - - logabsgamma(1.0d0*(i-(((i+1)/2))+1))); - binom2 = dexp(logabsgamma(1.0d0*(i+1)) & - - logabsgamma(1.0d0*((((i+3)/2)+1)+1)) & - - logabsgamma(1.0d0*(i-(((i+3)/2)+1)+1))); - dimcsfpercfg = max(1,nint(binom1 - binom2)) + dimcsfpercfg = max(1,nint((binom(i,(i+1)/2)-binom(i,(i+3)/2)))) endif endif n_CSF += ncfg * dimcsfpercfg diff --git a/src/davidson/diagonalization_hcsf_dressed.irp.f b/src/davidson/diagonalization_hcsf_dressed.irp.f index b6f438a0..0c3c6f92 100644 --- a/src/davidson/diagonalization_hcsf_dressed.irp.f +++ b/src/davidson/diagonalization_hcsf_dressed.irp.f @@ -299,7 +299,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N shift = N_st_diag*(iter-1) shift2 = N_st_diag*iter - if ((iter > 1).or.(itertot == 1)) then +! if ((iter > 1).or.(itertot == 1)) then ! Compute |W_k> = \sum_i |i> ! ----------------------------------- @@ -309,10 +309,10 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N else call H_u_0_nstates_openmp(W,U,N_st_diag,sze) endif - else - ! Already computed in update below - continue - endif +! else +! ! Already computed in update below +! continue +! endif if (dressing_state > 0) then @@ -508,17 +508,8 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N enddo - ! Re-contract U and update W - ! -------------------------------- - - call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, & - W_csf, size(W_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1)) - do k=1,N_st_diag - do i=1,sze_csf - W_csf(i,k) = u_in(i,k) - enddo - enddo - call convertWFfromCSFtoDET(N_st_diag,W_csf,W) + ! Re-contract U + ! ------------- call dgemm('N','N', sze_csf, N_st_diag, shift2, 1.d0, & U_csf, size(U_csf,1), y, size(y,1), 0.d0, u_in, size(u_in,1)) diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f index 1a27a75e..d37b7386 100644 --- a/src/davidson/diagonalization_hs2_dressed.irp.f +++ b/src/davidson/diagonalization_hs2_dressed.irp.f @@ -349,7 +349,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ shift = N_st_diag*(iter-1) shift2 = N_st_diag*iter - if ((iter > 1).or.(itertot == 1)) then +! if ((iter > 1).or.(itertot == 1)) then ! Compute |W_k> = \sum_i |i> ! ----------------------------------- @@ -359,10 +359,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_ call H_S2_u_0_nstates_openmp(W(1,shift+1),S_d,U(1,shift+1),N_st_diag,sze) endif S(1:sze,shift+1:shift+N_st_diag) = real(S_d(1:sze,1:N_st_diag)) - else - ! Already computed in update below - continue - endif +! else +! ! Already computed in update below +! continue +! endif if (dressing_state > 0) then diff --git a/src/davidson/diagonalize_ci.irp.f b/src/davidson/diagonalize_ci.irp.f index fb991b65..46ad8f78 100644 --- a/src/davidson/diagonalize_ci.irp.f +++ b/src/davidson/diagonalize_ci.irp.f @@ -1,9 +1,9 @@ - BEGIN_PROVIDER [ double precision, CI_energy, (N_states_diag) ] implicit none BEGIN_DOC ! :c:data:`n_states` lowest eigenvalues of the |CI| matrix END_DOC + PROVIDE distributed_davidson integer :: j character*(8) :: st @@ -247,6 +247,7 @@ subroutine diagonalize_CI ! eigenstates of the |CI| matrix. END_DOC integer :: i,j + PROVIDE distributed_davidson do j=1,N_states do i=1,N_det psi_coef(i,j) = CI_eigenvectors(i,j) diff --git a/src/davidson_dressed/diagonalize_ci.irp.f b/src/davidson_dressed/diagonalize_ci.irp.f index 709ee0e6..b58ce9c0 100644 --- a/src/davidson_dressed/diagonalize_ci.irp.f +++ b/src/davidson_dressed/diagonalize_ci.irp.f @@ -21,133 +21,201 @@ END_PROVIDER BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ] &BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ] &BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ] - BEGIN_DOC - ! Eigenvectors/values of the CI matrix - END_DOC - implicit none - double precision :: ovrlp,u_dot_v - integer :: i_good_state - integer, allocatable :: index_good_state_array(:) - logical, allocatable :: good_state_array(:) - double precision, allocatable :: s2_values_tmp(:) - integer :: i_other_state - double precision, allocatable :: eigenvectors(:,:), eigenvectors_s2(:,:), eigenvalues(:) - integer :: i_state - double precision :: e_0 - integer :: i,j,k,mrcc_state - double precision, allocatable :: s2_eigvalues(:) - double precision, allocatable :: e_array(:) - integer, allocatable :: iorder(:) - - PROVIDE threshold_davidson nthreads_davidson - ! Guess values for the "N_states" states of the CI_eigenvectors_dressed - do j=1,min(N_states,N_det) - do i=1,N_det - CI_eigenvectors_dressed(i,j) = psi_coef(i,j) - enddo - enddo - - do j=min(N_states,N_det)+1,N_states_diag - do i=1,N_det - CI_eigenvectors_dressed(i,j) = 0.d0 - enddo - enddo - - if (diag_algorithm == "Davidson") then - - do j=1,min(N_states,N_det) - do i=1,N_det - CI_eigenvectors_dressed(i,j) = psi_coef(i,j) - enddo - enddo - logical :: converged - converged = .False. - call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,& - size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,& - N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged) - - else if (diag_algorithm == "Lapack") then - - allocate (eigenvectors(size(H_matrix_dressed,1),N_det)) - allocate (eigenvalues(N_det)) - - call lapack_diag(eigenvalues,eigenvectors, & - H_matrix_dressed,size(H_matrix_dressed,1),N_det) - CI_electronic_energy_dressed(:) = 0.d0 - if (s2_eig) then - i_state = 0 - allocate (s2_eigvalues(N_det)) - allocate(index_good_state_array(N_det),good_state_array(N_det)) - good_state_array = .False. - - call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,& - N_det,size(eigenvectors,1)) - do j=1,N_det - ! Select at least n_states states with S^2 values closed to "expected_s2" - if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then - i_state +=1 - index_good_state_array(i_state) = j - good_state_array(j) = .True. - endif - if(i_state.eq.N_states) then - exit - endif + BEGIN_DOC + ! Eigenvectors/values of the CI matrix + END_DOC + implicit none + double precision :: ovrlp,u_dot_v + integer :: i_good_state + integer, allocatable :: index_good_state_array(:) + logical, allocatable :: good_state_array(:) + double precision, allocatable :: s2_values_tmp(:) + integer :: i_other_state + double precision, allocatable :: eigenvectors(:,:), eigenvectors_s2(:,:), eigenvalues(:) + integer :: i_state + double precision :: e_0 + integer :: i,j,k,mrcc_state + double precision, allocatable :: s2_eigvalues(:) + double precision, allocatable :: e_array(:) + integer, allocatable :: iorder(:) + logical :: converged + logical :: do_csf + + PROVIDE threshold_davidson nthreads_davidson + ! Guess values for the "N_states" states of the CI_eigenvectors_dressed + do j=1,min(N_states,N_det) + do i=1,N_det + CI_eigenvectors_dressed(i,j) = psi_coef(i,j) + enddo + enddo + + do j=min(N_states,N_det)+1,N_states_diag + do i=1,N_det + CI_eigenvectors_dressed(i,j) = 0.d0 + enddo + enddo + + do_csf = s2_eig .and. only_expected_s2 .and. csf_based + + if (diag_algorithm == "Davidson") then + + do j=1,min(N_states,N_det) + do i=1,N_det + CI_eigenvectors_dressed(i,j) = psi_coef(i,j) enddo - if(i_state .ne.0)then - ! Fill the first "i_state" states that have a correct S^2 value - do j = 1, i_state - do i=1,N_det - CI_eigenvectors_dressed(i,j) = eigenvectors(i,index_good_state_array(j)) - enddo - CI_electronic_energy_dressed(j) = eigenvalues(index_good_state_array(j)) - CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j)) - enddo - i_other_state = 0 - do j = 1, N_det - if(good_state_array(j))cycle - i_other_state +=1 - if(i_state+i_other_state.gt.n_states_diag)then - exit - endif - do i=1,N_det - CI_eigenvectors_dressed(i,i_state+i_other_state) = eigenvectors(i,j) - enddo - CI_electronic_energy_dressed(i_state+i_other_state) = eigenvalues(j) - CI_eigenvectors_s2_dressed(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state) - enddo - else - print*,'' - print*,'!!!!!!!! WARNING !!!!!!!!!' - print*,' Within the ',N_det,'determinants selected' - print*,' and the ',N_states_diag,'states requested' - print*,' We did not find any state with S^2 values close to ',expected_s2 - print*,' We will then set the first N_states eigenvectors of the H matrix' - print*,' as