diff --git a/.github/workflows/makefile.yml b/.github/workflows/makefile.yml index 309bddbff..187d84955 100644 --- a/.github/workflows/makefile.yml +++ b/.github/workflows/makefile.yml @@ -142,6 +142,12 @@ jobs: mpirun -np ${{matrix.np}} ../../bin/Conquest cat Conquest_out + - name: Run test 008 + working-directory: ${{github.workspace}}/testsuite/test_008_surface_dipole + run: | + mpirun -np ${{matrix.np}} ../../bin/Conquest + cat Conquest_out + - name: Check test results working-directory: ${{github.workspace}}/testsuite run: pytest test_check_output.py diff --git a/docs/groundstate.rst b/docs/groundstate.rst index faf796f26..a4f0b0c6c 100644 --- a/docs/groundstate.rst +++ b/docs/groundstate.rst @@ -410,6 +410,34 @@ beyond the valence electrons. Go to :ref:`top `. +.. _gs_surf_dip: + +Surface dipole correction +------------------------- + +If your simulation involves a slab calculation, then unless the slab is +perfectly symmetrical there can be a dipole moment which gives an unphysical +field across the periodic cell even for a neutral system. A correction can be applied, following the +method outlined in :cite:`g-Neugebauer1992,g-Bengtsson1999` (where we use the energy from the +Bengtsson paper, which is correct). This method *only* works for slab +calculations, and calculates a dipole correction potential, placing the +necessary discontinuity in the vacuum. The user can specify the location +of the discontinuity (in *fractional* coordinates), or the code will place it at the point where the +planar averaged density is a minimum (which is a good way to find the +centre of the vacuum). + +:: + + SC.SurfaceDipoleCorrection T/F + SC.SurfaceNormal x, y, or z + SC.DiscontinuityLocation (*real*) + +It is also possible to write out the planar-averaged potential and charge density +(averaged in the plane perpendicular to the surface normal) using the parameter +``SC.OutputAveragePotential T/F``. This generates the file ``AveragedPotential.dat``. + +Go to :ref:`top `. + .. _gs_spin: Spin polarisation diff --git a/docs/references.bib b/docs/references.bib index 31c99bee2..8144fe1c8 100644 --- a/docs/references.bib +++ b/docs/references.bib @@ -679,3 +679,23 @@ @article{Boys:1970aa year = {1970}, doi = {10.1080/00268977000101561}, pages = {553}} +@article{Bengtsson1999, + title = {Dipole correction for surface supercell calculations}, + author = {Bengtsson, Lennart}, + journal = {Phys. Rev. B}, + volume = {59}, + issue = {19}, + pages = {12301--12304}, + year = {1999}, + doi = {10.1103/PhysRevB.59.12301} +} +@article{Neugebauer1992, + title = {Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)}, + author = {Neugebauer, J\"org and Scheffler, Matthias}, + journal = {Phys. Rev. B}, + volume = {46}, + issue = {24}, + pages = {16067--16080}, + year = {1992}, + doi = {10.1103/PhysRevB.46.16067} +} \ No newline at end of file diff --git a/src/DiagModule.f90 b/src/DiagModule.f90 index f3863226b..fccf2dce3 100644 --- a/src/DiagModule.f90 +++ b/src/DiagModule.f90 @@ -514,7 +514,6 @@ subroutine FindEvals(electrons) use functions_on_grid, only: atomfns, & allocate_temp_fn_on_grid, & free_temp_fn_on_grid - use density_module, ONLY: get_band_density use io_module, ONLY: write_eigenvalues, write_eigenvalues_format_ase use pao_format, ONLY: pao use ELPA_module, ONLY: flag_use_elpa, init_ELPA, end_ELPA diff --git a/src/H_matrix_module.f90 b/src/H_matrix_module.f90 index 2b8d8964e..442d00d69 100644 --- a/src/H_matrix_module.f90 +++ b/src/H_matrix_module.f90 @@ -630,7 +630,9 @@ subroutine get_h_on_atomfns(output_level, fixed_potential, & use block_module, only: n_blocks, n_pts_in_block use primary_module, only: domain use set_blipgrid_module, only: naba_atoms_of_blocks - use density_module, only: density_pcc, density_atom + use density_module, only: density_pcc, density_atom, & + flag_surface_dipole_correction, get_surface_dipole, get_average_potential, & + flag_output_average_potential use GenComms, only: gsum, inode, ionode, cq_abort use energy, only: hartree_energy_total_rho, & xc_energy, & @@ -799,6 +801,11 @@ subroutine get_h_on_atomfns(output_level, fixed_potential, & end if call gsum(delta_E_xc) delta_E_xc = delta_E_xc * grid_point_volume + if(flag_surface_dipole_correction) then + call get_surface_dipole(h_potential, rho_tot, size) + else if (flag_output_average_potential) then + call get_average_potential(h_potential, rho_tot, size) + end if ! ! ! Make total potential diff --git a/src/control.f90 b/src/control.f90 index 36fbd69af..2a3ae7b0e 100644 --- a/src/control.f90 +++ b/src/control.f90 @@ -158,6 +158,7 @@ subroutine control_run(fixed_potential, vary_mu, total_energy) use store_matrix, only: dump_pos_and_matrices use io_module, only: write_extxyz use md_control, only: flag_write_extxyz + use density_module, only: flag_output_average_potential, write_average_potential implicit none @@ -247,7 +248,7 @@ subroutine control_run(fixed_potential, vary_mu, total_energy) !****lat<$ call stop_backtrace(t=backtrace_timer,who='control_run',echo=.true.) !****lat>$ - + if(flag_output_average_potential) call write_average_potential ! Added if, otherwise step numbering is broken on MD restart - zamaan if (.not. leqi(runtype, 'md')) call dump_pos_and_matrices return diff --git a/src/density_module.f90 b/src/density_module.f90 index 1fb08285f..e77dd5c2e 100644 --- a/src/density_module.f90 +++ b/src/density_module.f90 @@ -71,6 +71,10 @@ !! Removed flag_no_atomic_densities !! 2020/01/03 09:32 dave !! Moved flag_DumpChargeDensity from H_matrix_module +!! 