From 543a8518e8db9a8314d11077f07856b70af630e1 Mon Sep 17 00:00:00 2001 From: Iruko Date: Tue, 17 Jan 2023 16:40:22 +0100 Subject: [PATCH 01/14] feat: sub. to calculate degeneracy of lists. Added subroutine utility_get_degen, which takes as inputs a list of real sorted elements eig and a degeneracy threshold degen_thr. It outputs a list deg containing the degree of degeneracy of each element of eig as described in the subroutine comment. --- src/utility.F90 | 56 +++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 56 insertions(+) diff --git a/src/utility.F90 b/src/utility.F90 index 309fc3dbd..af7fbf2b4 100644 --- a/src/utility.F90 +++ b/src/utility.F90 @@ -58,6 +58,7 @@ module w90_utility public :: utility_zgemm public :: utility_zgemmm public :: utility_zgemm_new + public :: utility_get_degen!ALVARO contains @@ -164,6 +165,61 @@ subroutine utility_zgemm_new(a, b, c, transa_opt, transb_opt) call zgemm(transa, transb, m, n, k, cmplx_1, a, size(a, 1), b, size(b, 1), cmplx_0, c, m) end subroutine utility_zgemm_new + !=============================================================! + subroutine utility_get_degen(eig,degen_thr,deg)!ALVARO + !========================================================================! + !Auxiliary routine to get the degree of degeneracy for a given list eig. ! + !The list is supposed to have it's elements stored in ascending order: ! + !eig(i + 1) >= eig(i). ! + !The degeneracy threshold is given by degen_thr. ! + !The results are set up such that if deg(i) = N, ! + !then eig(i) = eig(i + 1) = ... = eig(i + N - 1) ! + !with the equality holding up to degen_thr. ! + !If i < j < i + N - 1, then deg(j) = 0. ! + !If the value is nondegenerate, then deg(j) = 1. ! + !========================================================================! + + use w90_constants, only: dp + + implicit none + + real(kind=dp), intent(in) :: degen_thr + real(kind=dp), intent(in) :: eig(:) + + integer, intent(out) :: deg(:) + + integer :: i, j, dim + + deg = 0 + dim = size(eig) + + do i = 1, dim + do j = i, dim !In ascending order, + if (abs(eig(j) - eig(i)) .LE. degen_thr) then + !count number of elements equal to eig(i). + deg(i) = deg(i) + 1 + endif + enddo + enddo + + !In the case of eig(j+2)-eig(j+1)degen_thr (closely packed levels), + do i = dim - 1, 2, -1 + if ((deg(i).GT.1).AND.(deg(i-1).GT.1)) then + deg(i-1) = deg(i) + 1 !increase the degeneracy value of the + !degenerate level according to the degenerate levels following it. + deg(i+1) = 0 !Set the next levels to 0. + endif + enddo + + do i = dim - 1, 1, -1 + !At this point, the second index of a closely packed level shall be corrected. + if ((deg(i) .NE. 1) .AND. (deg(i) .GE. deg(i+1)) .AND. (deg(i+1) .GE. 1)) then + deg(i+1) = 0 + endif + enddo + + end subroutine utility_get_degen !================================================! function utility_zdotu(a, b) complex(kind=dp), intent(in) :: a(:), b(:) From 87ca03ecf5f4532abf58ad6ccb11cf87b6539a98 Mon Sep 17 00:00:00 2001 From: Iruko Date: Tue, 17 Jan 2023 17:35:58 +0100 Subject: [PATCH 02/14] feat: sub. to compute second band derivative. Included sub. to calculate the second band derivatives, which takes as inputs the number of eigenvalues, the eigenvalues and the first and second derivatives of the Hamiltonian matrix for directions a, b and (a, b) respectively. The output contains the second band