diff --git a/docs/docs/parameters/postw90-global-parameters.csv b/docs/docs/parameters/postw90-global-parameters.csv index 5957fa06c..2144fcc8a 100644 --- a/docs/docs/parameters/postw90-global-parameters.csv +++ b/docs/docs/parameters/postw90-global-parameters.csv @@ -17,4 +17,5 @@ uHu_formatted,L,"Read a formatted `seedname.uHu` file" spn_formatted,L,"Read a formatted `seedname.spn` file" berry_curv_unit,S,"Unit of Berry curvature" transl_inv,L,"Use Marzari-Vanderbilt formula for wannier centres" -transl_inv_full,L,"Use translationally-invariant formula for position-related matrix elements" \ No newline at end of file +transl_inv_full,L,"Use translationally-invariant formula for position-related matrix elements" +order_b_vectors,L,"Determines whether to sort b vectors or not. Must be true for translation invariance" diff --git a/docs/docs/parameters/w90-job-parameters.csv b/docs/docs/parameters/w90-job-parameters.csv index 02f2e1300..9bd7cf6ec 100644 --- a/docs/docs/parameters/w90-job-parameters.csv +++ b/docs/docs/parameters/w90-job-parameters.csv @@ -15,3 +15,4 @@ translate_home_cell,L,"To translate final Wannier centres to home unit cell when write_xyz,L,"To write atomic positions and final centres in xyz file format" write_vdw_data,L,"To write data for futher processing by w90vdw utility" write_hr_diag,L,"To write the diagonal elements of the Hamiltonian in the Wannier basis to `seedname.wout` (in eV)" +order_b_vectors,L,"Determines whether to sort b vectors or not. Must be true for Stengel-Spaldin functional" diff --git a/src/library_interface.F90 b/src/library_interface.F90 index d26ff8434..8a22b73bb 100644 --- a/src/library_interface.F90 +++ b/src/library_interface.F90 @@ -485,6 +485,15 @@ subroutine w90_input_reader(common_data, istdout, istderr, ierr) common_data%gamma_only, common_data%lsitesymmetry, & common_data%use_bloch_phases, common_data%seedname, & istdout, error, common_data%comm) + + ! check + if ((.not. common_data%kmesh_input%order_b_vectors) .and. & + common_data%wann_control%use_ss_functional) then + call set_error_input(error, 'Error: If use_ss_functional is true, & + order_b_vector must be true. ', common_data%comm) + return + endif + if (allocated(error)) then call prterr(error, ierr, istdout, istderr, common_data%comm) return @@ -870,7 +879,9 @@ subroutine w90_create_kmesh(common_data, istdout, istderr, ierr) endif if (.not. common_data%gamma_only) then - call kmesh_sort(common_data%kmesh_info, common_data%num_kpts, error, common_data%comm) + if (common_data%kmesh_input%order_b_vectors) then + call kmesh_sort(common_data%kmesh_info, common_data%num_kpts, error, common_data%comm) + endif if (allocated(error)) then call prterr(error, ierr, istdout, istderr, common_data%comm) return diff --git a/src/postw90/postw90.F90 b/src/postw90/postw90.F90 index 798028528..dd5cbf2f1 100644 --- a/src/postw90/postw90.F90 +++ b/src/postw90/postw90.F90 @@ -311,7 +311,9 @@ program postw90 num_kpts, gamma_only, stdout, timer, error, comm) if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm) - call kmesh_sort(kmesh_info, num_kpts, error, comm) + if (kmesh_data%order_b_vectors) then + call kmesh_sort(kmesh_info, num_kpts, error, comm) + endif if (allocated(error)) call print_error_halt(error, ierr, stdout, stderr, comm) if (on_root) then diff --git a/src/postw90/postw90_readwrite.F90 b/src/postw90/postw90_readwrite.F90 index 2af86af36..9361f4ccd 100644 --- a/src/postw90/postw90_readwrite.F90 +++ b/src/postw90/postw90_readwrite.F90 @@ -258,6 +258,14 @@ subroutine w90_postw90_readwrite_read(settings, ws_region, w90_system, exclude_b