From 5c5e006077ded3fee0bd60f5272c5cfd077f0185 Mon Sep 17 00:00:00 2001 From: Junfeng Qiao Date: Thu, 6 Jul 2023 17:48:25 +0200 Subject: [PATCH 01/11] Add projectability disentanglement * states with low projectability (< `dis_proj_min`) are discarded * states with high projectability (>= `dis_proj_max`) are freezed * remaining states are disentangled Works the best with pseudo-atomic-orbital projection when computing the Amn file, which generates the best projectability for the corresponding pseudopotential calculation, and ensures projectabilities are in the range of [0, 1]. Additionally, one could combine `dis_proj_min/max` with `dis_froz_min/max`, so as to freeze the union of inner energy window and high-projectability states, and exclude the union of states outside outer energy window and having low projectability. Added three input parameters: * `dis_froz_proj`: boolean to activate projectability disentanglement * `dis_proj_min`: projectability lower threshold * `dis_proj_max`: projectability upper threshold --- src/disentangle.F90 | 451 ++++++++++++++++++++++++++++++++++++++++++-- src/readwrite.F90 | 36 ++++ src/types.F90 | 8 + 3 files changed, 480 insertions(+), 15 deletions(-) diff --git a/src/disentangle.F90 b/src/disentangle.F90 index 821edb89..c1af2097 100644 --- a/src/disentangle.F90 +++ b/src/disentangle.F90 @@ -136,11 +136,20 @@ subroutine dis_main(dis_control, dis_spheres, dis_manifold, kmesh_info, kpt_latt eigval_opt(1:num_bands, 1:num_kpts) = eigval(1:num_bands, 1:num_kpts) ! Set up energy windows - call dis_windows(dis_spheres, dis_manifold, eigval_opt, kpt_latt, recip_lattice, indxfroz, & - indxnfroz, ndimfroz, print_output%iprint, num_bands, num_kpts, & - num_wann, print_output%timing_level, lfrozen, linner, on_root, & - stdout, timer, error, comm) - if (allocated(error)) return + if (dis_manifold%frozen_proj) then + call dis_windows_proj(dis_spheres, dis_manifold, eigval_opt, a_matrix, m_matrix_orig, & + m_matrix_orig_local, kpt_latt, recip_lattice, indxfroz, & + indxnfroz, ndimfroz, nfirstwin, print_output%iprint, kmesh_info%nnlist, & + kmesh_info%nntot, num_bands, num_kpts, num_wann, num_nodes, my_node_id, & + print_output%timing_level, lfrozen, linner, on_root, stdout, timer, error, comm) + if (allocated(error)) return + else + call dis_windows(dis_spheres, dis_manifold, eigval_opt, kpt_latt, recip_lattice, indxfroz, & + indxnfroz, ndimfroz, print_output%iprint, num_bands, num_kpts, & + num_wann, print_output%timing_level, lfrozen, linner, on_root, & + stdout, timer, error, comm) + if (allocated(error)) return + endif ! Construct the unitarized projection call dis_project(a_matrix, u_matrix_opt, dis_manifold%ndimwin, dis_manifold%nfirstwin, num_bands, num_kpts, & @@ -170,18 +179,22 @@ subroutine dis_main(dis_control, dis_spheres, dis_manifold, kmesh_info, kpt_latt print_output%timing_level, on_root, timer, error, stdout, comm) if (allocated(error)) return - ! Slim down the original Mmn(k,b) - call internal_slim_m(m_matrix_orig_local, dis_manifold%ndimwin, dis_manifold%nfirstwin, kmesh_info%nnlist, & - kmesh_info%nntot, num_bands, print_output%timing_level, timer, dist_k, & - global_k, error, comm) - if (allocated(error)) return + ! For frozen_proj, these are done inside dis_windows_proj() + if (.not. dis_manifold%frozen_proj) then + ! Slim down the original Mmn(k,b) - dis_manifold%lwindow = .false. - do nkp = 1, num_kpts - do j = dis_manifold%nfirstwin(nkp), dis_manifold%nfirstwin(nkp) + dis_manifold%ndimwin(nkp) - 1 - dis_manifold%lwindow(j, nkp) = .true. + call internal_slim_m(m_matrix_orig_local, dis_manifold%ndimwin, dis_manifold%nfirstwin, kmesh_info%nnlist, & + kmesh_info%nntot, num_bands, print_output%timing_level, timer, dist_k, & + global_k, error, comm) + if (allocated(error)) return + + dis_manifold%lwindow = .false. + do nkp = 1, num_kpts + do j = dis_manifold%nfirstwin(nkp), dis_manifold%nfirstwin(nkp) + dis_manifold%ndimwin(nkp) - 1 + dis_manifold%lwindow(j, nkp) = .true. + end do end do - end do + endif if (lsitesymmetry) then call sitesym_symmetrize_u_matrix(sitesym, u_matrix_opt, num_bands, num_bands, num_kpts, & @@ -1170,6 +1183,414 @@ subroutine dis_windows(dis_spheres, dis_manifold, eigval_opt, kpt_latt, recip_la !================================================! end subroutine dis_windows + subroutine dis_windows_proj(dis_spheres, dis_manifold, eigval_opt, a_matrix, m_matrix_orig, m_matrix_orig_local, & + kpt_latt, recip_lattice, indxfroz, indxnfroz, ndimfroz, nfirstwin, iprint, nnlist, & + nntot, num_bands, num_kpts, num_wann, num_nodes, my_node_id, timing_level, lfrozen, & + linner, on_root, stdout, timer, error, comm) + !