2022/05/18 13:31 dave +!! Adding in routines for dipole correction in slabs with surface charges +!! from L. Bengtsson PRB 59, 12301 (1999) and J. Neugebauer and M. Scheffler, +!! PRB 46, 16067 (1992) !! SOURCE module density_module @@ -101,6 +105,10 @@ module density_module real(double), allocatable, dimension(:,:) :: bwgrid ! total atomcharge, second dim is spin real(double), allocatable, dimension(:,:) :: atomcharge + ! Used to calculate average potential in one direction (surface dipole) + real(double), dimension(:), allocatable :: density_average ! Average density in x/y/z + real(double), dimension(:), allocatable :: planar_average, dipole_potential + integer :: n_grid_norm ! Size of arrays logical :: weights_set = .false. real(double), dimension(95) :: atrad @@ -126,6 +134,20 @@ module density_module ! Dump charge density or not (this should also be used for dumping hilbert_make_blk.dat etc.) logical :: flag_DumpChargeDensity + + ! Surface dipole correction + logical :: flag_surface_dipole_correction + ! Write out average potential (with or without correction) + logical :: flag_output_average_potential + ! True selects Bengtsson (internal potential) + logical :: flag_dipole_internal + integer :: surface_normal ! x=1, y=2, z=3 to select arrays + real(double) :: discontinuity_location ! User parameter + real(double) :: surface_dipole_density + real(double) :: surface_dipole_energy_elec ! Eq 13 in Bengtsson + real(double) :: surface_dipole_energy_ion ! Eq 13 in Bengtsson + real(double) :: dipole_correction_location ! Where is the correction ? z_m in Bengtsson + !!*** contains @@ -879,99 +901,359 @@ end subroutine get_electronic_density !!*** ! ----------------------------------------------------------- - ! Subroutine get_band_density + ! Subroutine get_surface_dipole ! ----------------------------------------------------------- - !!****f* density_module/get_band_density * + !!****f* density_module/get_surface_dipole * !! - !! NAME - !! get_band_density + !! NAME + !! get_surface_dipole !! USAGE - !! + !! !! PURPOSE - !! Gets electronic density for one band on grid (closely follows - !! get_electronic_density, above) + !! Calculate surface dipole correction following PRB 46 16067 (1992) + !! and PRB 59 12,301 (1999) !! INPUTS - !! - !! + !! + !! !! USES - !! + !! !! AUTHOR !! D. R. Bowler !! CREATION DATE - !! 2015/06/05 + !! 2018/05/24 !! MODIFICATION HISTORY - !! 2016/07/15 18:30 nakata - !! Renamed sf_H_sf_rem -> atomf_H_atomf_rem - !! 2016/07/20 16:30 nakata - !! Renamed naba_atm -> naba_atoms_of_blocks - !! 2016/08/01 17:30 nakata - !! Introduced atomf instead of sf - !! 2016/08/09 14:00 nakata - !! Renamed support -> atom_fns - !! 2016/09/15 18:00 nakata - !! Renamed matBand -> matBand_atomfns + !! 2022/05/18 13:52 dave + !! Added to density_module !! SOURCE !! - subroutine get_band_density(denout, spin, atom_fns, atom_fns_K, matBand_atomfns, size) + subroutine get_surface_dipole(h_potential, rho_tot, size) use datatypes use numbers - use GenBlas, only: scal, rsum - use dimens, only: n_my_grid_points, grid_point_volume - use block_module, only: n_pts_in_block - use set_bucket_module, only: rem_bucket, atomf_H_atomf_rem - use calc_matrix_elements_module, only: act_on_vectors_new + use global_module, only: ni_in_cell, x_atom_cell, y_atom_cell, z_atom_cell + use dimens, only: grid_point_volume, n_grid_x, n_grid_y, n_grid_z, & + r_super_x, r_super_y, r_super_z, x_grid, y_grid, z_grid + use block_module, only: n_pts_in_block, in_block_x,in_block_y,in_block_z use primary_module, only: domain - use set_blipgrid_module, only: naba_atoms_of_blocks - use GenComms, only: gsum, inode, ionode - use global_module, only: iprint_SC, atomf, ni_in_cell - use functions_on_grid, only: gridfunctions, fn_on_grid + use GenComms, only: gsum, inode, ionode, cq_warn + use pseudopotential_common, only: pseudopotential + use grid_index, only: grid_point_x, grid_point_y, grid_point_z + use species_module, only: species, charge + use io_module, only: io_assign, io_close implicit none ! Passed variables - - integer :: size, spin, matBand_atomfns - integer :: atom_fns, atom_fns_K - real(double), dimension(size) :: denout + integer :: size + real(double), dimension(size) :: h_potential, rho_tot ! Local variables - integer :: blk, i_count_alpha, n, n_i, n_point - real(double) :: electrons + integer :: m, n, nb, point, ptx, pty, ptz, min_dens_loc, zero_start, zero_end + integer :: n_grid_plane, atom, gridpos, lun + integer, dimension(:), pointer :: grid_point_norm + real(double) :: r_super_norm, r_super_area, grid_spacing_norm + real(double) :: min_dens, beta, shift, locpot, dcl_frac + real(double), dimension(:), pointer :: atom_cell_norm + + ! Set up appropriate parameters in direction of surface normal + select case(surface_normal) + case(1) ! X + n_grid_norm = n_grid_x + n_grid_plane = n_grid_y * n_grid_z + r_super_norm = r_super_x + r_super_area = r_super_y * r_super_z + grid_spacing_norm = x_grid*r_super_x + grid_point_norm => grid_point_x + atom_cell_norm => x_atom_cell + case(2) ! Y + n_grid_norm = n_grid_y + n_grid_plane = n_grid_x * n_grid_z + r_super_norm = r_super_y + r_super_area = r_super_x * r_super_z + grid_spacing_norm = y_grid*r_super_y + grid_point_norm => grid_point_y + atom_cell_norm => y_atom_cell + case(3) ! Z + n_grid_norm = n_grid_z + n_grid_plane = n_grid_y * n_grid_x + r_super_norm = r_super_z + r_super_area = r_super_y * r_super_x + grid_spacing_norm = z_grid*r_super_z + grid_point_norm => grid_point_z + atom_cell_norm => z_atom_cell + end select + ! Allocate + if(.not.allocated(density_average)) allocate(density_average(n_grid_norm)) + if(.not.allocated(planar_average)) allocate(planar_average(n_grid_norm)) + if(.not.allocated(dipole_potential)) allocate(dipole_potential(n_grid_norm)) + density_average = zero + planar_average = zero + dipole_potential = zero + ! Calculate average density along surface normal + m = 0 + do nb = 1, domain%groups_on_node + point = 0 + do ptz = 1, in_block_z + do pty = 1, in_block_y + do ptx = 1, in_block_x + point = point+1 + density_average(grid_point_norm(m+point)) = & + density_average(grid_point_norm(m+point)) + rho_tot(m+point) + end do + end do + end do + m = m + n_pts_in_block + end do ! nb + call gsum(density_average,n_grid_norm) + density_average = density_average/real(n_grid_plane,double) + ! Find the mid-vacuum point: this should be set by the user, otherwise + ! default to the point of lowest average density + if(discontinuity_location2) & + write(io_lun,fmt='(4x,"Placing discontinuity at z=",f12.5,& + &" a0 where density is ",f12.5)') dipole_correction_location, min_dens + else + ! discontinuity stored as fractional + min_dens_loc = 1 + floor(discontinuity_location*n_grid_norm) + dipole_correction_location = real(min_dens_loc-1,double)*grid_spacing_norm + ! Location of dipole correction in fractional coordinates + dcl_frac = real(min_dens_loc-1,double)/real(n_grid_norm,double) + min_dens = abs(density_average(min_dens_loc)) + if(min_dens>1e-5 .and. inode==ionode) & + call cq_warn("get_surface_dipole",& + "Possibly large density at discontinuity point: ",min_dens) + end if + ! Calculate surface dipole density (m in Bengtsson) + surface_dipole_density = zero + do point=min_dens_loc,n_grid_norm + surface_dipole_density = surface_dipole_density + & + density_average(point)*real(point-1,double) ! Apply grid point spacing outside + end do + do point=1,min_dens_loc-1 + surface_dipole_density = surface_dipole_density + & + density_average(point)*real(point-1 + n_grid_norm,double) + end do + ! Apply grid-point spacing twice: once for integral, once to convert point to x + surface_dipole_density = surface_dipole_density * grid_spacing_norm * grid_spacing_norm + ! Add ionic contribution - for now do for all atoms but could do just on partition and sum + do atom = 1, ni_in_cell + if(atom_cell_norm(atom)>dipole_correction_location) then + surface_dipole_density = surface_dipole_density - & + atom_cell_norm(atom)*charge(species(atom))/r_super_area + else + surface_dipole_density = surface_dipole_density - & + (atom_cell_norm(atom)+r_super_norm)*charge(species(atom))/r_super_area + end if + end do + ! Calculate dipole correction potential + do point = 1,n_grid_norm + beta = real(point-1,double)/real(n_grid_norm,double) + ! Discontinuity location; in Bengtsson Eq.7 this is 0.5 + shift = dcl_frac + half ! one + if((min_dens_loc - point)>0) shift = dcl_frac - half ! zero + ! Neugebauer & Scheffler Eq. 14 and Bengtsson Eq. 7 adapted + dipole_potential(point) = fourpi*surface_dipole_density*(beta - shift) + end do + surface_dipole_energy_elec = zero + surface_dipole_energy_ion = zero + ! Apply the dipole correction and calculate electronic energy + m = 0 + do nb = 1, domain%groups_on_node + point = 0 + do ptz = 1, in_block_z + do pty = 1, in_block_y + do ptx = 1, in_block_x + point = point+1 + gridpos = grid_point_norm(m+point) + locpot = dipole_potential(gridpos) + h_potential(m+point) = h_potential(m+point) + locpot + surface_dipole_energy_elec = & + surface_dipole_energy_elec + rho_tot(m+point)*locpot + planar_average(gridpos) = planar_average(gridpos) + & + pseudopotential(m+point) + h_potential(m+point) + end do + end do + end do + m = m + n_pts_in_block + end do + ! Complete planar average + call gsum(planar_average,n_grid_norm) + planar_average = planar_average/real(n_grid_plane,double) + ! Complete surface dipole energy (electronic) + surface_dipole_energy_elec = surface_dipole_energy_elec*grid_point_volume + call gsum(surface_dipole_energy_elec) + ! Ionic contribution to energy + do atom = 1, ni_in_cell + beta = atom_cell_norm(atom)/r_super_norm + shift = dcl_frac + half ! one + if((dipole_correction_location - atom_cell_norm(atom))>0) & + shift = dcl_frac - half ! zero + surface_dipole_energy_ion = surface_dipole_energy_ion - & + charge(species(atom))* fourpi*surface_dipole_density*(beta - shift) + end do + if(inode==ionode.AND.iprint_SC>3) & + write(io_lun,fmt='(8x,"Dipole energy for electrons and ions: ",2f12.5)') & + surface_dipole_energy_elec, surface_dipole_energy_ion + return + end subroutine get_surface_dipole + !!*** - if (inode == ionode .and. iprint_SC >= 2) & - write (io_lun,fmt='(2x,"Entering get_band_density")') + ! ----------------------------------------------------------- + ! Subroutine get_average_potential + ! ----------------------------------------------------------- - gridfunctions(atom_fns_K)%griddata = zero - call act_on_vectors_new(inode-1, rem_bucket(atomf_H_atomf_rem), & - matBand_atomfns, atom_fns_K, atom_fns) - denout(:) = zero - i_count_alpha = 0 - do blk = 1, domain%groups_on_node - n_point = (blk - 1) * n_pts_in_block - i_count_alpha = (naba_atoms_of_blocks(atomf)%ibegin_blk_orb(blk)-1) * n_pts_in_block - if (naba_atoms_of_blocks(atomf)%no_of_atom(blk) > 0) then !TM 30/Jun/2003 - do n_i = 1, naba_atoms_of_blocks(atomf)%no_of_orb(blk)*n_pts_in_block, n_pts_in_block - do n=1, n_pts_in_block - denout(n_point+n) = & - denout(n_point+n) + & - gridfunctions(atom_fns_K)%griddata(i_count_alpha+n_i+n-1) * & - gridfunctions(atom_fns)%griddata(i_count_alpha+n_i+n-1) + !!****f* density_module/get_average_potential * + !! + !! NAME + !! get_average_potential + !! USAGE + !! + !! PURPOSE + !! Calculate average potential (if we're not applying dipole correction) + !! INPUTS + !! + !! + !! USES + !! + !! AUTHOR + !! D. R. Bowler + !! CREATION DATE + !! 