if (allocated(error)) return call w90_readwrite_read_atoms(settings, atom_data, real_lattice, bohr, error, comm) if (allocated(error)) return + + ! check + if (pw90_berry%transl_inv_full .and. (.not. kmesh_input%order_b_vectors)) then + call set_error_input(error, 'Error: If transl_inv_full is true, & + order_b_vector must be true. ', comm) + return + endif + end subroutine w90_postw90_readwrite_read subroutine w90_postw90_readwrite_readall(settings, w90_system, dis_manifold, fermi_energy_list, & @@ -386,6 +394,7 @@ subroutine w90_postw90_readwrite_readall(settings, w90_system, dis_manifold, fer pw90_extra_io%global_kmesh_set, & pw90_extra_io%global_kmesh, error, comm) if (allocated(error)) return + end subroutine w90_postw90_readwrite_readall !================================================! diff --git a/src/readwrite.F90 b/src/readwrite.F90 index 62f00b1a8..c75525ad5 100644 --- a/src/readwrite.F90 +++ b/src/readwrite.F90 @@ -865,6 +865,10 @@ subroutine w90_readwrite_read_kmesh_data(settings, kmesh_input, error, comm) kmesh_input%max_shells_aux = 6 endif + call w90_readwrite_get_keyword(settings, 'order_b_vectors', found, error, comm, & + l_value=kmesh_input%order_b_vectors) + if (allocated(error)) return + call w90_readwrite_get_keyword(settings, 'kmesh_tol', found, error, comm, & r_value=kmesh_input%tol) if (allocated(error)) return @@ -1242,6 +1246,7 @@ subroutine w90_readwrite_clear_keywords(settings, comm) call w90_readwrite_get_keyword(settings, 'guiding_centres', found, error, comm) call w90_readwrite_get_keyword(settings, 'higher_order_n', found, error, comm) call w90_readwrite_get_keyword(settings, 'higher_order_nearest_shells', found, error, comm) + call w90_readwrite_get_keyword(settings, 'order_b_vectors', found, error, comm) call w90_readwrite_get_keyword(settings, 'hr_cutoff', found, error, comm) call w90_readwrite_get_keyword(settings, 'hr_plot', found, error, comm) call w90_readwrite_get_keyword(settings, 'iprint', found, error, comm) diff --git a/src/types.F90 b/src/types.F90 index d26733080..7e57400a1 100644 --- a/src/types.F90 +++ b/src/types.F90 @@ -127,6 +127,7 @@ module w90_types integer :: num_nnmax_h ! 2*n(4n*2 + 15n + 17)/6 integer :: higher_order_n = 1 logical :: higher_order_nearest_shells = .false. ! experimental feature + logical :: order_b_vectors = .false. ! Determines whether to order the b-vectors !! A simpler algorithm of determining bvectors logical :: skip_B1_tests = .false. !! do not check the B1 condition diff --git a/test-suite/checkpoints/example02/lead.chk.fmt.bz2 b/test-suite/checkpoints/example02/lead.chk.fmt.bz2 index 09c90aac0..bbd027f2f 100644 Binary files a/test-suite/checkpoints/example02/lead.chk.fmt.bz2 and b/test-suite/checkpoints/example02/lead.chk.fmt.bz2 differ diff --git a/test-suite/checkpoints/fe_postw90/Fe.uHu.bz2 b/test-suite/checkpoints/fe_postw90/Fe.uHu.bz2 index f9816db01..faa6d86fe 100644 Binary files a/test-suite/checkpoints/fe_postw90/Fe.uHu.bz2 and b/test-suite/checkpoints/fe_postw90/Fe.uHu.bz2 differ diff --git a/test-suite/checkpoints/fe_postw90_transl_inv/Fe.amn b/test-suite/checkpoints/fe_postw90_transl_inv/Fe.amn new file mode 100644 index 000000000..426e0bb81 --- /dev/null +++ b/test-suite/checkpoints/fe_postw90_transl_inv/Fe.amn @@ -0,0 +1,4034 @@ + Created on 27Mar2017 at 18:44: 4 + 28 8 18 + 1 1 1 0.000000000091 0.000000000056 + 2 1 1 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and b/test-suite/checkpoints/fe_postw90_transl_inv/Fe.chk.fmt.bz2 differ diff --git a/test-suite/checkpoints/fe_postw90_transl_inv/Fe.eig b/test-suite/checkpoints/fe_postw90_transl_inv/Fe.eig