==================================================================! + ! ! + !! This subroutine selects the states for disentanglement and frozen + !! based on projectability. States with projectability < dis_proj_min + !! are discarded, states with projectability >= dis_proj_min are + !! included in the disentanglement, states with projectability + !! >= dis_proj_max are frozen. + ! ! + !==================================================================! + + ! OUTPUT: + ! ndimwin(nkp) number of bands inside outer window at nkp-th k point + ! ndimfroz(nkp) number of frozen bands at nkp-th k point + ! lfrozen(i,nkp) true if the i-th band inside outer window is frozen + ! linner true if there is an inner window + ! indxfroz(i,nkp) outer-window band index for the i-th frozen state + ! (equals 1 if it is the bottom of outer window. + ! The indexes are reordered after excluding + ! low-projectability states.) + ! indxnfroz(i,nkp) outer-window band index for the i-th non-frozen s + ! (equals 1 if it is the bottom of outer window. + ! The indexes are reordered after excluding + ! low-projectability states.) + ! nfirstwin(nkp) index of lowest band inside outer window at nkp-th + ! MODIFIED: + ! eigval_opt(nb,nkp) At input it contains a large set of eigenvalues. At + ! it is slimmed down to contain only those inside the + ! energy window, stored in nb=1,...,ndimwin(nkp) + + implicit none + + ! arguments + type(dis_spheres_type), intent(in) :: dis_spheres + type(dis_manifold_type), intent(inout) :: dis_manifold ! ndimwin alone is modified + type(timer_list_type), intent(inout) :: timer + type(w90_error_type), allocatable, intent(out) :: error + type(w90comm_type), intent(in) :: comm + + integer, intent(in) :: iprint, timing_level + integer, intent(in) :: stdout + integer, intent(in) :: nntot, nnlist(:, :) ! (num_kpts, nntot) + integer, intent(in) :: num_bands, num_kpts, num_wann + integer, intent(in) :: num_nodes, my_node_id + integer, intent(inout) :: ndimfroz(:) + integer, intent(inout) :: indxfroz(:, :) + integer, intent(inout) :: indxnfroz(:, :) + integer, intent(inout) :: nfirstwin(:) + + complex(kind=dp), intent(inout) :: a_matrix(:, :, :) + complex(kind=dp), intent(inout) :: m_matrix_orig(:, :, :, :) + complex(kind=dp), intent(inout) :: m_matrix_orig_local(:, :, :, :) + real(kind=dp), intent(in) :: kpt_latt(3, num_kpts), recip_lattice(3, 3) + real(kind=dp), intent(inout) :: eigval_opt(:, :) + + logical, intent(in) :: on_root + logical, intent(inout) :: linner + logical, intent(inout) :: lfrozen(:, :) + + ! local variables + integer :: indxkeep(num_bands, num_kpts) + ! indxkeep(i,nkp) original outer-window band index for the i-th state + ! included in disentanglement, i.e. frozen + non-frozen state. + ! This is used to allow excluding states in the middle of + ! orignal outter window, and to generate a new outter window. + ! (equals 1 if it is the bottom of outer window) + + integer :: nkp, nn, nkp2, nkp_global, ierr + integer :: i, j, k, l + real(kind=dp) :: projs(num_bands) + integer :: invindxkeep(num_bands) + ! Needed to split m_matrix_orig on different nodes + integer, dimension(0:num_nodes - 1) :: counts + integer, dimension(0:num_nodes - 1) :: displs + + if (timing_level > 1 .and. on_root) call io_stopwatch_start('dis: windows_proj', timer) + + call comms_array_split(num_kpts, counts, displs, comm) + + linner = .false. + + if (on_root) write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + if (on_root) write (stdout, '(1x,a)') & + '| Energy Windows |' + if (on_root) write (stdout, '(1x,a)') & + '| --------------- |' + if (on_root) write (stdout, '(1x,a,f10.5,a,f10.5,a)') & + '| Outer: ', dis_manifold%win_min, ' to ', dis_manifold%win_max, & + ' (eV) |' + if (dis_manifold%frozen_states) then + if (on_root) write (stdout, '(1x,a,f10.5,a,f10.5,a)') & + '| Inner: ', dis_manifold%froz_min, ' to ', dis_manifold%froz_max, & + ' (eV) |' + else + if (on_root) write (stdout, '(1x,a)') & + '| No frozen states were specified |' + endif + if (on_root) write (stdout, '(1x,a)') & + '|----------------------------------------------------------------------------|' + if (on_root) write (stdout, '(1x,a)') & + '| Projectability Windows |' + if (on_root) write (stdout, '(1x,a)') & + '| ----------------------- |' + if (on_root) write (stdout, '(1x,a,f10.5,a,f10.5,a)') & + '| Discarded: ', 0.0_dp, ' to ', dis_manifold%proj_min, & + ' |' + if (on_root) write (stdout, '(1x,a,f10.5,a,f10.5,a)') & + '| Disentangled: ', dis_manifold%proj_min, ' to ', 1.0_dp, & + ' |' + if (dis_manifold%frozen_proj) then + if (on_root) write (stdout, '(1x,a,f10.5,a,f10.5,a)') & + '| Frozen: ', dis_manifold%proj_max, ' to ', 1.0_dp, & + ' |' + else + if (on_root) write (stdout, '(1x,a)') & + '| No frozen states were specified |' + endif + if (on_root) write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + + do nkp = 1, num_kpts + ! Generate the projectability array + projs = 0.0_dp + do i = 1, num_bands + do j = 1, num_wann + projs(i) = projs(i) + real(a_matrix(i, j, nkp), dp)**2 + aimag(a_matrix(i, j, nkp))**2 + enddo + if ((projs(i) < 0.0_dp) .or. (projs(i) > 1.0_dp)) then + if (on_root) write (stdout, *) ' Error at k-point: ', nkp, ' band: ', i + if (on_root) write (stdout, 411) (eigval_opt(j, nkp), j=1, num_bands) +411 format('Bands (eV): ', 10(F10.5, 1X)) + if (on_root) write (stdout, 412) (projs(j), j=1, num_bands) +412 format('Projectability: ', 10(F10.5, 1X)) + call set_error_fatal(error, 'dis_windows_proj: projectability < 0.0 or > 1.0', comm) + return + endif + enddo + + ! Check which eigenvalues fall within the inner/outer windows + ! + ! Inside this subroutine, I just use indxkeep which is more flexible that + ! allows me to exclude states in the middle of the outer window; outside + ! of this subroutine, since I have already slimmed down the a_matrix + ! and m_matrix, so nfirstwin = 1 is fine. + nfirstwin(nkp) = 1 + indxkeep(:, nkp) = 0 + indxfroz(:, nkp) = 0 + indxnfroz(:, nkp) = 0 + lfrozen(:, nkp) = .false. + dis_manifold%lwindow(:, nkp) = .false. + j = 0 ! counter for all keep states + k = 0 ! counter for frozen states + l = 0 ! counter for non-frozen states + do i = 1, num_bands + ! exclude states outside disentanglement energy window + if ((eigval_opt(i, nkp) < dis_manifold%win_min) .or. & + (eigval_opt(i, nkp) > dis_manifold%win_max)) cycle + ! freeze high-proj states + states inside frozen energy window, i.e. their union + if ((projs(i) >= dis_manifold%proj_max) .or. & + (dis_manifold%frozen_states .and. ((eigval_opt(i, nkp) >= dis_manifold%froz_min) & + .and. (eigval_opt(i, nkp) <= dis_manifold%froz_max)))) then + j = j + 1 + ! Inside outer window, relative to bottom of outer window, however the bottom is 1 + indxkeep(j, nkp) = i + k = k + 1 + indxfroz(k, nkp) = i + lfrozen(j, nkp) = .true. + ! Relative to the total num_bands + dis_manifold%lwindow(i, nkp) = .true. + else if ((projs(i) >= dis_manifold%proj_min) .and. (projs(i) < dis_manifold%proj_max)) then + j = j + 1 + indxkeep(j, nkp) = i + l = l + 1 + indxnfroz(l, nkp) = i + ! Relative to the total num_bands + dis_manifold%lwindow(i, nkp) = .true. + end if + enddo + dis_manifold%ndimwin(nkp) = j + ndimfroz(nkp) = k + + if (j /= k + l) then + if (on_root) write (stdout, *) ' ERROR AT K-POINT: ', nkp + if (on_root) write (stdout, '(3(a,i5))') ' ndimwin: ', dis_manifold%ndimwin(nkp), & + ' ndimfroz: ', ndimfroz(nkp), ' ndimnfroz: ', l + call set_error_fatal(error, 'dis_windows_proj: (ndimfroz + ndimnfroz) /= ndimwin at this k-point', comm) + return + endif + + if (dis_manifold%ndimwin(nkp) == 0) then + if (on_root) write (stdout, *) ' ERROR AT K-POINT: ', nkp + if (on_root) write (stdout, *) ' dis_proj_min: ', dis_manifold%proj_min + if (on_root) write (stdout, *) ' EIGENVALUE projectability: [', & + minval(projs), ', ', maxval(projs), ']' + call set_error_fatal(error, 'dis_windows_proj: The outer energy window contains no eigenvalues' & + //', consider decreasing dis_proj_min/increasing dis_win_max?', comm) + return + endif + + if (dis_manifold%ndimwin(nkp) < num_wann) then + if (on_root) write (stdout, '(1x,a17,i4,a8,i3,a9,i3)') 'ERROR AT K-POINT ', & + nkp, ' ndimwin=', dis_manifold%ndimwin(nkp), ' num_wann=', num_wann + if (on_root) write (stdout, '(a)') 'Bands (eV):' + if (on_root) write (stdout, 411) (eigval_opt(j, nkp), j=1, num_bands) + if (on_root) write (stdout, '(a)') 'Projectability:' + if (on_root) write (stdout, 412) (projs(j), j=1, num_bands) + call set_error_fatal(error, 'dis_windows_proj: Energy window contains fewer states than number of target WFs' & + //', consider decreasing dis_proj_min/increasing dis_win_max?', comm) + return + endif + + if (ndimfroz(nkp) > num_wann) then + if (on_root) write (stdout, 413) nkp, ndimfroz(nkp), num_wann +413 format(' ERROR AT K-POINT ', i4, ' THERE ARE ', i2, & + ' BANDS INSIDE THE INNER WINDOW AND ONLY', i2, & + ' TARGET BANDS') + if (on_root) write (stdout, 414) (eigval_opt(indxfroz(i, nkp), nkp), i=1, ndimfroz(nkp)) +414 format('BANDS: (eV)', 10(F10.5, 1X)) + call set_error_fatal(error, 'dis_windows_proj: More states in the frozen window than target WFs', comm) + return + endif + + if (ndimfroz(nkp) > 0) linner = .true. + ! DEBUG + ! write(*,'(a,i4,a,i2,a,i2)') 'k point ',nkp, + ! & ' lowest band in outer win is # ',imin, + ! & ' # frozen states is ',ndimfroz(nkp) + ! ENDDEBUG + + ! Slim down eigval vector at present k, i.e. remove low-projectability states + do i = 1, dis_manifold%ndimwin(nkp) + j = indxkeep(i, nkp) + if (j == i) cycle + eigval_opt(i, nkp) = eigval_opt(j, nkp) + end do + eigval_opt(dis_manifold%ndimwin(nkp) + 1:num_bands, nkp) = 0.0_dp + ! slim down a_matrix + if (dis_manifold%ndimwin(nkp) .ne. num_bands) then + do j = 1, num_wann + do i = 