2025/02/12 + !! MODIFICATION HISTORY + !! + !! SOURCE + !! + subroutine get_average_potential(h_potential, rho_tot, size) + + use numbers + use block_module, only: n_pts_in_block, in_block_x,in_block_y,in_block_z + use primary_module, only: domain + use GenComms, only: gsum + use pseudopotential_common, only: pseudopotential + use grid_index, only: grid_point_x, grid_point_y, grid_point_z + use dimens, only: n_grid_x, n_grid_y, n_grid_z + + implicit none + + ! Passed variables + integer :: size + real(double), dimension(size) :: h_potential, rho_tot + + ! Local variables + integer :: lun, n_grid_plane, gridpos + integer :: m, n, nb, point, ptx, pty, ptz + integer, dimension(:), pointer :: grid_point_norm + + select case(surface_normal) + case(1) ! X + n_grid_norm = n_grid_x + n_grid_plane = n_grid_y * n_grid_z + grid_point_norm => grid_point_x + case(2) ! Y + n_grid_norm = n_grid_y + n_grid_plane = n_grid_x * n_grid_z + grid_point_norm => grid_point_y + case(3) ! Z + n_grid_norm = n_grid_z + n_grid_plane = n_grid_y * n_grid_x + grid_point_norm => grid_point_z + end select + if(.not.allocated(density_average)) allocate(density_average(n_grid_norm)) + if(.not.allocated(planar_average)) allocate(planar_average(n_grid_norm)) + density_average = zero + planar_average = zero + m = 0 + do nb = 1, domain%groups_on_node + point = 0 + do ptz = 1, in_block_z + do pty = 1, in_block_y + do ptx = 1, in_block_x + point = point+1 + gridpos = grid_point_norm(m+point) + planar_average(gridpos) = planar_average(gridpos) + & + pseudopotential(m+point) + h_potential(m+point) + density_average(gridpos) = & + density_average(gridpos) + rho_tot(m+point) end do end do - end if !(naba_atoms_of_blocks(atomf)%no_of_atom(blk) > 0) !TM 30/Jun/2003 - end do ! blk - electrons = grid_point_volume * rsum(n_my_grid_points, denout(:), 1) - call gsum(electrons) + end do + m = m + n_pts_in_block + end do + call gsum(planar_average,n_grid_norm) + planar_average = planar_average/real(n_grid_plane,double) + call gsum(density_average,n_grid_norm) + density_average = density_average/real(n_grid_plane,double) + return + end subroutine get_average_potential + !!*** - if (inode == ionode .and. iprint_SC > 1) & - write (io_lun, '(2x,"Electrons: ",f25.15)') & - electrons - call stop_timer(tmr_std_chargescf) + ! ----------------------------------------------------------- + ! Subroutine write_average_potential + ! ----------------------------------------------------------- + !!****f* density_module/write_average_potential * + !! + !! NAME + !! write_average_potential + !! USAGE + !! + !! PURPOSE + !! Write average potential + !! INPUTS + !! + !! + !! USES + !! + !! AUTHOR + !! D. R. Bowler + !! CREATION DATE + !! 2025/02/12 + !! MODIFICATION HISTORY + !! + !! SOURCE + !! + subroutine write_average_potential + + use GenComms, only: inode, ionode + use io_module, only: io_assign, io_close + + implicit none + + ! Local variables + integer :: lun, n + + if((inode==ionode)) then + call io_assign(lun) + open(lun,file="AveragedPotential.dat") + if(flag_surface_dipole_correction) then + write(lun,fmt='("# Pt Potential Density V_dipole")') + do n=1,n_grid_norm + write(lun,fmt='(i6,3e14.5)') n,planar_average(n), density_average(n), dipole_potential(n) + end do + else + write(lun,fmt='("# Pt Potential Density")') + do n=1,n_grid_norm + write(lun,fmt='(i6,3e14.5)') n,planar_average(n), density_average(n) + end do + end if + call io_close(lun) + end if + deallocate(planar_average) + deallocate(density_average) + if(flag_surface_dipole_correction) deallocate(dipole_potential) return - end subroutine get_band_density + end subroutine write_average_potential !!*** ! ----------------------------------------------------------- diff --git a/src/energy_module.f90 b/src/energy_module.f90 index 13868d082..9936cdf30 100644 --- a/src/energy_module.f90 +++ b/src/energy_module.f90 @@ -44,6 +44,8 @@ !! stores the value of hartree_energy_drho made from the input charge density when we have check_DFT T !! 2021/07/30 12:15 dave !! Remove check_DFT +!! 2022/05/19 14:25 dave +!! Add surface dipole correction !! 2022/06/09 12:29 dave !! Moved disp_energy here from DFT-D2 module !! SOURCE @@ -147,6 +149,8 @@ module energy !! 2021/07/28 10:55 dave !! Change behaviour to print Harris etc always, and DFT only if !! printDFT = T + !! 2022/05/19 14:25 dave + !! Add surface dipole correction energy terms !! SOURCE !! subroutine get_energy(total_energy, printDFT, level) @@ -168,7 +172,8 @@ subroutine get_energy(total_energy, printDFT, level) flag_neutral_atom, min_layer use pseudopotential_common, only: core_correction, & flag_neutral_atom_projector - use density_module, only: electron_number + use density_module, only: electron_number, flag_surface_dipole_correction, & + surface_dipole_energy_elec, surface_dipole_energy_ion, flag_dipole_internal implicit none @@ -257,6 +262,18 @@ subroutine get_energy(total_energy, printDFT, level) ! Add contribution from exact-exchange (EXX) !if (flag_exx) total_energy = total_energy + exx_energy + ! For Harris-Foulkes, we need dipole correction energy of rho_i - rho_e + if(flag_surface_dipole_correction) then + ! Bengtsson Eq. 13 + if(flag_dipole_internal) then + total_energy = total_energy + & + half*(surface_dipole_energy_ion-surface_dipole_energy_elec) + else ! Neugebauer & Scheffler Eq. 9 + total_energy = total_energy + & + surface_dipole_energy_ion ! Electronic comes from Tr[KH] + end if + end if + ! Write out data if (inode == ionode) then if(print_Harris) then @@ -296,6 +313,16 @@ subroutine get_energy(total_energy, printDFT, level) en_conv*cdft_energy, en_units(energy_units) if (flag_dft_d2) write (io_lun,17) en_conv*disp_energy, en_units(energy_units) + if (flag_surface_dipole_correction) then + if(flag_dipole_internal) then + write(io_lun,'(10x,"Surface Dipole Correction Energy : ",f25.15," ",a2)') en_conv * & + half*(surface_dipole_energy_ion+surface_dipole_energy_elec), & + en_units(energy_units) + else + write(io_lun,'(10x,"Surface Dipole Correction Energy : ",f25.15," ",a2)') en_conv * & + surface_dipole_energy_ion, en_units(energy_units) + end if + end if end if if (abs(entropy) >= RD_ERR) then @@ -356,7 +383,16 @@ subroutine get_energy(total_energy, printDFT, level) end if if (flag_perform_cdft) total_energy2 = total_energy2 + cdft_energy if (flag_dft_d2) total_energy2 = total_energy2 + disp_energy - + ! For DFT, we need dipole correction energy of rho_i + rho_e + if(flag_surface_dipole_correction) then + if(flag_dipole_internal) then + total_energy2 = total_energy2 + & + half*(surface_dipole_energy_ion+surface_dipole_energy_elec) + else + total_energy2 = total_energy2 + & + surface_dipole_energy_ion+surface_dipole_energy_elec + end if + end if if (inode == ionode .and. iprint_gen + min_layer>=2) then write(io_lun,13) en_conv*total_energy2, en_units(energy_units) end if @@ -449,6 +485,8 @@ end subroutine get_energy !! 2021/10/28 17:13 lionel !! Added 'DFT total energy' printing in ASE output !! nkp must to be passed to avoid circular dependency + !! 2022/05/19 14:32 dave + !! Add surface dipole correction energy !! 2023/01/10 18:44 lionel !! Secure ASE printing when using ordern !! SOURCE @@ -471,24 +509,24 @@ subroutine final_energy(nkp,level) flag_self_consistent, & flag_perform_cdft, & flag_vdWDFT, & - flag_exx, exx_alpha, & + flag_exx, exx_alpha, flag_neutral_atom, & flag_neutral_atom, min_layer, & flag_fix_spin_population, & io_ase, write_ase, ase_file, & flag_diagonalisation - - use density_module, only: electron_number + use density_module, only: electron_number, flag_surface_dipole_correction, & + surface_dipole_energy_elec, surface_dipole_energy_ion, flag_dipole_internal use pseudopotential_common, only: core_correction, & - flag_neutral_atom_projector + flag_neutral_atom_projector use species_module, only: n_species use input_module, only: io_close - + implicit none ! Passed variables integer, optional :: level integer, intent(in) :: nkp - + ! Local variables character(len=80) :: sub_name = "final_energy" integer :: spin, spin_SF @@ -506,12 +544,12 @@ subroutine final_energy(nkp,level) integer :: i, stat, counter character(len=80) :: tmp -!****lat<$ + !****lat<$ if ( present(level) ) backtrace_level = level+1 if ( .not. present(level) ) backtrace_level = -10 call start_backtrace(t=backtrace_timer,who='final_energy',& where=area,level=backtrace_level,echo=.true.) -!****lat>$ + !****lat>$ ! Initialise energies nl_energy = zero @@ -531,18 +569,18 @@ subroutine final_energy(nkp,level) if (flag_SpinDependentSF) spin_SF = spin ! 2*Tr[K NL] nl_energy = nl_energy & - + spin_factor*matrix_product_trace(matK(spin), matNL(spin_SF)) + + spin_factor*matrix_product_trace(matK(spin), matNL(spin_SF)) if(flag_neutral_atom_projector) local_ps_energy = local_ps_energy & - + spin_factor*matrix_product_trace(matK(spin), matNA(spin_SF)) + + spin_factor*matrix_product_trace(matK(spin), matNA(spin_SF)) ! 2*Tr[K KE] with KE = - < grad**2 > kinetic_energy = kinetic_energy & - + spin_factor*half*matrix_product_trace(matK(spin), matKE(spin_SF)) + + spin_factor*half*matrix_product_trace(matK(spin), matKE(spin_SF)) ! 2*Tr[K H] band_energy = band_energy & - + spin_factor*matrix_product_trace(matK(spin), matH(spin)) + + spin_factor*matrix_product_trace(matK(spin), matH(spin)) ! -alpha*Tr[K X] exx_energy = exx_energy & - - spin_factor*half*exx_alpha*matrix_product_trace(matK(spin), matX(spin)) + - spin_factor*half*exx_alpha*matrix_product_trace(matK(spin), matX(spin)) end do ! Find total pure DFT energy @@ -568,6 +606,16 @@ subroutine final_energy(nkp,level) ! Add contribution from dispersion (DFT-D2) if (flag_dft_d2) total_energy1 = total_energy1 + disp_energy + ! For Harris-Foulkes, we need dipole correction energy of rho_i - rho_e + if(flag_surface_dipole_correction) then + if(flag_dipole_internal) then + total_energy1 = total_energy1 + & + half*(surface_dipole_energy_ion-surface_dipole_energy_elec) + else + total_energy1 = total_energy1 + & + surface_dipole_energy_ion + end if + end if !Write out data !... ! @@ -655,17 +703,26 @@ subroutine final_energy(nkp,level) write (io_lun,17) en_conv*disp_energy,en_units(energy_units) if (flag_perform_cdft) & write (io_lun,18) en_conv*cdft_energy,en_units(energy_units) + if (flag_surface_dipole_correction) then + if(flag_dipole_internal) then + write(io_lun,'(6x,"| Surface Dipole Energy = ",f25.15," ",a2)') en_conv * & + half*(surface_dipole_energy_ion+surface_dipole_energy_elec),en_units(energy_units) + else + write(io_lun,'(6x,"| Surface Dipole Energy = ",f25.15," ",a2)') en_conv * & + surface_dipole_energy_ion, en_units(energy_units) + end if + end if write (io_lun, 2) end if end if - + if ( inode == ionode ) then ! if (abs(entropy) >= RD_ERR) then - + !if (iprint_gen >= 0) & ! write(io_lun,10) en_conv*total_energy1, en_units(energy_units) - + if (flag_check_Diag) then ! select case (SmearingType) @@ -706,7 +763,7 @@ subroutine final_energy(nkp,level) ! &contribution is negligible)")') end if end if - + ! Check on validity of band energy if(flag_neutral_atom) then total_energy2 = hartree_energy_drho + & @@ -728,6 +785,15 @@ subroutine final_energy(nkp,level) end if if (flag_perform_cdft) total_energy2 = total_energy2 + cdft_energy if (flag_dft_d2) total_energy2 = total_energy2 + disp_energy + if(flag_surface_dipole_correction) then + if(flag_dipole_internal) then + total_energy2 = total_energy2 + & + half*(surface_dipole_energy_ion+surface_dipole_energy_elec) + else + total_energy2 = total_energy2 + & + surface_dipole_energy_ion+surface_dipole_energy_elec + end if + end if ! One-electron energy one_electron_energy = local_ps_energy + & diff --git a/src/force_module.f90 b/src/force_module.f90 index ef752c71b..6077503fb 100644 --- a/src/force_module.f90 +++ b/src/force_module.f90 @@ -260,11 +260,16 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & flag_neutral_atom, flag_stress, & rcellx, rcelly, rcellz, flag_mix_L_SC_min, & flag_atomic_stress, non_atomic_stress, & - flag_heat_flux, cell_constraint_flag, min_layer + flag_heat_flux, cell_constraint_flag, & + atom_coord, species_glob, min_layer, & + flag_heat_flux, cell_constraint_flag use density_module, only: get_electronic_density, density, & - build_Becke_weight_forces + build_Becke_weight_forces, & + flag_surface_dipole_correction, & + surface_dipole_density, surface_normal, surface_dipole_energy_elec, & + surface_dipole_energy_ion use functions_on_grid, only: atomfns, H_on_atomfns - use dimens, only: n_my_grid_points + use dimens, only: n_my_grid_points, r_super_x, r_super_y, r_super_z use matrix_data, only: Hrange use mult_module, only: matK, matKatomf, SF_to_AtomF_transform use maxima_module, only: maxngrid @@ -275,6 +280,7 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & delta_E_xc, xc_energy, hartree_energy_drho use hartree_module, only: Hartree_stress use XC, ONLY: XC_GGA_stress + use species_module, only: charge use io_module, only: atom_output_threshold, return_prefix use input_module, only: leqi, io_close use io_module, only: atom_output_threshold, return_prefix @@ -290,7 +296,8 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & ! Local variables integer :: i, j, ii, stat, max_atom, max_compt, ispin, & direction, dir1, dir2, counter - real(double) :: max_force, volume, scale, g0, scaleC + real(double), dimension(3) :: dipole_correction_force + real(double) :: max_force, volume, scale, g0, scaleC, r_super_norm type(cq_timer) :: tmr_l_tmp1 type(cq_timer) :: backtrace_timer integer :: backtrace_level @@ -396,6 +403,9 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & GPV_stress(dir1,dir1) = (hartree_energy_total_rho + & local_ps_energy - core_correction) ! core contains 1/V term end if + if(flag_surface_dipole_correction) then + GPV_stress(dir1,dir1) = GPV_stress(dir1,dir1) + surface_dipole_energy_elec + end if ! XC_GGA_stress is zero for LDA if(flag_self_consistent .or. flag_mix_L_SC_min) then XC_stress(dir1,dir1) = xc_energy + spin_factor*XC_GGA_stress(dir1,dir1) @@ -577,12 +587,33 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & write (io_ase, fmt='(4x,a)') & trim(prefix)//" Atom X Y Z" end if + select case(surface_normal) + case(1) ! X + r_super_norm = r_super_x + case(2) ! Y + r_super_norm = r_super_y + case(3) ! Z + r_super_norm = r_super_z + end select ! ! END %%%% ASE printing %%%% ! ! Calculate forces and write out g0 = zero do i = 1, ni_in_cell + if(flag_surface_dipole_correction) then + dipole_correction_force = zero + dipole_correction_force(surface_normal) = charge(species_glob(i)) * fourpi * & + surface_dipole_density / r_super_norm + ! Mathematically, we need something like this term for the stress, except + ! that I don't think that stress can be defined sensibly when there is a vacuum + ! gap as there should be along the surface normal! I have left this here for + ! information, but I don't think that it should be included. DRB 2022/06/06 + ! + !dipole_correction_stress(surface_normal) = & + ! dipole_correction_stress(surface_normal) + & + ! atom_coord(surface_normal,i) * dipole_correction_force(surface_normal) + end if do j = 1, 3 ! Force components that are always needed tot_force(j,i) = HF_force(j,i) + HF_NL_force(j,i) + & @@ -607,6 +638,8 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & tot_force(j,i) = tot_force(j,i) + disp_force(j,i) if(flag_neutral_atom_projector) & tot_force(j,i) = tot_force(j,i) + NA_force(j,i) + if(flag_surface_dipole_correction) & + tot_force(j,i) = tot_force(j,i) + dipole_correction_force(j) ! Zero force on fixed atoms if (.not. flag_move_atom(j,i)) then tot_force(j,i) = zero @@ -639,6 +672,9 @@ subroutine force(fixed_potential, vary_mu, n_cg_L_iterations, & else write(io_lun, 106) trim(prefix),(for_conv * ion_interaction_force(j,i), j = 1, 3) end if + if(flag_surface_dipole_correction) & + write(io_lun, fmt='(4x,a,3f15.10)') trim(prefix)//" Force dipole : ", & + (for_conv * dipole_correction_force(j), j = 1, 3) if (flag_pcc_global) write(io_lun, 108) trim(prefix),(for_conv * pcc_force(j,i), j = 1, 3) if (flag_dft_d2) write (io_lun, 109) trim(prefix),(for_conv * disp_force(j,i), j = 1, 3) if (flag_perform_cdft) write (io_lun, fmt='(4x,a,3f15.10)') & diff --git a/src/grid_index.module.f90 b/src/grid_index.module.f90 index 39ab93cba..aebef1193 100644 --- a/src/grid_index.module.f90 +++ b/src/grid_index.module.f90 @@ -27,6 +27,8 @@ !! Pared down to eight arrays; these will go when ffts are rewritten !! 2006/11/02 10:25 dave !! Added setgrid as subroutine +!! 2022/05/18 14:04 dave +!! Made grid_point_x/y/z targets for pointers in surface dipole correction !! SOURCE !! module grid_index @@ -34,8 +36,8 @@ module grid_index implicit none save - integer, allocatable, dimension(:) :: grid_point_x, grid_point_y, grid_point_z, grid_point_block, & - grid_point_position + integer, allocatable, dimension(:), target :: grid_point_x, grid_point_y, grid_point_z + integer, allocatable, dimension(:) :: grid_point_block, grid_point_position integer, allocatable, dimension(:) :: ind_block_x, ind_block_y, ind_block_z !