new file mode 100644 index 000000000..85236d70a --- /dev/null +++ b/test-suite/checkpoints/fe_postw90_transl_inv/Fe.eig @@ -0,0 +1,224 @@ + 1 1 4.434140037016 + 2 1 4.555761170981 + 3 1 10.295420738105 + 4 1 10.323159514864 + 5 1 10.354638861124 + 6 1 11.463782677760 + 7 1 11.472310805955 + 8 1 12.329410496680 + 9 1 12.350676157185 + 10 1 12.382429275928 + 11 1 14.361228826658 + 12 1 14.362352853138 + 13 1 38.502883344511 + 14 1 38.502884668532 + 15 1 38.503094721118 + 16 1 38.877470223741 + 17 1 38.877514540505 + 18 1 38.877515756160 + 19 1 44.245771978613 + 20 1 44.305607353209 + 21 1 44.376187004172 + 22 1 44.563258833849 + 23 1 44.563492338129 + 24 1 44.618835403934 + 25 1 44.619557286554 + 26 1 45.353101502399 + 27 1 45.419565717157 + 28 1 45.479183771424 + 1 2 7.885391164076 + 2 2 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15.027615231001 + 11 8 22.450522359662 + 12 8 22.510235986932 + 13 8 22.658051168915 + 14 8 22.798015407089 + 15 8 22.857643090836 + 16 8 22.902810418658 + 17 8 30.356075046718 + 18 8 30.356601201643 + 19 8 31.184996176953 + 20 8 31.185203283025 + 21 8 31.902772540487 + 22 8 33.108197218108 + 23 8 55.520531568941 + 24 8 55.616213558573 + 25 8 61.414392582267 + 26 8 61.434046155417 + 27 8 61.456591879905 + 28 8 61.768209735892 diff --git a/test-suite/checkpoints/fe_postw90_transl_inv/Fe.mmn.bz2 b/test-suite/checkpoints/fe_postw90_transl_inv/Fe.mmn.bz2 new file mode 100644 index 000000000..0283227b8 Binary files /dev/null and b/test-suite/checkpoints/fe_postw90_transl_inv/Fe.mmn.bz2 differ diff --git a/test-suite/checkpoints/fe_postw90_transl_inv/Fe.uHu.bz2 b/test-suite/checkpoints/fe_postw90_transl_inv/Fe.uHu.bz2 new file mode 100644 index 000000000..f9816db01 Binary files /dev/null and b/test-suite/checkpoints/fe_postw90_transl_inv/Fe.uHu.bz2 differ diff --git a/test-suite/checkpoints/fe_postw90_transl_inv/Fe.win b/test-suite/checkpoints/fe_postw90_transl_inv/Fe.win new file mode 100644 index 000000000..f40aca184 --- /dev/null +++ b/test-suite/checkpoints/fe_postw90_transl_inv/Fe.win @@ -0,0 +1,61 @@ +num_bands = 28 +num_wann = 18 + +dis_win_min = -8.0d0 +dis_win_max = 70.0d0 +dis_froz_min = -8.0d0 +dis_froz_max = 30.0d0 +dis_num_iter = 500 + +num_iter = 200 +dis_mix_ratio = 1.0 + +spinors = true +begin projections +Fe: sp3d2;dxy;dxz;dyz +end projections + +fermi_energy = 12.6279 + +berry = true +berry_task = ahc+morb +berry_kmesh = 10 10 10 + +!kpath = true +!kpath_task = bands+morb +!kpath_num_points=500 +begin kpoint_path +G 0.0000 0.0000 0.0000 H 0.500 -0.5000 -0.5000 +H 0.500 -0.5000 -0.5000 P 0.7500 0.2500 -0.2500 +end kpoint_path + +#kslice = true +#kslice_task = morb+fermi_lines +#kslice_2dkmesh = 50 50 +#kslice_corner = 0.0 0.0 0.0 +#kslice_b1 = 0.5 -0.5 -0.5 +#kslice_b2 = 0.5 0.5 0.5 + +begin unit_cell_cart +bohr + 2.71175 2.71175 2.71175 +-2.71175 2.71175 2.71175 +-2.71175 -2.71175 2.71175 +end unit_cell_cart + +begin atoms_frac +Fe 0.000 0.000 0.000 +end atoms_frac + +mp_grid = 2 2 2 + +begin kpoints + 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.50000000 + 0.00000000 0.50000000 0.00000000 + 0.00000000 0.50000000 0.50000000 + 0.50000000 0.00000000 0.00000000 + 0.50000000 0.00000000 0.50000000 + 0.50000000 0.50000000 0.00000000 + 0.50000000 0.50000000 0.50000000 +end kpoints diff --git a/test-suite/checkpoints/fe_postw90_transl_inv/Makefile b/test-suite/checkpoints/fe_postw90_transl_inv/Makefile new file mode 100644 index 000000000..c822a1c8a --- /dev/null +++ b/test-suite/checkpoints/fe_postw90_transl_inv/Makefile @@ -0,0 +1,8 @@ +all: $(patsubst %.win, %.chk.fmt.bz2, $(wildcard *.win)) + +%.chk.fmt.bz2: %.win + $(eval SEEDNAME:=$(patsubst %.win, %, $<)) + echo $(SEEDNAME) + ../../../wannier90.x $< && ../../../w90chk2chk.x -u2f $(SEEDNAME) && bzip2 $(SEEDNAME).chk.fmt && rm $(SEEDNAME).chk + +.PHONY: all \ No newline at end of file diff --git a/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.chk.fmt.bz2 b/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.chk.fmt.bz2 index 5112b58b2..5aaa75509 120000 --- a/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.chk.fmt.bz2 +++ b/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.chk.fmt.bz2 @@ -1 +1 @@ -../../checkpoints/fe_postw90/Fe.chk.fmt.bz2 \ No newline at end of file +../../checkpoints/fe_postw90_transl_inv/Fe.chk.fmt.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.mmn.bz2 b/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.mmn.bz2 index cded573a5..9e2bb9f45 120000 --- a/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.mmn.bz2 +++ b/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.mmn.bz2 @@ -1 +1 @@ -../../checkpoints/fe_postw90/Fe.mmn.bz2 \ No newline at end of file +../../checkpoints/fe_postw90_transl_inv/Fe.mmn.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.uHu.bz2 b/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.uHu.bz2 index d1caae8b3..2377f9ff1 120000 --- a/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.uHu.bz2 +++ b/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.uHu.bz2 @@ -1 +1 @@ -../../checkpoints/fe_postw90/Fe.uHu.bz2 \ No newline at end of file +../../checkpoints/fe_postw90_transl_inv/Fe.uHu.bz2 \ No newline at end of file diff --git a/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.win b/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.win index 8cd714a07..2005be18d 100644 --- a/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.win +++ b/test-suite/tests/testpostw90_fe_morb_transl_inv/Fe.win @@ -26,6 +26,7 @@ berry_task = morb berry_kmesh = 10 10 10 transl_inv_full = .true. +order_b_vectors = .true. !kpath = true !kpath_task = bands+morb diff --git a/test-suite/tests/testpostw90_fe_morb_transl_inv_higher/Fe.win b/test-suite/tests/testpostw90_fe_morb_transl_inv_higher/Fe.win index df9e5e186..6f7f39d23 100644 --- a/test-suite/tests/testpostw90_fe_morb_transl_inv_higher/Fe.win +++ b/test-suite/tests/testpostw90_fe_morb_transl_inv_higher/Fe.win @@ -36,6 +36,7 @@ fermi_energy = 12.6631 transl_inv = F transl_inv_full=T +order_b_vectors = .true. higher_order_n=2 begin kpoints diff --git a/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.sHu.bz2 b/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.sHu.bz2 index 8f5e1c104..665925a15 100644 Binary files a/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.sHu.bz2 and b/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.sHu.bz2 differ diff --git a/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.sIu.bz2 b/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.sIu.bz2 index 5b406009a..342129a57 100644 Binary files a/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.sIu.bz2 and b/test-suite/tests/testpostw90_pt_shc_ryoo/Pt.sIu.bz2 differ diff --git a/test-suite/tests/testpostw90_pt_shc_ryoo_transl_inv/Pt.win b/test-suite/tests/testpostw90_pt_shc_ryoo_transl_inv/Pt.win index 534c5b1d7..991d813c2 100644 --- a/test-suite/tests/testpostw90_pt_shc_ryoo_transl_inv/Pt.win +++ b/test-suite/tests/testpostw90_pt_shc_ryoo_transl_inv/Pt.win @@ -21,6 +21,7 @@ kubo_freq_max = 7.00 kubo_freq_step = 0.1 transl_inv_full = .true. +order_b_vectors = .true. use_ws_distance=.true. shc_gamma=1 diff --git