the CI_eigenvectors_dressed' - print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space' - print*,'' - do j=1,min(N_states_diag,N_det) - do i=1,N_det - CI_eigenvectors_dressed(i,j) = eigenvectors(i,j) - enddo - CI_electronic_energy_dressed(j) = eigenvalues(j) - CI_eigenvectors_s2_dressed(j) = s2_eigvalues(j) - enddo - endif - deallocate(index_good_state_array,good_state_array) - deallocate(s2_eigvalues) + enddo + converged = .False. + if (do_csf) then + call davidson_diag_H_csf(psi_det,CI_eigenvectors_dressed, & + size(CI_eigenvectors_dressed,1),CI_electronic_energy_dressed, & + N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged) else - call u_0_S2_u_0(CI_eigenvectors_s2_dressed,eigenvectors,N_det,psi_det,N_int,& - min(N_det,N_states_diag),size(eigenvectors,1)) - ! Select the "N_states_diag" states of lowest energy - do j=1,min(N_det,N_states_diag) - do i=1,N_det - CI_eigenvectors_dressed(i,j) = eigenvectors(i,j) - enddo - CI_electronic_energy_dressed(j) = eigenvalues(j) - enddo + call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,& + size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,& + N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged) endif - deallocate(eigenvectors,eigenvalues) - endif + + integer :: N_states_diag_save + N_states_diag_save = N_states_diag + do while (.not.converged) + double precision, allocatable :: CI_electronic_energy_tmp (:) + double precision, allocatable :: CI_eigenvectors_tmp (:,:) + double precision, allocatable :: CI_s2_tmp (:) + + N_states_diag *= 2 + TOUCH N_states_diag + + if (do_csf) then + + allocate (CI_electronic_energy_tmp (N_states_diag) ) + allocate (CI_eigenvectors_tmp (N_det,N_states_diag) ) + + CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy_dressed(1:N_states_diag_save) + CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save) + + call davidson_diag_H_csf(psi_det,CI_eigenvectors_tmp, & + size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, & + N_det,N_csf,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged) + + CI_electronic_energy_dressed(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save) + CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) + + deallocate (CI_electronic_energy_tmp) + deallocate (CI_eigenvectors_tmp) + + else + + allocate (CI_electronic_energy_tmp (N_states_diag) ) + allocate (CI_eigenvectors_tmp (N_det,N_states_diag) ) + allocate (CI_s2_tmp (N_states_diag) ) + + CI_electronic_energy_tmp(1:N_states_diag_save) = CI_electronic_energy_dressed(1:N_states_diag_save) + CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) = CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save) + CI_s2_tmp(1:N_states_diag_save) = CI_eigenvectors_s2_dressed(1:N_states_diag_save) + + call davidson_diag_HS2(psi_det,CI_eigenvectors_tmp, CI_s2_tmp, & + size(CI_eigenvectors_tmp,1),CI_electronic_energy_tmp, & + N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged) + + CI_electronic_energy_dressed(1:N_states_diag_save) = CI_electronic_energy_tmp(1:N_states_diag_save) + CI_eigenvectors_dressed(1:N_det,1:N_states_diag_save) = CI_eigenvectors_tmp(1:N_det,1:N_states_diag_save) + CI_eigenvectors_s2_dressed(1:N_states_diag_save) = CI_s2_tmp(1:N_states_diag_save) + + deallocate (CI_electronic_energy_tmp) + deallocate (CI_eigenvectors_tmp) + deallocate (CI_s2_tmp) + + endif + + enddo + if (N_states_diag > N_states_diag_save) then + N_states_diag = N_states_diag_save + TOUCH N_states_diag + endif + + else if (diag_algorithm == "Lapack") then + + print *, 'Diagonalization of H using Lapack' + allocate (eigenvectors(size(H_matrix_dressed,1),N_det)) + allocate (eigenvalues(N_det)) + + call lapack_diag(eigenvalues,eigenvectors, & + H_matrix_dressed,size(H_matrix_dressed,1),N_det) + CI_electronic_energy_dressed(:) = 0.d0 + if (s2_eig) then + i_state = 0 + allocate (s2_eigvalues(N_det)) + allocate(index_good_state_array(N_det),good_state_array(N_det)) + good_state_array = .False. + + call u_0_S2_u_0(s2_eigvalues,eigenvectors,N_det,psi_det,N_int,& + N_det,size(eigenvectors,1)) + do