(mx_nbonn) diff --git a/src/initial_read_module.f90 b/src/initial_read_module.f90 index a040e71b8..a597f7f66 100644 --- a/src/initial_read_module.f90 +++ b/src/initial_read_module.f90 @@ -801,6 +801,8 @@ end subroutine read_and_write !! EXX: added filtering option for EXX and cleaning !! 2020/01/14 lionel !! EXX: added GTO option + !! 2022/05/19 11:54 dave + !! Add input parameters for surface dipole correction !! 2022/10/28 15:56 lionel !! Added ASE output file setup ; default is F !! 2022/12/14 10:01 dave and tsuyoshi @@ -899,6 +901,8 @@ subroutine read_input(start, start_L, titles, vary_mu,& atomch_output, flag_Kerker, flag_wdmetric, minitersSC, & flag_newresidual, flag_newresid_abs, n_dumpSCF use density_module, only: flag_InitialAtomicSpin, flag_DumpChargeDensity + use density_module, only: flag_surface_dipole_correction, surface_normal, & + flag_output_average_potential, discontinuity_location, flag_dipole_internal use S_matrix_module, only: InvSTolerance, InvSMaxSteps,& InvSDeltaOmegaTolerance use blip, only: blip_info, init_blip_flag, alpha, beta @@ -1685,6 +1689,25 @@ subroutine read_input(start, start_L, titles, vary_mu,& ! number of electrons. If the error of electron number (per total electron number) ! is larger than the following value, we use atomic charge density. (in update_H) threshold_resetCD = fdf_double('SC.Threshold.Reset',0.1_double) + ! Surface dipole correction parameters + flag_surface_dipole_correction = fdf_boolean('SC.SurfaceDipoleCorrection',.false.) + flag_output_average_potential = fdf_boolean('SC.OutputAveragePotential',.false.) + if(flag_surface_dipole_correction) discontinuity_location = fdf_double('SC.DiscontinuityLocation',-one) + if(discontinuity_location>one) call cq_abort("Discontinuity location must be fractional: ",& + discontinuity_location) + tmp = fdf_string(1,'SC.SurfaceNormal','z') + if(leqi(tmp,'x')) then + surface_normal = 1 + else if(leqi(tmp,'y')) then + surface_normal = 2 + else if(leqi(tmp,'z')) then + surface_normal = 3 + else + call cq_abort('Unrecognised surface normal direction specified: '//tmp) + end if + ! Bengtsson PRB 59 12301 1999 is default + flag_dipole_internal = fdf_boolean('SC.SurfaceDipoleInternal',.true.) + ! Line minimisation tmp = fdf_string(4,'AtomMove.CGLineMin','safe') if(leqi(tmp,'safe')) then cg_line_min = safe @@ -2743,6 +2766,8 @@ subroutine write_info(titles, mu, vary_mu, HNL_fac, NODES) n_support_iterations, & n_L_iterations use datestamp, only: datestr, commentver + use density_module, only: flag_surface_dipole_correction, surface_normal, & + discontinuity_location use pseudopotential_common, only: flag_neutral_atom_projector, maxL_neutral_atom_projector, & numN_neutral_atom_projector, pseudo_type, OLDPS, SIESTA, ABINIT use input_module, only: leqi, chrcap @@ -2939,7 +2964,16 @@ subroutine write_info(titles, mu, vary_mu, HNL_fac, NODES) maxval(numN_neutral_atom_projector),maxL_neutral_atom_projector end if end if - + if(flag_surface_dipole_correction) then + write(io_lun,fmt='(/10x,"Applying surface dipole correction along axis ",i2)') surface_normal + if(discontinuity_location + + Git Branch: develop; tag, hash: v1.3-112-gb89ccfbc + Date generated : 2024/11/18 at 17:07 + + + Hamann code version : v3.3.1 + Hamann input file name: H.in (appended at end of file) + Core radii (bohr) : l=0 1.000 l=1 0.700 + 1 valence shells : 1s + XC functional code : 000101 + Pseudopotential type : ONCVPSP + XC description : GGA PBE96 + + +H basis set with GGA PBE96 functional +n = 1, l = 0, 2 zetas + Radii: 6.73 3.14 +n = 3, l = 1, 1 zetas, perturbative polarisation shell + Radii: 6.73 + + + H pb nrl nc + + +H # Element symbol +H # Label + 1.00 # Atomic number + 1.0000000000 # Valence charge + 1.0100000000 # Mass + 0.0000000000 # Self energy + 1 3 # Lmax for basis, no of orbitals + 1 3 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 1 1 0 1.000000 #orbital l, n, z, is_polarized, population + 673 0.0100108094935117 6.7272639796398339 + 0.00000000000 1.56155243927 + 0.01001080949 1.56134070284 + 0.02002161899 1.56070574813 + 0.03003242848 1.55964885058 + 0.04004323797 1.55817208410 + 0.05005404747 1.55627832243 + 0.06006485696 1.55397122574 + 0.07007566645 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-0.15158167173 + 6.60713426572 -0.15135200182 + 6.61714507521 -0.15112302683 + 6.62715588470 -0.15089474361 + 6.63716669420 -0.15066714901 + 6.64717750369 -0.15044023994 + 6.65718831319 -0.15021401330 + 6.66719912268 -0.14998846601 + 6.67720993217 -0.14976359502 + 6.68722074167 -0.14953939729 + 6.69723155116 -0.14931586981 + 6.70724236065 -0.14909300957 + 6.71725317015 -0.14887081359 + 6.72726397964 -0.14864884194 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +H 1.00 0 1 4 upf +# +# n l f energy (Ha) +1 0 1.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.00000 -0.23860 4 7 8.50000 +1 0.70000 0.05000 4 7 11.