1, dis_manifold%ndimwin(nkp) + a_matrix(i, j, nkp) = a_matrix(indxkeep(i, nkp), j, nkp) + enddo + a_matrix(dis_manifold%ndimwin(nkp) + 1:num_bands, j, nkp) = cmplx_0 + enddo + endif + ! No need to slim u_matrix_opt, it is calculated from a_matrix in dis_project(). + ! Reorder the indexes. + ! Find the reverse mapping. + invindxkeep = 0 + do i = 1, dis_manifold%ndimwin(nkp) + invindxkeep(indxkeep(i, nkp)) = i + end do + ! Reorder the indexes, to remove low-projectability states (which are excluded + ! from disentanglement) that are in the middle of high-projectability states + ! (which are included in disentanglement). So now these indexes are for the + ! slimmed matrices, instead of the original num_bands-sized matrices. + do i = 1, ndimfroz(nkp) + j = indxfroz(i, nkp) + indxfroz(i, nkp) = invindxkeep(j) + end do + indxfroz((ndimfroz(nkp) + 1):num_bands, nkp) = 0 + do i = 1, dis_manifold%ndimwin(nkp) - ndimfroz(nkp) + j = indxnfroz(i, nkp) + indxnfroz(i, nkp) = invindxkeep(j) + end do + indxnfroz((dis_manifold%ndimwin(nkp) - ndimfroz(nkp) + 1):num_bands, nkp) = 0 + + enddo + ! [k-point loop (nkp)] + + ! slim down m_matrix since some states in the middle might be removed due to + ! low projectability. I remove them here so that I can use the local variable + ! indxkeep, then I will skip the interl_slim_m step which is for removing + ! states outside of energy outer window. + ! + ! slim down m_matrix_orig + if (on_root) then + ! this is done outside of previous do loop since we need indxkeep on nn kpoint nkp2 + ! I also slim down m_matrix_orig here to be safe: make + ! sure it is consistent with m_matrix_orig_local + do nkp = 1, num_kpts + do nn = 1, nntot + nkp2 = nnlist(nkp, nn) + do j = 1, dis_manifold%ndimwin(nkp2) + do i = 1, dis_manifold%ndimwin(nkp) + m_matrix_orig(i, j, nn, nkp) = m_matrix_orig( & + indxkeep(i, nkp), indxkeep(j, nkp2), nn, nkp) + end do + end do + m_matrix_orig(dis_manifold%ndimwin(nkp) + 1:num_bands, & + dis_manifold%ndimwin(nkp2) + 1:num_bands, nn, nkp) = cmplx_0 + end do + end do + endif + ! slim down m_matrix_orig_local + do nkp = 1, counts(my_node_id) + nkp_global = nkp + displs(my_node_id) + do nn = 1, nntot + nkp2 = nnlist(nkp_global, nn) + do j = 1, dis_manifold%ndimwin(nkp2) + do i = 1, dis_manifold%ndimwin(nkp_global) + m_matrix_orig_local(i, j, nn, nkp) = m_matrix_orig_local( & + indxkeep(i, nkp_global), indxkeep(j, nkp2), nn, nkp) + end do + end do + m_matrix_orig_local(dis_manifold%ndimwin(nkp_global) + 1:num_bands, & + dis_manifold%ndimwin(nkp2) + 1:num_bands, nn, nkp) = cmplx_0 + end do + end do + + if (iprint > 1) then + if (on_root) write (stdout, '(1x,a)') & + '| K-points with Frozen States |' + if (on_root) write (stdout, '(1x,a)') & + '| --------------------------- |' + i = 0 + do nkp = 1, num_kpts + if (ndimfroz(nkp) .gt. 0) then + i = i + 1 + if (i .eq. 1) then + if (on_root) write (stdout, '(1x,a,i6)', advance='no') '|', nkp + else if ((i .gt. 1) .and. (i .lt. 12)) then + if (on_root) write (stdout, '(i6)', advance='no') nkp + else if (i .eq. 12) then + if (on_root) write (stdout, '(i6,a)') nkp, ' |' + i = 0 + endif + endif + enddo + if (i .ne. 0) then + do j = 1, 12 - i + if (on_root) write (stdout, '(6x)', advance='no') + enddo + if (on_root) write (stdout, '(a)') ' |' + endif + if (on_root) write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + endif + + if (on_root) write (stdout, '(3x,a,i4)') 'Number of target bands to extract: ', num_wann + if (iprint > 1) then + if (on_root) write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + if (on_root) write (stdout, '(1x,a)') & + '| Windows |' + if (on_root) write (stdout, '(1x,a)') & + '| ------- |' + if (on_root) write (stdout, '(1x,a)') & + '| K-point Ndimwin Ndimfroz Nfirstwin |' + if (on_root) write (stdout, '(1x,a)') & + '| ---------------------------------------------- |' + do nkp = 1, num_kpts + if (on_root) write (stdout, 415) nkp, dis_manifold%ndimwin(nkp), ndimfroz(nkp), nfirstwin(nkp) + enddo +415 format(1x, '|', 14x, i6, 7x, i6, 7x, i6, 6x, i6, 18x, '|') + if (on_root) write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + endif + + if (iprint > 2) then + if (on_root) then + write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + write (stdout, '(1x,a)') & + '| Kept bands at each K-point |' + write (stdout, '(1x,a)') & + '| ---------------------------------------------- |' + do nkp = 1, num_kpts + write (stdout, '(1x,"|")', advance="no") + do i = 1, dis_manifold%ndimwin(nkp) + write (stdout, '(1x,i0)', advance="no") indxkeep(i, nkp) + end do + write (stdout, '(1x,"|")') + end do + write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + end if + endif + + if (iprint > 2) then + if (on_root) then + write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + write (stdout, '(1x,a)') & + '| Frozen bands at each K-point |' + write (stdout, '(1x,a)') & + '| ---------------------------------------------- |' + do nkp = 1, num_kpts + write (stdout, '(1x,"|")', advance="no") + do i = 1, ndimfroz(nkp) + write (stdout, '(1x,i0)', advance="no") indxfroz(i, nkp) + end do + write (stdout, '(1x,"|")') + end do + write (stdout, '(1x,a)') & + '+----------------------------------------------------------------------------+' + end if + endif + + if (timing_level > 1) call io_stopwatch_stop('dis: windows_proj', timer) + + return + end subroutine dis_windows_proj + subroutine dis_project(a_matrix, u_matrix_opt, ndimwin, nfirstwin, num_bands, num_kpts, & num_wann, timing_level, on_root, iprint, timer, error, stdout, comm) !