derivatives for direction (a, b). --- src/postw90/wan_ham.F90 | 130 ++++++++++++++++++++++++++++++++++++++++ 1 file changed, 130 insertions(+) diff --git a/src/postw90/wan_ham.F90 b/src/postw90/wan_ham.F90 index 2faa52f34..ff19534e1 100644 --- a/src/postw90/wan_ham.F90 +++ b/src/postw90/wan_ham.F90 @@ -30,6 +30,7 @@ module w90_wan_ham public :: wham_get_D_h public :: wham_get_D_h_P_value + public :: wham_get_deleig_a_b !ALVARO public :: wham_get_eig_deleig public :: wham_get_eig_deleig_TB_conv public :: wham_get_eig_UU_HH_AA_sc @@ -425,6 +426,135 @@ subroutine wham_get_deleig_a(deleig_a, eig, delHH_a, UU, num_wann, pw90_band_der end subroutine wham_get_deleig_a + subroutine wham_get_deleig_a_b(deleig_a_b, num_wann, eig, delHH_a, delHH_b, delHH_a_b, UU, & + eta, pw90_band_deriv_degen, comm, error)!ALVARO + !===========================================! + ! ! + !! Second band derivatives d^2E/(dk_a dk_b) ! + ! ! + !===========================================! + + use w90_constants, only: dp + use w90_utility, only: utility_diagonalize, utility_rotate, utility_get_degen + use w90_postw90_types, only: pw90_band_deriv_degen_type + use w90_comms, only: w90comm_type + + ! Arguments + ! + integer, intent(in) :: num_wann + real(kind=dp), intent(in) :: eig(:) + real(kind=dp), intent(in) :: eta + complex(kind=dp), intent(in) :: delHH_a(:, :), delHH_b(:, :), & + delHH_a_b(:, :), UU(:, :) + type(pw90_band_deriv_degen_type), intent(in) :: pw90_band_deriv_degen + + real(kind=dp), intent(out) :: deleig_a_b(:) + + type(w90_error_type), allocatable, intent(out) :: error + type(w90comm_type), intent(in) :: comm + + !Misc + ! + complex(kind=dp), allocatable :: D_b(:,:), delHH_bar_a(:, :), & + delHH_bar_b(:, :), delHH_bar_a_b(:,:), & + mu_ten_a_b(:,:), dummy_rot(:,:) + real(kind=dp), allocatable :: dummy_eig(:) + integer, allocatable :: g(:) + integer :: i, j + + allocate (D_b(num_wann, num_wann),delHH_bar_a(num_wann, num_wann), & + delHH_bar_b(num_wann, num_wann), delHH_bar_a_b(num_wann, num_wann), & + mu_ten_a_b(num_wann, num_wann)) + + allocate (g(num_wann)) + + !Get bar-ed quantities. + delHH_bar_a = utility_rotate(delHH_a, UU, num_wann) + delHH_bar_b = utility_rotate(delHH_b, UU, num_wann) + delHH_bar_a_b = utility_rotate(delHH_a_b, UU, num_wann) + + !Get degenerate level indices and dimensions for energy eigenvalues. + call utility_get_degen(eig, pw90_band_deriv_degen%degen_thr, g) + + if (maxval(g) .GT. 1) then + + !Degenerate band case. + ! + + !Define the anti-Hermitian matrix D_b as in Eq.(32) YWVS07. + !Here I have included a regularisation given by eta. + !It explains the (small) diference between the previous version of this routine and + !the deprecated routine wham_get_eig_deleig_massterm. + ! + do i = 1, num_wann + do j = 1, num_wann + if (abs(eig(i) - eig(j)) .LE. pw90_band_deriv_degen%degen_thr) then + D_b(i, j) = 0.0_dp + else + D_b(i, j) = delHH_bar_b(i,j)*((eig(j) - eig(i))/((eig(j) - eig(i))**2 + eta**2)) + endif + enddo + enddo + + !Compute Eq.