diff --git a/src/plot.F90 b/src/plot.F90 index 7f279c57..590904d8 100644 --- a/src/plot.F90 +++ b/src/plot.F90 @@ -129,7 +129,6 @@ subroutine plot_main(atom_data, band_plot, dis_manifold, fermi_energy_list, ferm if (my_node_id == 0) on_root = .true. -! ! write extra info regarding omega_invariant if (output_file%svd_omega) then call plot_svd_omega_i(num_wann, num_kpts, kmesh_info, m_matrix, print_output, timer, & dist_k, error, comm, stdout) @@ -138,24 +137,38 @@ subroutine plot_main(atom_data, band_plot, dis_manifold, fermi_energy_list, ferm call utility_recip_lattice_base(real_lattice, recip_lattice, volume) - if (w90_calculation%bands_plot .or. w90_calculation%fermi_surface_plot .or. & - output_file%write_hr .or. output_file%write_tb) then - ! Check if the kmesh includes the gamma point - have_gamma = .false. - do nkp = 1, num_kpts - if (all(abs(kpt_latt(:, nkp)) < eps6)) have_gamma = .true. - end do - if (.not. have_gamma) & - write (stdout, '(1x,a)') '!!!! Kpoint grid does not include Gamma. '// & - & ' Interpolation may be incorrect. !!!!' - ! Transform Hamiltonian to WF basis + ! setup RS cluster for calculations that need it + if (output_file%write_hr .or. & + output_file%write_r2mn .or. & + output_file%write_rmn .or. & + output_file%write_tb .or. & + w90_calculation%bands_plot .or. & + w90_calculation%fermi_surface_plot) then call hamiltonian_setup(ham_logical, print_output, ws_region, w90_calculation, ham_k, ham_r, & real_lattice, wannier_centres_translated, irvec, mp_grid, ndegen, & num_kpts, num_wann, nrpts, rpt_origin, band_plot%mode, stdout, & timer, error, transport_mode, comm) if (allocated(error)) return + endif + + ! setup RS Hamilton eqn for calculations that need it + if (output_file%write_hr .or. & + output_file%write_tb .or. & + w90_calculation%bands_plot .or. & + w90_calculation%fermi_surface_plot) then + + ! Check if the kmesh includes the gamma point + have_gamma = .false. + do nkp = 1, num_kpts + if (all(abs(kpt_latt(:, nkp)) < eps6)) have_gamma = .true. + end do + if (.not. have_gamma) then + write (stdout, '(1x,a)') '!!!! Kpoint grid does not include Gamma. '// & + ' Interpolation may be incorrect. !!!!' + endif + ! Transform Hamiltonian to WF basis call hamiltonian_get_hr(atom_data, dis_manifold, ham_logical, real_space_ham, print_output, & ham_k, ham_r, u_matrix, u_matrix_opt, eigval, kpt_latt, & real_lattice, wannier_data%centres, wannier_centres_translated, & @@ -163,34 +176,26 @@ subroutine plot_main(atom_data, band_plot, dis_manifold, fermi_energy_list, ferm have_disentangled, stdout, timer, error, lsitesymmetry, comm) if (allocated(error)) return - bands_num_spec_points = 0 - - if (allocated(kpoint_path%labels)) bands_num_spec_points = size(kpoint_path%labels) endif if (on_root) then if (print_output%timing_level > 0) call io_stopwatch_start('plot: main', timer) ! Print the header only if there is something to plot - if (w90_calculation%bands_plot .or. w90_calculation%fermi_surface_plot .or. & - output_file%write_hr .or. w90_calculation%wannier_plot .or. output_file%write_u_matrices & - .or. output_file%write_tb .or. output_file%write_rmn .or. output_file%write_r2mn) then + if (output_file%write_hr .or. & + output_file%write_r2mn .or. & + output_file%write_rmn .or. & + output_file%write_tb .or. & + output_file%write_u_matrices .or. & + w90_calculation%bands_plot .or. & + w90_calculation%fermi_surface_plot .or. & + w90_calculation%wannier_plot) then write (stdout, '(1x,a)') '*---------------------------------------------------------------------------*' write (stdout, '(1x,a)') '| PLOTTING |' write (stdout, '(1x,a)') '*---------------------------------------------------------------------------*' write (stdout, *) end if - ! if (w90_calculation%bands_plot) then - ! call plot_interpolate_bands(mp_grid, real_lattice, band_plot, kpoint_path, & - ! real_space_ham, ws_region, print_output, recip_lattice, & - ! num_wann, wannier_data, ham_r, irvec, ndegen, nrpts, & - ! wannier_centres_translated, ws_distance, & - ! bands_num_spec_points, stdout, seedname, timer, error, & - ! comm) - ! if (allocated(error)) return - ! endif - if (w90_calculation%fermi_surface_plot) then call plot_fermi_surface(fermi_energy_list, recip_lattice, fermi_surface_plot, num_wann, & ham_r, irvec, ndegen, nrpts, print_output%timing_level, stdout, & @@ -211,7 +216,7 @@ subroutine plot_main(atom_data, band_plot, dis_manifold, fermi_energy_list, ferm if (allocated(error)) return endif - if (output_file%write_hr .or. output_file%write_rmn .or. output_file%write_tb) then + if (output_file%write_hr .or. output_file%write_tb) then if (.not. ws_distance%done) then call ws_translate_dist(ws_distance, ws_region, num_wann, & wannier_data%centres, real_lattice, mp_grid, nrpts, irvec, & @@ -286,6 +291,9 @@ subroutine plot_main(atom_data, band_plot, dis_manifold, fermi_energy_list, ferm endif if (w90_calculation%bands_plot) then + bands_num_spec_points = 0 + if (allocated(kpoint_path%labels)) bands_num_spec_points = size(kpoint_path%labels) + call plot_interpolate_bands(mp_grid, real_lattice, band_plot, kpoint_path, & real_space_ham, ws_region, print_output, recip_lattice, & num_wann, wannier_data, ham_r, irvec, ndegen, nrpts, & @@ -2401,11 +2409,11 @@ subroutine plot_write_rmn(kmesh_info, m_matrix, kpt_latt, irvec, nrpts, num_kpts type(w90_error_type), allocatable, intent(out) :: error type(w90_comm_type), intent(in) :: comm - integer, intent(inout) :: nrpts - integer, intent(inout) :: irvec(:, :) - integer, intent(in) :: num_wann - integer, intent(in) :: num_kpts - integer, intent(in) :: dist_k(:) ! MPI k-point distribution + integer, intent(in) :: nrpts + integer, intent(in) :: irvec(:, :) + integer, intent(in) :: num_wann + integer, intent(in) :: num_kpts + integer, intent(in) :: dist_k(:) ! MPI k-point distribution real(kind=dp), intent(in) :: kpt_latt(:, :) complex(kind=dp), intent(in) :: m_matrix(:, :, :, :) character(len=50), intent(in) :: seedname diff --git a/src/ws_distance.F90 b/src/ws_distance.F90 index a8fec157..a9810501 100644 --- a/src/ws_distance.F90 +++ b/src/ws_distance.F90 @@ -80,7 +80,7 @@ subroutine ws_translate_dist(ws_distance, ws_region, num_wann, wannier_centres, integer, intent(in) :: mp_grid(3) integer, intent(in) :: num_wann integer, intent(in) :: nrpts - integer, intent(in) :: irvec(3, nrpts) + integer, intent(in) :: irvec(:, :) real(kind=dp), intent(in) :: real_lattice(3, 3) real(kind=dp), intent(in) :: wannier_centres(:, :) diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig index 24c7da45..d236ead2 100644 --- a/test-suite/tests/jobconfig +++ b/test-suite/tests/jobconfig @@ -465,6 +465,12 @@ program = WANNIER90_DISENTANGLEMENT_SAWFS inputs_args = ('H3S.win', '') output = H3S.wout +# Diamond, valence states - test of the R_mn printout +[testw90_rmn] +program = WANNIER90_RMN_OK +inputs_args = ('diamond.win', '') +output = diamond_r.dat + # Test of k.p coefficients for GaAs [testpostw90_gaas_kdotp/] program = POSTW90_KDOTP_OK diff --git a/test-suite/tests/testw90_rmn/benchmark.out.default.inp=diamond.win b/test-suite/tests/testw90_rmn/benchmark.out.default.inp=diamond.win new file mode 100644 index 00000000..56bd0e11 --- /dev/null +++ b/test-suite/tests/testw90_rmn/benchmark.out.default.inp=diamond.win @@ -0,0 +1,1491 @@ + written on 18Jul2024 at 12:03:22 + 4 + 93 + -3 1 1 1 1 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 + -3 1 1 2 1 0.000949 -0.000000 -0.000949 0.000000 -0.002102 -0.000000 + -3 1 1 3 1 0.002102 -0.000000 -0.000949 -0.000000 -0.000949 0.000000 + -3 1 1 4 1 0.000949 0.000000 -0.002102 -0.000000 -0.000949 -0.000000 + -3 1 1 1 2 -0.000176 0.000000 0.000176 -0.000000 -0.001640 0.000000 + -3 1 1 2 2 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 + -3 1 1 3 2 -0.000473 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0.024855421736 0.997108259528 + 0.005176909098 -0.009063481398 + -0.002327966029 -0.003756884034 + -0.005851639498 0.002920870715 + -0.002099824413 -0.010333339908 + 0.193522306496 -0.541212031008 + -0.247270704609 0.497129346295 + -0.152274215042 -0.321104191345 + -0.008206822243 -0.005461066651 + -0.228758708979 -0.486207959265 + 0.005297091018 -0.552384610641 + 0.400264387839 -0.154438837914 + -0.000992629393 -0.001082726499 + -0.074912729505 -0.373140017577 + -0.381486455078 -0.117573311807 + -0.224984662963 0.546192472861 diff --git a/test-suite/tests/testw90_rmn/diamond.win b/test-suite/tests/testw90_rmn/diamond.win new file mode 100644 index 00000000..d58d6f63 --- /dev/null +++ b/test-suite/tests/testw90_rmn/diamond.win @@ -0,0 +1,92 @@ +num_wann = 4 +num_iter = 20 + +write_rmn = .true. +iprint = 0 + +begin projections +f=0.0,0.0,0.0:s +f=0.0,0.0,0.5:s +f=0.0,0.5,0.0:s +f=0.5,0.0,0.0:s +end projections + +begin atoms_frac +C -0.125 -0.125 -0.125 +C 0.125 0.125 0.125 +end atoms_frac + +begin unit_cell_cart +-1.61399 0.0 1.61399 + 0.0 1.61399 1.61399 +-1.61399 1.61399 0.0 +end unit_cell_cart + +mp_grid = 4 4 4 + +begin kpoints +0.0 0.0 0.0 +0.0 0.25 0.0 +0.0 0.50 0.0 +0.0 0.75 0.0 +0.25 0.0 0.0 +0.25 0.25 0.0 +0.25 0.50 0.0 +0.25 0.75 0.0 +0.50 0.0 0.0 +0.50 0.25 0.0 +0.50 0.50 0.0 +0.50 0.75 0.0 +0.75 0.0 0.0 +0.75 0.25 0.0 +0.75 0.50 0.0 +0.75 0.75 0.0 +0.0 0.0 0.25 +0.0 0.25 0.25 +0.0 0.50 0.25 +0.0 0.75 0.25 +0.25 0.0 0.25 +0.25 0.25 0.25 +0.25 0.50 0.25 +0.25 0.75 0.25 +0.50 0.0 0.25 +0.50 0.25 0.25 +0.50 0.50 0.25 +0.50 0.75 0.25 +0.75 0.0 0.25 +0.75 0.25 0.25 +0.75 0.50 0.25 +0.75 0.75 0.25 +0.0 0.0 0.50 +0.0 0.25 0.50 +0.0 0.50 0.50 +0.0 0.75 0.50 +0.25 0.0 0.50 +0.25 0.25 0.50 +0.25 0.50 0.50 +0.25 0.75 0.50 +0.50 0.0 0.50 +0.50 0.25 0.50 +0.50 0.50 0.50 +0.50 0.75 0.50 +0.75 0.0 0.50 +0.75 0.25 0.50 +0.75 0.50 0.50 +0.75 0.75 0.50 +0.0 0.0 0.75 +0.0 0.25 0.75 +0.0 0.50 0.75 +0.0 0.75 0.75 +0.25 0.0 0.75 +0.25 0.25 0.75 +0.25 0.50 0.75 +0.25 0.75 0.75 +0.50 0.0 0.75 +0.50 0.25 0.75 +0.50 0.50 0.75 +0.50 0.75 0.75 +0.75 0.0 0.75 +0.75 0.25 0.75 +0.75 0.50 0.75 +0.75 0.75 0.75 +end kpoints diff --git a/test-suite/tests/userconfig b/test-suite/tests/userconfig index c077db60..3a05ad40 100644 --- a/test-suite/tests/userconfig +++ b/test-suite/tests/userconfig @@ -55,6 +55,23 @@ exe = ../../wannier90.x extract_fn = tools parsers.parse_bvec.parse tolerance = ( (1.0e-10, 1.0e-10, 'size')) +[WANNIER90_RMN_OK] +exe = ../../wannier90.x +extract_fn = tools parsers.parse_rmn.parse +# integer entries should be exact +# fp comparisons limited by 6dp printout: ignore relative error +tolerance = ( (1.0e-10, 1.0e-10, 'irvec_a'), + (1.0e-10, 1.0e-10, 'irvec_b'), + (1.0e-10, 1.0e-10, 'irvec_c'), + (1.0e-10, 1.0e-10, 'index_i'), + (1.0e-10, 1.0e-10, 'index_j'), + (2.0e-6, 1.0, 'real_x'), + (2.0e-6, 1.0, 'imag_x'), + (2.0e-6, 1.0, 'real_y'), + (2.0e-6, 1.0, 'imag_y'), + (2.0e-6, 1.0, 'real_z'), + (2.0e-6, 1.0, 'imag_z')) + [WANNIER90_CUBE] exe = ../../wannier90.x extract_fn = tools parsers.parse_cube.parse