================================================! diff --git a/src/readwrite.F90 b/src/readwrite.F90 index b0688150..40b9cbce 100644 --- a/src/readwrite.F90 +++ b/src/readwrite.F90 @@ -681,6 +681,42 @@ subroutine w90_readwrite_read_dis_manifold(settings, eig_found, dis_manifold, er return endif endif + + ! ndimwin/lwindow are not read + + ! default not using projectability disentanglement, since it works the best + ! with AMN generated from pseudo-atomic projections. + ! However, here upon reading AMN we do not know where it comes from. + ! So we still use energy disentanglement by default. + dis_manifold%frozen_proj = .false. + call w90_readwrite_get_keyword('dis_froz_proj', found, error, comm, & + l_value=dis_manifold%frozen_proj) + if (allocated(error)) return + + ! default values for proj_min and proj_max + dis_manifold%proj_min = 0.01_dp; dis_manifold%proj_max = 0.95_dp + call w90_readwrite_get_keyword('dis_proj_min', found, error, comm, & + r_value=dis_manifold%proj_min) + if (allocated(error)) return + if (found) then + if ((dis_manifold%proj_min < 0.0_dp) .or. (dis_manifold%proj_min > 1.0_dp)) then + call set_error_input(error, 'Error: w90_readwrite_read_dis_manifold: dis_proj_min < 0.0 or > 1.0', comm) + return + endif + endif + call w90_readwrite_get_keyword('dis_proj_max', found2, error, comm, & + r_value=dis_manifold%proj_max) + if (allocated(error)) return + if (found2) then + if ((dis_manifold%proj_max < 0.0_dp) .or. (dis_manifold%proj_max > 1.0_dp)) then + call set_error_input(error, 'Error: w90_readwrite_read_dis_manifold: dis_proj_max < 0.0 or > 1.0', comm) + return + endif + endif + if (dis_manifold%proj_max < dis_manifold%proj_min) then + call set_error_input(error, 'Error: w90_readwrite_read_dis_manifold: dis_proj_max < dis_proj_min', comm) + return + endif end subroutine w90_readwrite_read_dis_manifold subroutine w90_readwrite_read_kmesh_data(settings, kmesh_input, error, comm) diff --git a/src/types.F90 b/src/types.F90 index de3a7f86..8634e2c4 100644 --- a/src/types.F90 +++ b/src/types.F90 @@ -189,6 +189,14 @@ module w90_types real(kind=dp) :: froz_max = huge(0.0_dp) !! upper bound of the disentanglement inner (frozen) window logical :: frozen_states = .false. + real(kind=dp) :: proj_min + !! lower threshold of the projectability disentanglement, below are discarded + real(kind=dp) :: proj_max + !! upper threshold of the projectability disentanglement, equal and above are frozen + logical :: frozen_states + !! whether to use energy frozen window, i.e., froz_min/froz_max + logical :: frozen_proj + !! whether to use projectability frozen window, i.e., proj_min/proj_max ! disentangle parameters ! Used by plot, hamiltonian, wannierise, postw90_common, get_oper - not read integer, allocatable :: ndimwin(:) From d16d178e1577e14583092660985a343c55138165 Mon Sep 17 00:00:00 2001 From: Junfeng Qiao Date: Fri, 7 Jul 2023 14:53:06 +0200 Subject: [PATCH 02/11] Add example 34 graphene --- doc/tutorial/graphene_bandsdiff.pdf | Bin 0 -> 58408 bytes doc/tutorial/graphene_projbands.pdf | Bin 0 -> 112971 bytes examples/example34/.gitignore | 33 +++ examples/example34/graphene.bands | 315 ++++++++++++++++++++++ examples/example34/graphene.bandsx | 6 + examples/example34/graphene.nscf | 124 +++++++++ examples/example34/graphene.plotband | 8 + examples/example34/graphene.projwfc | 12 + examples/example34/graphene.pw2wan | 7 + examples/example34/graphene.scf | 38 +++ examples/example34/graphene.win | 130 +++++++++ examples/example34/graphene_bandsdiff.gnu | 14 + examples/example34/makefile | 49 ++++ 13 files changed, 736 insertions(+) create mode 100644 doc/tutorial/graphene_bandsdiff.pdf create mode 100644 doc/tutorial/graphene_projbands.pdf create mode 100644 examples/example34/.gitignore create mode 100644 examples/example34/graphene.bands create mode 100644 examples/example34/graphene.bandsx create mode 100644 examples/example34/graphene.nscf create mode 100644 examples/example34/graphene.plotband create mode 100644 examples/example34/graphene.projwfc create mode 100644 examples/example34/graphene.pw2wan create mode 100644 examples/example34/graphene.scf