j=1,N_det + ! Select at least n_states states with S^2 values closed to "expected_s2" + if(dabs(s2_eigvalues(j)-expected_s2).le.0.5d0)then + i_state +=1 + index_good_state_array(i_state) = j + good_state_array(j) = .True. + endif + if(i_state.eq.N_states) then + exit + endif + enddo + if(i_state .ne.0)then + ! Fill the first "i_state" states that have a correct S^2 value + do j = 1, i_state + do i=1,N_det + CI_eigenvectors_dressed(i,j) = eigenvectors(i,index_good_state_array(j)) + enddo + CI_electronic_energy_dressed(j) = eigenvalues(index_good_state_array(j)) + CI_eigenvectors_s2_dressed(j) = s2_eigvalues(index_good_state_array(j)) + enddo + i_other_state = 0 + do j = 1, N_det + if(good_state_array(j))cycle + i_other_state +=1 + if(i_state+i_other_state.gt.n_states_diag)then + exit + endif + do i=1,N_det + CI_eigenvectors_dressed(i,i_state+i_other_state) = eigenvectors(i,j) + enddo + CI_electronic_energy_dressed(i_state+i_other_state) = eigenvalues(j) + CI_eigenvectors_s2_dressed(i_state+i_other_state) = s2_eigvalues(i_state+i_other_state) + enddo + else + print*,'' + print*,'!!!!!!!! WARNING !!!!!!!!!' + print*,' Within the ',N_det,'determinants selected' + print*,' and the ',N_states_diag,'states requested' + print*,' We did not find any state with S^2 values close to ',expected_s2 + print*,' We will then set the first N_states eigenvectors of the H matrix' + print*,' as the CI_eigenvectors_dressed' + print*,' You should consider more states and maybe ask for s2_eig to be .True. or just enlarge the CI space' + print*,'' + do j=1,min(N_states_diag,N_det) + do i=1,N_det + CI_eigenvectors_dressed(i,j) = eigenvectors(i,j) + enddo + CI_electronic_energy_dressed(j) = eigenvalues(j) + CI_eigenvectors_s2_dressed(j) = s2_eigvalues(j) + enddo + endif + deallocate(index_good_state_array,good_state_array) + deallocate(s2_eigvalues) + else + call u_0_S2_u_0(CI_eigenvectors_s2_dressed,eigenvectors,N_det,psi_det,N_int,& + min(N_det,N_states_diag),size(eigenvectors,1)) + ! Select the "N_states_diag" states of lowest energy + do j=1,min(N_det,N_states_diag) + do i=1,N_det + CI_eigenvectors_dressed(i,j) = eigenvectors(i,j) + enddo + CI_electronic_energy_dressed(j) = eigenvalues(j) + enddo + endif + deallocate(eigenvectors,eigenvalues) + endif END_PROVIDER diff --git a/src/determinants/spindeterminants.irp.f b/src/determinants/spindeterminants.irp.f index dea4a566..dd55e112 100644 --- a/src/determinants/spindeterminants.irp.f +++ b/src/determinants/spindeterminants.irp.f @@ -585,7 +585,7 @@ END_PROVIDER enddo !$OMP ENDDO !$OMP END PARALLEL - call i8radix_sort(to_sort, psi_bilinear_matrix_transp_order, N_det,-1) + call i8sort(to_sort, psi_bilinear_matrix_transp_order, N_det) call iset_order(psi_bilinear_matrix_transp_rows,psi_bilinear_matrix_transp_order,N_det) call iset_order(psi_bilinear_matrix_transp_columns,psi_bilinear_matrix_transp_order,N_det) !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(l) diff --git a/src/utils/set_multiple_levels_omp.irp.f b/src/utils/set_multiple_levels_omp.irp.f index b4764e4a..572a13f4 100644 --- a/src/utils/set_multiple_levels_omp.irp.f +++ b/src/utils/set_multiple_levels_omp.irp.f @@ -8,7 +8,7 @@ subroutine set_multiple_levels_omp(activate) logical, intent(in) :: activate if (activate) then - call omp_set_max_active_levels(5) + call omp_set_max_active_levels(3) IRP_IF SET_NESTED call omp_set_nested(.True.) diff --git a/src/utils/sort.irp.f b/src/utils/sort.irp.f index a63eb4a3..ff40263c 100644 --- a/src/utils/sort.irp.f +++ b/src/utils/sort.irp.f @@ -356,7 +356,8 @@ BEGIN_TEMPLATE if ( isize < 32) then call insertion_$Xsort(x,iorder,isize) else - call $Xradix_sort(x,iorder,isize,-1) +! call $Xradix_sort(x,iorder,isize,-1) + call quick_$Xsort(x,iorder,isize) endif end subroutine $Xsort @@ -450,7 +451,8 @@ BEGIN_TEMPLATE if ( isize < 32) then call insertion_$Xsort(x,iorder,isize) else - call $Xradix_sort(x,iorder,isize,-1) +! call $Xradix_sort(x,iorder,isize,-1) + call quick_$Xsort(x,iorder,isize) endif end subroutine $Xsort