a/test-suite/tests/testpostw90_te_gyrotropic_K/Te.uHu.bz2 b/test-suite/tests/testpostw90_te_gyrotropic_K/Te.uHu.bz2 index bd43d6baf..e8ee6ed04 100644 Binary files a/test-suite/tests/testpostw90_te_gyrotropic_K/Te.uHu.bz2 and b/test-suite/tests/testpostw90_te_gyrotropic_K/Te.uHu.bz2 differ diff --git a/test-suite/tests/testw90_bvec/benchmark.out.default.inp=lead.win b/test-suite/tests/testw90_bvec/benchmark.out.default.inp=lead.win index f20b092ce..5bf659148 100644 --- a/test-suite/tests/testw90_bvec/benchmark.out.default.inp=lead.win +++ b/test-suite/tests/testw90_bvec/benchmark.out.default.inp=lead.win @@ -1,514 +1,514 @@ - written on 29May2024 at 16:06:27 + written on 29Mar2022 at 16:40:07 64 8 0.31728660875262 0.31728660875262 0.31728660875262 1.24167096930768 -0.31728660875262 -0.31728660875262 0.31728660875262 1.24167096930768 -0.31728660875262 0.31728660875262 -0.31728660875262 1.24167096930768 -0.31728660875262 0.31728660875262 0.31728660875262 1.24167096930768 + 0.31728660875262 -0.31728660875262 0.31728660875262 1.24167096930768 -0.31728660875262 -0.31728660875262 -0.31728660875262 1.24167096930768 0.31728660875262 0.31728660875262 -0.31728660875262 1.24167096930768 - 0.31728660875262 -0.31728660875262 0.31728660875262 1.24167096930768 0.31728660875262 -0.31728660875262 -0.31728660875262 1.24167096930768 + -0.31728660875262 -0.31728660875262 -0.31728660875262 1.24167096930768 0.31728660875262 0.31728660875262 0.31728660875262 1.24167096930768 -0.31728660875262 -0.31728660875262 0.31728660875262 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-0.31728660875262 0.31728660875262 -0.31728660875262 1.24167096930768 - -0.31728660875262 0.31728660875262 0.31728660875262 1.24167096930768 - -0.31728660875262 -0.31728660875262 -0.31728660875262 1.24167096930768 - 0.31728660875262 0.31728660875262 -0.31728660875262 1.24167096930768 - 0.31728660875262 -0.31728660875262 0.31728660875262 1.24167096930768 - 0.31728660875262 -0.31728660875262 -0.31728660875262 1.24167096930768 diff --git a/test-suite/tests/testw90_example36/silicon.win b/test-suite/tests/testw90_example36/silicon.win index 3b49775dc..d949e8639 100644 --- a/test-suite/tests/testw90_example36/silicon.win +++ b/test-suite/tests/testw90_example36/silicon.win @@ -12,6 +12,7 @@ num_print_cycles = 10 length_unit = bohr use_ss_functional = .true. +order_b_vectors = .true. begin projections !! !! Bond-centred s-orbitals diff --git a/test-suite/tests/testw90_knbo3_higher_stengel_spaldin/knbo3.win b/test-suite/tests/testw90_knbo3_higher_stengel_spaldin/knbo3.win index 79223e2dc..b4618e9a3 100644 --- a/test-suite/tests/testw90_knbo3_higher_stengel_spaldin/knbo3.win +++ b/test-suite/tests/testw90_knbo3_higher_stengel_spaldin/knbo3.win @@ -3,6 +3,7 @@ num_bands = 15 exclude_bands = 1-5, 21-36 higher_order_n = 2 use_ss_functional = .true. +order_b_vectors = .true. guiding_centres = .true. conv_window = 5 diff --git a/test-suite/tests/testw90_nnkpt6/wannier.win b/test-suite/tests/testw90_nnkpt6/wannier.win index 2ed6250e5..e83574948 100644 --- a/test-suite/tests/testw90_nnkpt6/wannier.win +++ b/test-suite/tests/testw90_nnkpt6/wannier.win @@ -1,5 +1,6 @@ num_wann = 18 higher_order_n = 3 +order_b_vectors = .true. begin unit_cell_cart bohr diff --git a/test-suite/tests/testw90_nnkpt7/wannier.win b/test-suite/tests/testw90_nnkpt7/wannier.win index 3f674e24b..d05efa18f 100644 --- a/test-suite/tests/testw90_nnkpt7/wannier.win +++ b/test-suite/tests/testw90_nnkpt7/wannier.win @@ -1,6 +1,7 @@ num_wann = 18 higher_order_n = 3 higher_order_nearest_shells = .true. +order_b_vectors = .true. !kmesh_tol = 0.00001 begin unit_cell_cart