create mode 100644 examples/example34/graphene.win create mode 100755 examples/example34/graphene_bandsdiff.gnu create mode 100644 examples/example34/makefile diff --git a/doc/tutorial/graphene_bandsdiff.pdf b/doc/tutorial/graphene_bandsdiff.pdf new file mode 100644 index 0000000000000000000000000000000000000000..ccab191efb9b6d9237c4eae0c0cf037496e15521 GIT binary patch literal 58408 zcmV)OK(@anP((&8F)lR4?5av(28Y+-a|L}g=dWMv9IJ_>Vma%Ev{3V59C-8-)=%d(zlzkWrV=NNmk@=`Zf 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+pw2wan.out +graphene.amn +graphene.eig +graphene.mmn +graphene.node_00000.werr +*.pdf diff --git a/examples/example34/graphene.bands b/examples/example34/graphene.bands new file mode 100644 index 00000000..e58b9b51 --- /dev/null +++ b/examples/example34/graphene.bands @@ -0,0 +1,315 @@ +&CONTROL + calculation = 'bands' + etot_conv_thr = 2.0000000000d-05 + forc_conv_thr = 1.0000000000d-04 + outdir = './out/' + prefix = 'graphene' + pseudo_dir = '../../pseudo/' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + degauss = 1.0000000000d-02 + ecutrho = 1.4700000000d+02 + ecutwfc = 3.7000000000d+01 + ibrav = 0 + nat = 2 + nbnd = 60 + nosym = .false. + ntyp = 1 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 4.0000000000d-10 + diago_full_acc = .true. +! diagonalization = 'cg' + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +ATOMIC_SPECIES +C 12.011 C.pbe-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS angstrom +C 0.0000000000 1.4202816622 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'../../pseudo/' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + degauss = 1.0000000000d-02 + ecutrho = 1.4700000000d+02 + ecutwfc = 3.7000000000d+01 + ibrav = 0 + nat = 2 + nbnd = 60 + noinv = .true. + nosym = .true. + ntyp = 1 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 4.0000000000d-10 + diago_full_acc = .true. + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 + startingpot = 'file' +/ +ATOMIC_SPECIES +C 12.011 C.pbe-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS angstrom +C 0.0000000000 1.4202816622 0.0000000000 +C 1.2300000000 0.7101408311 0.0000000000 +CELL_PARAMETERS angstrom + 2.4600000000 0.0000000000 0.0000000000 + -1.2300000000 2.1304224933 0.0000000000 + 0.0000000000 0.0000000000 20.0000000000 +K_POINTS crystal +81 + 0.00000000 0.00000000 0.00000000 1.234568e-02 + 0.00000000 0.11111111 0.00000000 1.234568e-02 + 0.00000000 0.22222222 0.00000000 1.234568e-02 + 0.00000000 0.33333333 0.00000000 1.234568e-02 + 0.00000000 0.44444444 0.00000000 1.234568e-02 + 0.00000000 0.55555556 0.00000000 1.234568e-02 + 0.00000000 0.66666667 0.00000000 1.234568e-02 + 0.00000000 0.77777778 0.00000000 1.234568e-02 + 0.00000000 0.88888889 0.00000000 1.234568e-02 + 0.11111111 0.00000000 0.00000000 1.234568e-02 + 0.11111111 0.11111111 0.00000000 1.234568e-02 + 0.11111111 0.22222222 0.00000000 1.234568e-02 + 0.11111111 0.33333333 0.00000000 1.234568e-02 + 0.11111111 0.44444444 0.00000000 1.234568e-02 + 0.11111111 0.55555556 0.00000000 1.234568e-02 + 0.11111111 0.66666667 0.00000000 1.234568e-02 + 0.11111111 0.77777778 0.00000000 1.234568e-02 + 0.11111111 0.88888889 0.00000000 1.234568e-02 + 0.22222222 0.00000000 0.00000000 1.234568e-02 + 0.22222222 0.11111111 0.00000000 1.234568e-02 + 0.22222222 0.22222222 0.00000000 1.234568e-02 + 0.22222222 0.33333333 0.00000000 1.234568e-02 + 0.22222222 0.44444444 0.00000000 1.234568e-02 + 0.22222222 0.55555556 0.00000000 1.234568e-02 + 0.22222222 0.66666667 0.00000000 1.234568e-02 + 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0.00000000 1.234568e-02 + 0.77777778 0.44444444 0.00000000 1.234568e-02 + 0.77777778 0.55555556 0.00000000 1.234568e-02 + 0.77777778 0.66666667 0.00000000 1.234568e-02 + 0.77777778 0.77777778 0.00000000 1.234568e-02 + 0.77777778 0.88888889 0.00000000 1.234568e-02 + 0.88888889 0.00000000 0.00000000 1.234568e-02 + 0.88888889 0.11111111 0.00000000 1.234568e-02 + 0.88888889 0.22222222 0.00000000 1.234568e-02 + 0.88888889 0.33333333 0.00000000 1.234568e-02 + 0.88888889 0.44444444 0.00000000 1.234568e-02 + 0.88888889 0.55555556 0.00000000 1.234568e-02 + 0.88888889 0.66666667 0.00000000 1.234568e-02 + 0.88888889 0.77777778 0.00000000 1.234568e-02 + 0.88888889 0.88888889 0.00000000 1.234568e-02 diff --git a/examples/example34/graphene.plotband b/examples/example34/graphene.plotband new file mode 100644 index 00000000..483a6ada --- /dev/null +++ b/examples/example34/graphene.plotband @@ -0,0 +1,8 @@ +graphene.bands.dat +1 2 3 4 5 6 7 8 +-21.9130 39.9100 +graphene.plotband.gnu.dat +graphene.plotband.ps +-2.3043 +5.0 -2.3043 +graphene.projbands.gnu diff --git a/examples/example34/graphene.projwfc b/examples/example34/graphene.projwfc new file mode 100644 index 00000000..8d6c285b --- /dev/null +++ b/examples/example34/graphene.projwfc @@ -0,0 +1,12 @@ +&PROJWFC + deltae = 2.0000000000d-01 + kresolveddos = .false. + lbinary_data = .false. + lsym = .false. + lwrite_overlaps = .false. + outdir = './out/' + plotboxes = .false. + prefix = 'graphene' + tdosinboxes = .false. + filproj = 'graphene.bands.dat.proj' +/ diff --git a/examples/example34/graphene.pw2wan b/examples/example34/graphene.pw2wan new file mode 100644 index 00000000..e961b127 --- /dev/null +++ b/examples/example34/graphene.pw2wan @@ -0,0 +1,7 @@ +&INPUTPP +! use pseudo-atomic-orbital projection + atom_proj = .true. + outdir = './out/' + prefix = 'graphene' + seedname = 'graphene' +/ diff --git a/examples/example34/graphene.scf b/examples/example34/graphene.scf new file mode 100644 index 00000000..caf0e302 --- /dev/null +++ b/examples/example34/graphene.scf @@ -0,0 +1,38 @@ +&CONTROL + calculation = 'scf' + etot_conv_thr = 2.0000000000d-05 + forc_conv_thr = 1.0000000000d-04 + outdir = './out/' + prefix = 'graphene' + pseudo_dir = '../../pseudo/' + tprnfor = .true. + tstress = .true. + verbosity = 'high' +/ +&SYSTEM + degauss = 1.0000000000d-02 + ecutrho = 1.4700000000d+02 + ecutwfc = 3.7000000000d+01 + ibrav = 0 + nat = 2 + nosym = .false. + ntyp = 1 + occupations = 'smearing' + smearing = 'cold' +/ +&ELECTRONS + conv_thr = 4.0000000000d-10 + electron_maxstep = 80 + mixing_beta = 4.0000000000d-01 +/ +ATOMIC_SPECIES +C 12.011 C.pbe-n-kjpaw_psl.0.1.UPF +ATOMIC_POSITIONS angstrom +C 0.0000000000 1.4202816622 0.0000000000 +C 1.2300000000 0.7101408311 0.0000000000 +K_POINTS automatic +9 9 1 0 0 0 +CELL_PARAMETERS angstrom + 2.4600000000 0.0000000000 0.0000000000 + -1.2300000000 2.1304224933 0.0000000000 + 0.0000000000 0.0000000000 20.0000000000 diff --git a/examples/example34/graphene.win b/examples/example34/graphene.win new file mode 100644 index 00000000..49bce33f --- /dev/null +++ b/examples/example34/graphene.win @@ -0,0 +1,130 @@ +num_wann = 8 +num_bands = 60 + +! use pseudo-atomic orbital projection +auto_projections = .true. + +! enable projectability disentanglement +dis_froz_proj = .true. +dis_proj_max = 0.85 +dis_proj_min = 0.01 + +! you can also enable energy window disentanglement, which +! will also freeze states inside inner window, so that those +! states are always reproduced. +fermi_energy = -2.3043 +! dis_froz_max = 0.5 + +num_iter = 4000 +conv_tol = 2.0000000000d-10 +conv_window = 3 +dis_num_iter = 4000 +dis_conv_tol = 2.0000000000d-10 + +mp_grid = 9, 9, 1 + +! restart = plot +bands_plot = .true. + +begin unit_cell_cart +ang + 2.4600000000 0.0000000000 0.0000000000 + -1.2300000000 2.1304224933 0.0000000000 + 0.0000000000 0.0000000000 20.0000000000 +end unit_cell_cart + +begin atoms_cart +ang +C 0.0000000000 1.4202816622 0.0000000000 +C 1.2300000000 0.7101408311 0.0000000000 +end atoms_cart + +begin kpoint_path +G 0.0000000000 0.0000000000 0.0000000000 M 0.5000000000 0.0000000000 0.0000000000 +M 0.5000000000 0.0000000000 0.0000000000 K 0.3333333333 0.3333333333 0.0000000000 +K 0.3333333333 0.3333333333 0.0000000000 G 0.0000000000 0.0000000000 0.0000000000 +end kpoint_path + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.11111111 0.00000000 + 0.00000000 0.22222222 0.00000000 + 0.00000000 0.33333333 0.00000000 + 0.00000000 0.44444444 0.00000000 + 0.00000000 0.55555556 0.00000000 + 0.00000000 0.66666667 0.00000000 + 0.00000000 0.77777778 0.00000000 + 0.00000000 0.88888889 0.00000000 + 0.11111111 0.00000000 0.00000000 + 0.11111111 0.11111111 0.00000000 + 0.11111111 0.22222222 0.00000000 + 0.11111111 0.33333333 0.00000000 + 0.11111111 0.44444444 0.00000000 + 0.11111111 0.55555556 0.00000000 + 0.11111111 0.66666667 0.00000000 + 0.11111111 0.77777778 0.00000000 + 0.11111111 0.88888889 0.00000000 + 0.22222222 0.00000000 0.00000000 + 0.22222222 0.11111111 0.00000000 + 0.22222222 0.22222222 0.00000000 + 0.22222222 0.33333333 0.00000000 + 0.22222222 0.44444444 0.00000000 + 0.22222222 0.55555556 0.00000000 + 0.22222222 0.66666667 0.00000000 + 0.22222222 0.77777778 0.00000000 + 0.22222222 0.88888889 0.00000000 + 0.33333333 0.00000000 0.00000000 + 0.33333333 0.11111111 0.00000000 + 0.33333333 0.22222222 0.00000000 + 0.33333333 0.33333333 0.00000000 + 0.33333333 0.44444444 0.00000000 + 0.33333333 0.55555556 0.00000000 + 0.33333333 0.66666667 0.00000000 + 0.33333333 0.77777778 0.00000000 + 0.33333333 0.88888889 0.00000000 + 0.44444444 0.00000000 0.00000000 + 0.44444444 0.11111111 0.00000000 + 0.44444444 0.22222222 0.00000000 + 0.44444444 0.33333333 0.00000000 + 0.44444444 0.44444444 0.00000000 + 0.44444444 0.55555556 0.00000000 + 0.44444444 0.66666667 0.00000000 + 0.44444444 0.77777778 0.00000000 + 0.44444444 0.88888889 0.00000000 + 0.55555556 0.00000000 0.00000000 + 0.55555556 0.11111111 0.00000000 + 0.55555556 0.22222222 0.00000000 + 0.55555556 0.33333333 0.00000000 + 0.55555556 0.44444444 