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 0.70000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +0 0.00000 0.00000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +3.00 0.01 + diff --git a/testsuite/test_008_surface_dipole/Longer.in b/testsuite/test_008_surface_dipole/Longer.in new file mode 100644 index 000000000..fc1c5f15e --- /dev/null +++ b/testsuite/test_008_surface_dipole/Longer.in @@ -0,0 +1,7 @@ + 5.66918063400000 0.00000000000000 0.00000000000000 + 0.00000000000000 5.66918063400000 0.00000000000000 + 0.00000000000000 0.00000000000000 14.99999999952342 + 3 + 0.3229424998 0.3229424998 0.5000000000 1 T T T + 0.0674088150 0.3229424998 0.5761442602 2 T T T + 0.5784761847 0.3229424998 0.5761442602 2 T T T diff --git a/testsuite/test_008_surface_dipole/O.ion b/testsuite/test_008_surface_dipole/O.ion new file mode 100644 index 000000000..d77a1c717 --- /dev/null +++ b/testsuite/test_008_surface_dipole/O.ion @@ -0,0 +1,3956 @@ + + + Git Branch: develop; tag, hash: v1.3-302-gab601c1b + Date generated : 2024/12/19 at 11:17 + + + Hamann code version : v3.3.1 + Hamann input file name: O.in (appended at end of file) + Core radii (bohr) : l=0 1.350 l=1 1.450 l=2 1.250 + 2 valence shells : 2s 2p + XC functional code : 000101 + XC description : GGA PBE96 + Includes partial core corrections + Pseudopotential type : ONCVPSP + + +O basis set with GGA PBE96 functional +n = 2, l = 0, 2 zetas + Radii: 4.91 2.58 +n = 2, l = 1, 2 zetas + Radii: 4.91 2.58 +n = 3, l = 2, 1 zetas, perturbative polarisation shell + Radii: 4.91 + + + O pb nrl pcec + + +O # Element symbol +O # Label + 8.00 # Atomic number + 6.0000000000 # Valence charge + 16.0000000000 # Mass + 0.0000000000 # Self energy + 2 5 # Lmax for basis, no of orbitals + 2 5 # Lmax for projectors, no of proj +# PAOs:_______________ + 0 2 1 0 2.000000 #orbital l, n, z, is_polarized, population + 492 0.0100088191331246 4.9143301943641768 + 0.00000000000 1.35992252930 + 0.01000881913 1.35996111231 + 0.02001763827 1.36007662611 + 0.03002645740 1.36026836708 + 0.04003527653 1.36053516420 + 0.05004409567 1.36087538175 + 0.06005291480 1.36128692308 + 0.07006173393 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4.72416263083 -1.27006812681 + 4.73417144997 -1.26738299169 + 4.74418026910 -1.26470918620 + 4.75418908823 -1.26204663881 + 4.76419790737 -1.25939527854 + 4.77420672650 -1.25675503504 + 4.78421554563 -1.25412583855 + 4.79422436477 -1.25150761987 + 4.80423318390 -1.24890031039 + 4.81424200303 -1.24630384207 + 4.82425082217 -1.24371814744 + 4.83425964130 -1.24114315957 + 4.84426846043 -1.23857881212 + 4.85427727957 -1.23602503925 + 4.86428609870 -1.23348177570 + 4.87429491783 -1.23094895674 + 4.88430373696 -1.22842651814 + 4.89431255610 -1.22591439622 + 4.90432137523 -1.22341252783 + 4.91433019436 -1.22091918180 +# Core:__________________________ + 173 0.01000116946 1.72020114769 # npts, delta, cutoff + 0.00000000000 3.42392161086 + 0.01000116946 3.42063920117 + 0.02000233893 3.41080963613 + 0.03000350839 3.39448578522 + 0.04000467785 3.37175526472 + 0.05000584732 3.34273970449 + 0.06000701678 3.30759373025 + 0.07000818624 3.26650367375 + 0.08000935571 3.21968602279 + 0.09001052517 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0.00001002972 + 1.09012747150 0.00000688673 + 1.10012864096 0.00000441853 + 1.11012981043 0.00000257492 + 1.12013097989 0.00000128992 + 1.13013214935 0.00000048750 + 1.14013331882 0.00000008662 + 1.15013448828 0.00000000552 + 1.16013565774 0.00000016535 + 1.17013682721 0.00000049288 + 1.18013799667 0.00000092258 + 1.19013916613 0.00000139798 + 1.20014033560 0.00000187237 + 1.21014150506 0.00000230896 + 1.22014267452 0.00000268066 + 1.23014384399 0.00000296945 + 1.24014501345 0.00000316543 + 1.25014618291 0.00000326580 + 1.26014735238 0.00000327361 + 1.27014852184 0.00000319656 + 1.28014969130 0.00000304575 + 1.29015086077 0.00000283458 + 1.30015203023 0.00000257761 + 1.31015319969 0.00000228972 + 1.32015436916 0.00000198528 + 1.33015553862 0.00000167754 + 1.34015670808 0.00000137819 + 1.35015787755 0.00000109698 + 1.36015904701 0.00000084161 + 1.37016021647 0.00000061761 + 1.38016138594 0.00000042844 + 1.39016255540 0.00000027562 + 1.40016372486 0.00000015891 + 1.41016489433 0.00000007659 + 1.42016606379 0.00000002576 + 1.43016723325 0.00000000258 + 1.44016840272 0.00000000264 + 1.45016957218 0.00000002117 + 1.46017074164 0.00000005334 + 1.47017191111 0.00000009447 + 1.48017308057 0.00000014021 + 1.49017425003 0.00000018671 + 1.50017541950 0.00000023066 + 1.51017658896 0.00000026943 + 1.52017775842 0.00000030104 + 1.53017892789 0.00000032420 + 1.54018009735 0.00000033823 + 1.55018126681 0.00000034300 + 1.56018243627 0.00000033893 + 1.57018360574 0.00000032680 + 1.58018477520 0.00000030771 + 1.59018594466 0.00000028300 + 1.60018711413 0.00000025413 + 1.61018828359 0.00000022258 + 1.62018945305 0.00000018981 + 1.63019062252 0.00000015718 + 1.64019179198 0.00000012590 + 1.65019296144 0.00000009698 + 1.66019413091 0.00000007122 + 1.67019530037 0.00000004919 + 1.68019646983 0.00000003124 + 1.69019763930 0.00000001747 + 1.70019880876 0.00000000791 + 1.71019997822 0.00000000238 + 1.72020114769 0.00000000000 + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +O 8.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 4.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +2 +# +# l, rc, ep, ncon, nbas, qcut +0 1.35000 -0.88057 4 8 8.40000 +1 1.45000 -0.33187 4 8 9.30000 +2 1.25000 0.10000 4 8 6.00000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 1.00000 +1 2 1.00000 +2 1 1.00000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.50000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 + diff --git a/testsuite/test_check_output.py b/testsuite/test_check_output.py index 901aa52f9..7ce939c4a 100644 --- a/testsuite/test_check_output.py +++ b/testsuite/test_check_output.py @@ -130,3 +130,12 @@ def test_007(self, key, testsuite_directory): res = results(path, key) np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True) + @pytest.mark.parametrize("key", ['Harris-Foulkes energy', + 'Max force', + 'Force residual', + 'Total stress']) + def test_008(self, key, testsuite_directory): + + path = os.path.join(testsuite_directory, "test_008_surface_dipole") + res = results(path, key) + np.testing.assert_allclose(res[0], res[1], rtol = precision(key), verbose = True)