0.00000000 + 0.55555556 0.55555556 0.00000000 + 0.55555556 0.66666667 0.00000000 + 0.55555556 0.77777778 0.00000000 + 0.55555556 0.88888889 0.00000000 + 0.66666667 0.00000000 0.00000000 + 0.66666667 0.11111111 0.00000000 + 0.66666667 0.22222222 0.00000000 + 0.66666667 0.33333333 0.00000000 + 0.66666667 0.44444444 0.00000000 + 0.66666667 0.55555556 0.00000000 + 0.66666667 0.66666667 0.00000000 + 0.66666667 0.77777778 0.00000000 + 0.66666667 0.88888889 0.00000000 + 0.77777778 0.00000000 0.00000000 + 0.77777778 0.11111111 0.00000000 + 0.77777778 0.22222222 0.00000000 + 0.77777778 0.33333333 0.00000000 + 0.77777778 0.44444444 0.00000000 + 0.77777778 0.55555556 0.00000000 + 0.77777778 0.66666667 0.00000000 + 0.77777778 0.77777778 0.00000000 + 0.77777778 0.88888889 0.00000000 + 0.88888889 0.00000000 0.00000000 + 0.88888889 0.11111111 0.00000000 + 0.88888889 0.22222222 0.00000000 + 0.88888889 0.33333333 0.00000000 + 0.88888889 0.44444444 0.00000000 + 0.88888889 0.55555556 0.00000000 + 0.88888889 0.66666667 0.00000000 + 0.88888889 0.77777778 0.00000000 + 0.88888889 0.88888889 0.00000000 +end kpoints diff --git a/examples/example34/graphene_bandsdiff.gnu b/examples/example34/graphene_bandsdiff.gnu new file mode 100755 index 00000000..34276d54 --- /dev/null +++ b/examples/example34/graphene_bandsdiff.gnu @@ -0,0 +1,14 @@ +#!/usr/bin/env -S gnuplot -p +set terminal pdf enhanced color dashed lw 1 size 6in,9in +set output "graphene_bandsdiff.pdf" +set size ratio 1.5 +fermi = -2.3043 +# set style data dots +set nokey +set xrange [0: 4.02877] +set yrange [(-22.91167 - fermi) : (23.53815 - fermi)] +set arrow from 1.47463, (-22.91167 - fermi) to 1.47463, (23.53815 - fermi) nohead +set arrow from 2.32601, (-22.91167 - fermi) to 2.32601, (23.53815 - fermi) nohead +set xtics ("G" 0.00000,"M" 1.47463,"K" 2.32601,"G" 4.02877) +# scale QE x-axis to be consistent with w90 +plot "graphene.bands.dat.gnu" u ($1*2.554):($2 - fermi) w l title "QE", "graphene_band.dat" u 1:($2 - fermi) w l title "W90" diff --git a/examples/example34/makefile b/examples/example34/makefile new file mode 100644 index 00000000..ef23f2bf --- /dev/null +++ b/examples/example34/makefile @@ -0,0 +1,49 @@ +outfiles := bands.out \ +bandsx.out \ +graphene.bands.dat \ +graphene.bands.dat.gnu \ +graphene.bands.dat.proj \ +graphene.bands.dat.proj.projwfc_up \ +graphene.bands.dat.rap \ +graphene.pdos_atm\#1\(C\)_wfc\#1\(s\) \ +graphene.pdos_atm\#1\(C\)_wfc\#2\(p\) \ +graphene.pdos_atm\#2\(C\)_wfc\#1\(s\) \ +graphene.pdos_atm\#2\(C\)_wfc\#2\(p\) \ +graphene.pdos_tot \ +graphene.plotband.gnu \ +graphene.plotband.pdf \ +graphene.plotband.ps \ +graphene.projbands.gnu \ +graphene.projbands.gnu_projected.pdf \ +graphene.projbands.gnu_projected.ps \ +out/ \ +plotband.out \ +projwfc.out \ +scf.out \ +CRASH \ +graphene.plotband.gnu.dat \ +graphene.werr \ +graphene.wout \ +nscf.out \ +pw2wan.out \ +graphene.amn \ +graphene.eig \ +graphene.mmn \ +graphene.node_00000.werr \ +graphene_bandsdiff.pdf + +infiles := graphene.bands \ +graphene.bandsx \ +graphene.nscf \ +graphene.plotband \ +graphene.projwfc \ +graphene.pw2wan \ +graphene.scf \ +graphene.win + +default: + @echo "Usage: make clean" + +clean: + echo "Cleaning up..." + rm -r $(outfiles) From d798f6a19db7717624cbd6ab3962fad3e230d613 Mon Sep 17 00:00:00 2001 From: Junfeng Qiao Date: Fri, 7 Jul 2023 16:53:43 +0200 Subject: [PATCH 03/11] Add example 35 silicon --- doc/tutorial/silicon_bandsdiff.pdf | Bin 0 -> 82169 bytes examples/example35/.gitignore | 33 + examples/example35/ext_proj/Si.dat | 1143 ++++++++++++++++++++++ examples/example35/makefile | 49 + examples/example35/silicon.bands | 489 +++++++++ examples/example35/silicon.bandsx | 6 + examples/example35/silicon.nscf | 1040 ++++++++++++++++++++ examples/example35/silicon.projwfc | 11 + examples/example35/silicon.pw2wan | 15 + examples/example35/silicon.scf | 35 + examples/example35/silicon.win | 1048 ++++++++++++++++++++ examples/example35/silicon_bandsdiff.gnu | 17 + 12 files changed, 3886 insertions(+) create mode 100644 doc/tutorial/silicon_bandsdiff.pdf create mode 100644 examples/example35/.gitignore create mode 100644 examples/example35/ext_proj/Si.dat create mode 100644 examples/example35/makefile create mode 100644 examples/example35/silicon.bands create mode 100644 examples/example35/silicon.bandsx create mode 100644 examples/example35/silicon.nscf create mode 100644 examples/example35/silicon.projwfc create mode 100644 examples/example35/silicon.pw2wan create mode 100644 examples/example35/silicon.scf create mode 100644 examples/example35/silicon.win create mode 100755 examples/example35/silicon_bandsdiff.gnu diff --git a/doc/tutorial/silicon_bandsdiff.pdf b/doc/tutorial/silicon_bandsdiff.pdf new file mode 100644 index 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