(28) YWVS07. + ! + mu_ten_a_b = matmul(delHH_bar_a, D_b) + mu_ten_a_b = delHH_bar_a_b + mu_ten_a_b + transpose(conjg(mu_ten_a_b)) + + !The mass tensor mu_ten_a_b must be diagonalized in the degenerate subspaces. + !The eigenvalues are the needed results. + + do j = 1, num_wann !For each eigenvalue, + + if (g(j) .GT. 1) then !check degeneracy + + allocate(dummy_rot(g(j), g(j))) + !and compute the eigenvalues of mu_ten_a_b in the + !degenerate band subspace. Then write + !them in the corresponding indices of deleig_a_b. + call utility_diagonalize(mu_ten_a_b(j:j + g(j) - 1,j:j + g(j) - 1), & + g(j), deleig_a_b(j:j+g(j)-1), dummy_rot, error, comm) + deallocate(dummy_rot) + + elseif (g(j) .EQ. 0) then !Cycle for the other values on the degenerate subspace. + + cycle + + else !Nondegenerate eigenvalue case, just diagonal elements. + + deleig_a_b(j) = real(mu_ten_a_b(j, j), dp) + + endif + + enddo + + else + + !Define the anti-Hermitian matrix D_b as in Eq.(32) YWVS07. + ! + do i = 1, num_wann + do j = 1, num_wann + if (i .EQ. j) then + D_b(i, j) = 0.0_dp + else + D_b(i, j) = delHH_bar_b(i,j)*((eig(j) - eig(i))/((eig(j) - eig(i))**2 + eta**2)) + endif + enddo + enddo + + !Compute Eq.(28) YWVS07. + !The diagonal elements of this matrix are needed in this case. + ! + mu_ten_a_b = matmul(delHH_bar_a,D_b) + mu_ten_a_b = delHH_bar_a_b + mu_ten_a_b + transpose(conjg(mu_ten_a_b)) + do i = 1, num_wann + deleig_a_b(i) = real(mu_ten_a_b(i, i),dp) + enddo + + endif + + end subroutine wham_get_deleig_a_b + !================================================! subroutine wham_get_eig_deleig(dis_manifold, kpt_latt, pw90_band_deriv_degen, ws_region, & print_output, wannier_data, ws_distance, wigner_seitz, delHH, HH, & From 44bf2198c71c6d9881591ba5b4eb9c620c4e6379 Mon Sep 17 00:00:00 2001 From: Iruko Date: Wed, 18 Jan 2023 13:57:09 +0100 Subject: [PATCH 03/14] feat: subs. to calculate ic, jc. Implemented subs to calculate injection and jerk current response tensors contribution at point kpt. Also included eval_ic, eval_jc, which if .true. will calculate the relevant integral over the BZ. bug: backtrace error for wham_get_deleig_a_b. --- src/postw90/berry.F90 | 623 +++++++++++++++++++++++++++++++++++++++- src/postw90/wan_ham.F90 | 3 + 2 files changed, 623 insertions(+), 3 deletions(-) diff --git a/src/postw90/berry.F90 b/src/postw90/berry.F90 index 6c36db7da..1ca4a4553 100644 --- a/src/postw90/berry.F90 +++ b/src/postw90/berry.F90 @@ -177,6 +177,12 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k ! shift current real(kind=dp), allocatable :: sc_k_list(:, :, :) real(kind=dp), allocatable :: sc_list(:, :, :) + ! injection current !ALVARO + complex(kind=dp), allocatable :: ic_k_list(:, :, :, :) + complex(kind=dp), allocatable :: ic_list(:, :, :, :) + ! jerk current !ALVARO + complex(kind=dp), allocatable :: jc_k_list(:, :, :) + complex(kind=dp), allocatable :: jc_list(:, :, :) ! kdotp complex(kind=dp), allocatable :: kdotp(:, :, :, :, :) ! Complex optical conductivity, dividided into Hermitean and @@ -209,13 +215,14 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k real(kind=dp) :: cell_volume real(kind=dp) :: kweight, kweight_adpt, kpt(3), db1, db2, db3, fac, rdum, vdum(3) - integer :: n, i, j, k, jk, ikpt, if, ierr, loop_x, loop_y, loop_z, kdotp_nbands + integer :: n, i, j, k, l, jk, il, ikpt, if, ierr, loop_x, loop_y, loop_z, kdotp_nbands !ALVARO integer :: loop_xyz, loop_adpt, adpt_counter_list(fermi_n), ifreq, file_unit integer :: my_node_id, num_nodes character(len=120) :: file_name - logical :: eval_ahc, eval_morb, eval_kubo, not_scannable, eval_sc, eval_shc, eval_kdotp + logical :: eval_ahc, eval_morb, eval_kubo, not_scannable, eval_sc, eval_shc, eval_kdotp, & + eval_ic, eval_jc!ALVARO logical :: ladpt_kmesh logical :: ladpt(fermi_n) @@ -247,13 +254,17 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k eval_morb = .false. eval_kubo = .false. eval_sc = .false. + eval_ic = .false. !ALVARO + eval_jc = .false. !ALVARO eval_shc = .false. eval_kdotp = .false. if (index(pw90_berry%task, 'ahc') > 0) eval_ahc = .true. if (index(pw90_berry%task, 'morb') > 0) eval_morb = .true. if (index(pw90_berry%task, 'kubo') > 0) eval_kubo = .true. - if (index(pw90_berry%task, 'sc') > 0) eval_sc = .true. + if (index(pw90_berry%task, 'sc') > 0) eval_sc = .true. !ALVARO + if (index(pw90_berry%task, 'ic') > 0) eval_ic = .true. !ALVARO + if (index(pw90_berry%task, 'jc') > 0) eval_jc = .true. if (index(pw90_berry%task, 'shc') > 0) eval_shc = .true. if (index(pw90_berry%task, 'kdotp') > 0) eval_kdotp = .true. @@ -365,6 +376,40 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k sc_list = 0.0_dp endif + if (eval_ic) then!ALVARO + call get_HH_R(dis_manifold, kpt_latt, print_output, wigner_seitz, HH_R, u_matrix, v_matrix, & + eigval, real_lattice, scissors_shift, num_bands, num_kpts, num_wann, & + num_valence_bands, effective_model, have_disentangled, seedname, stdout, & + timer, error, comm) + if (allocated(error)) return + call get_AA_R(pw90_berry, dis_manifold, kmesh_info, kpt_latt, print_output, AA_R, HH_R, & + v_matrix, eigval, wigner_seitz%irvec, wigner_seitz%nrpts, num_bands, num_kpts, & + num_wann, effective_model, have_disentangled, seedname, stdout, timer, error, & + comm) + if (allocated(error)) return + allocate (ic_k_list(3, 3, 3, pw90_berry%kubo_nfreq)) + allocate (ic_list(3, 3, 3, pw90_berry%kubo_nfreq)) + ic_k_list = cmplx_0 + ic_list = cmplx_0 + endif + + if (eval_jc) then!ALVARO + call get_HH_R(dis_manifold, kpt_latt, print_output, wigner_seitz, HH_R, u_matrix, v_matrix, & + eigval, real_lattice, scissors_shift, num_bands, num_kpts, num_wann, & + num_valence_bands, effective_model, have_disentangled, seedname, stdout, & + timer, error, comm) + if (allocated(error)) return + call get_AA_R(pw90_berry, dis_manifold, kmesh_info, kpt_latt, print_output, AA_R, HH_R, & + v_matrix, eigval, wigner_seitz%irvec, wigner_seitz%nrpts, num_bands, num_kpts, & + num_wann, effective_model, have_disentangled, seedname, stdout, timer, error, & + comm) + if (allocated(error)) return + allocate (jc_k_list(6, 6, pw90_berry%kubo_nfreq)) + allocate (jc_list(6, 6, pw90_berry%kubo_nfreq)) + jc_k_list = cmplx_0 + jc_list = cmplx_0 + endif + if (eval_shc) then call get_HH_R(dis_manifold, kpt_latt, print_output, wigner_seitz, HH_R, u_matrix, v_matrix, & @@ -455,6 +500,12 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k if (eval_sc) write (stdout, '(/,3x,a)') & '* Shift current' + if (eval_ic) write (stdout, '(/,3x,a)') &!ALVARO + '* Injection current' + + if (eval_jc) write (stdout, '(/,3x,a)') &!ALVARO + '* Jerk current' + if (eval_shc) then write (stdout, '(/,3x,a)') '* Spin Hall Conductivity' if (index(pw90_spin_hall%method, 'qiao') > 0) then @@ -662,6 +713,28 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k sc_list = sc_list + sc_k_list*kweight end if + if (eval_ic) then!ALVARO + call berry_get_ic_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & + ws_region, print_output, pw90_band_deriv_degen, wannier_data, & + ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & + kpt, real_lattice, ic_k_list, mp_grid, scissors_shift, num_bands, & + num_kpts, num_wann, num_valence_bands, effective_model, & + have_disentangled, seedname, stdout, timer, error, comm) + if (allocated(error)) return + ic_list = ic_list + ic_k_list*kweight + end if + + if (eval_jc) then!ALVARO + call berry_get_jc_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & + ws_region, print_output, pw90_band_deriv_degen, wannier_data, & + ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & + kpt, real_lattice, jc_k_list, mp_grid, scissors_shift, num_bands, & + num_kpts, num_wann, num_valence_bands, effective_model, & + have_disentangled, seedname, stdout, timer, error, comm) + if (allocated(error)) return + jc_list = jc_list + jc_k_list*kweight + end if + ! ***END COPY OF CODE BLOCK 1*** if (eval_shc) then @@ -870,6 +943,28 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k sc_list = sc_list + sc_k_list*kweight end if + if (eval_ic) then!ALVARO + call berry_get_ic_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & + ws_region, print_output, pw90_band_deriv_degen, wannier_data, & + ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & + kpt, real_lattice, ic_k_list, mp_grid, scissors_shift, num_bands, & + num_kpts, num_wann, num_valence_bands, effective_model, & + have_disentangled, seedname, stdout, timer, error, comm) + if (allocated(error)) return + ic_list = ic_list + ic_k_list*kweight + end if + + if (eval_jc) then!ALVARO + call berry_get_jc_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & + ws_region, print_output, pw90_band_deriv_degen, wannier_data, & + ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & + kpt, real_lattice, jc_k_list, mp_grid, scissors_shift, num_bands, & + num_kpts, num_wann, num_valence_bands, effective_model, & + have_disentangled, seedname, stdout, timer, error, comm) + if (allocated(error)) return + jc_list = jc_list + jc_k_list*kweight + end if + ! ***END CODE BLOCK 1*** if (eval_shc) then @@ -994,6 +1089,16 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k if (allocated(error)) return end if + if (eval_ic) then!ALVARO + call comms_reduce(ic_list(1, 1, 1, 1), 3*3*3*pw90_berry%kubo_nfreq, 'SUM', error, comm) + if (allocated(error)) return + end if + + if (eval_jc) then!ALVARO + call comms_reduce(jc_list(1, 1, 1), 6*6*pw90_berry%kubo_nfreq, 'SUM', error, comm) + if (allocated(error)) return + end if + if (eval_shc) then if (pw90_spin_hall%freq_scan) then call comms_reduce(shc_freq(1), pw90_berry%kubo_nfreq, 'SUM', error, comm) @@ -1443,6 +1548,114 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k endif + if (eval_ic) then!ALVARO + ! -----------------------------! + ! Injection current + ! -----------------------------! + + ! -------------------------------------------------------------------- + ! At this point jc_list contains + ! + ! (1/N) sum_k r_^{b}_{mn}r^{c}_{nm}*(\partial_{a}eps_{nm})*\delta(w_{nm}-w), + ! + ! an approximation to + ! + ! V_c int dk/(2.pi)^3 r_^{b}_{mn}r^{c}_{nm}*(\partial_{a}eps_{nm})*\delta(w_{nm}-w) + ! + ! (V_c is the cell volume). We want + ! + ! nu_{abc}=(-pi.e^3/(hbar^2)) int dk/(2.pi)^3 [r_^{b}_{mn}r^{c}_{nm}*(\partial_{a}w_{nm})*\delta(w_{nm}-w)]. + ! -------------------------------------------------------------------- + ! We have to: + ! i) Divide by V_c, so the integrand will be adimensional. + ! ii) Multiply by -pi.e^3/(hbar^2). This gets the result on Amperes/Volt^2 Second. + + + fac = (-1.0_dp)*pi*physics%elem_charge_SI**3/(physics%hbar_SI**(2)*cell_volume) + write (stdout, '(/,1x,a)') & + '----------------------------------------------------------' + write (stdout, '(1x,a)') & + 'Output data files related to injection current: ' + write (stdout, '(1x,a)') & + '----------------------------------------------------------' + + do i = 1, 3 + do j = 1, 3 + do k = 1, 3 + file_name = trim(seedname)//'-ic_'// & + achar(119 + i)//achar(119 + j)//achar(119 + k)//'.dat' + file_name = trim(file_name) + file_unit = io_file_unit() + write (stdout, '(/,3x,a)') '* '//file_name + open (file_unit, FILE=file_name, STATUS='UNKNOWN', FORM='FORMATTED') + do ifreq = 1, pw90_berry%kubo_nfreq + write (file_unit, '(3E18.8E3)') real(pw90_berry%kubo_freq_list(ifreq), dp), & + fac*real(ic_list(i, j, k, ifreq),dp), fac*aimag(ic_list(i, j, k, ifreq)) + enddo + close (file_unit) + enddo + enddo + enddo + + endif + + if (eval_jc) then!ALVARO + ! -----------------------------! + ! Jerk current + ! -----------------------------! + + ! -------------------------------------------------------------------- + ! At this point jc_list contains + ! + ! (1/N) sum_k r_^{b}_{mn}r^{c}_{nm}*(\partial^2_{ad}w_{nm})*\delta(w_{nm}-w), + ! + ! an approximation to + ! + ! V_c int dk/(2.pi)^3 r_^{b}_{mn}r^{c}_{nm}*(\partial^2_{ad}w_{nm})*\delta(w_{nm}-w) + ! + ! (V_c is the cell volume). We want + ! + ! iota_{abcd}=(2*pi.e^4/(hbar^3)) int dk/(2.pi)^3 [r_^{b}_{mn}r^{c}_{nm}*(\partial^2_{ad}w_{nm})*\delta(w_{nm}-w)]. + ! -------------------------------------------------------------------- + ! We have to: + ! i) Divide by V_c, so the integrand will be in units of Angstroms. + ! ii) Multiply by 10^{-10} to pass from Angstrom to Meter. + ! iii) Multiply by 2*pi.e^4/(hbar^3)=3.53*10^{27}Amperes/(Seconds^2 Volts^3) to obtain the results in Amperes*Meter/(Seconds^2 Volts^3). + + + fac = (1.0E-10_dp)*2*pi*physics%elem_charge_SI**4/(physics%hbar_SI**(3)*cell_volume) + write (stdout, '(/,1x,a)') & + '----------------------------------------------------------' + write (stdout, '(1x,a)') & + 'Output data files related to jerk current: ' + write (stdout, '(1x,a)') & + 'Factor to convert from Angstrom^4 to Amperes*Meter/(Volt^3*Sec^2):' + write (stdout,fmt="(2E18.8E3)") fac + write (stdout, '(1x,a)') & + '----------------------------------------------------------' + + do il = 1, 6 + i = alpha_S(il) + l = beta_S(il) + do jk = 1, 6 + j = alpha_S(jk) + k = beta_S(jk) + file_name = trim(seedname)//'-jc_'// & + achar(119 + i)//achar(119 + j)//achar(119 + k)//achar(119 + l)//'.dat' + file_name = trim(file_name) + file_unit = io_file_unit() + write (stdout, '(/,3x,a)') '* '//file_name + open (file_unit, FILE=file_name, STATUS='UNKNOWN', FORM='FORMATTED') + do ifreq = 1, pw90_berry%kubo_nfreq + write (file_unit, '(2E18.8E3)') real(pw90_berry%kubo_freq_list(ifreq), dp), & + fac*real(jc_list(il, jk, ifreq),dp) + enddo + close (file_unit) + enddo + enddo + + endif + ! -----------------------! ! Spin Hall conductivity ! ! -----------------------! @@ -2139,6 +2352,191 @@ subroutine berry_get_kubo_k(pw90_berry, dis_manifold, fermi_energy_list, kpt_lat end subroutine berry_get_kubo_k + subroutine berry_get_ic_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & + ws_region, print_output, pw90_band_deriv_degen, wannier_data, & + ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & + kpt, real_lattice, ic_k_list, mp_grid, scissors_shift, num_bands, & + num_kpts, num_wann, num_valence_bands, effective_model, & + have_disentangled, seedname, stdout, timer, error, comm)!ALVARO + + use w90_constants, only: dp, cmplx_0, cmplx_i + use w90_utility, only: utility_diagonalize, utility_w0gauss_vec, & + utility_rotate, utility_recip_lattice_base + use w90_postw90_common, only: pw90common_fourier_R_to_k_new_second_d, & + pw90common_fourier_R_to_k_vec_dadb, & + pw90common_get_occ, & + pw90common_kmesh_spacing + use w90_wan_ham, only: wham_get_eig_deleig, & + wham_get_D_h_P_value, & + wham_get_deleig_a_b + use w90_comms, only: w90comm_type + use w90_types, only: print_output_type, wannier_data_type, & + dis_manifold_type, kmesh_info_type, & + ws_region_type, ws_distance_type, timer_list_type + use w90_postw90_types, only: pw90_berry_mod_type, pw90_band_deriv_degen_type, & + wigner_seitz_type + + implicit none + ! Arguments + ! + type(pw90_berry_mod_type), intent(in) :: pw90_berry + type(dis_manifold_type), intent(in) :: dis_manifold + type(pw90_band_deriv_degen_type), intent(in) :: pw90_band_deriv_degen + type(print_output_type), intent(in) :: print_output + type(ws_region_type), intent(in) :: ws_region + type(w90comm_type), intent(in) :: comm + type(wannier_data_type), intent(in) :: wannier_data + type(wigner_seitz_type), intent(inout) :: wigner_seitz + type(ws_distance_type), intent(inout) :: ws_distance + type(timer_list_type), intent(inout) :: timer + type(w90_error_type), allocatable, intent(out) :: error + + integer, intent(in) :: num_wann, num_bands, num_kpts, & + num_valence_bands, stdout, mp_grid(3) + character(len=50), intent(in) :: seedname + logical, intent(in) :: have_disentangled, effective_model + real(kind=dp), intent(in) :: kpt(3), real_lattice(3, 3), & + scissors_shift, eigval(:, :), & + kpt_latt(:, :) + real(kind=dp), allocatable, intent(in) :: fermi_energy_list(:) + complex(kind=dp), intent(out) :: ic_k_list(:, :, :, :) + complex(kind=dp), intent(in) :: u_matrix(:, :, :), v_matrix(:, :, :) + complex(kind=dp), allocatable, intent(inout) :: AA_R(:, :, :, :) ! <0n|r|Rm> + complex(kind=dp), allocatable, intent(inout) :: HH_R(:, :, :) ! <0n|r|Rm> + + + !LOCALS + complex(kind=dp), allocatable :: UU(:, :), AA(:, :, :), & + r_pos(:,:,:), HH(:, :), & + HH_da(:, :, :), D_h(:,:,:) + real(kind=dp), allocatable :: eig(:), eig_da(:, :), & + occ(:) + real(kind=dp) :: recip_lattice(3, 3), volume, & + wmin, wmax, wstep, occ_fac, & + omega(pw90_berry%kubo_nfreq), delta(pw90_berry%kubo_nfreq), & + eta_smr, Delta_k, vdum(3), joint_level_spacing + integer :: a, b, c, i, n, m, iend, istart + + allocate (UU(num_wann, num_wann)) + allocate (AA(num_wann, num_wann, 3)) + allocate (r_pos(num_wann, num_wann, 3)) + allocate (HH_da(num_wann, num_wann, 3)) + allocate (HH(num_wann, num_wann)) + allocate (D_h(num_wann, num_wann, 3)) + allocate (eig(num_wann)) + allocate (eig_da(num_wann, 3)) + allocate (occ(num_wann)) + + !Get Hamiltonian matrix, bands, its derivatives, D_h and UU. + + call pw90common_fourier_R_to_k_new_second_d(kpt, HH_R, num_wann, ws_region, wannier_data, & + real_lattice, mp_grid, ws_distance, & + wigner_seitz, error, comm, & + OO=HH, & + OO_da=HH_da(:, :, :)) + if (allocated(error)) return + + call wham_get_eig_deleig(dis_manifold, kpt_latt, pw90_band_deriv_degen, ws_region, & + print_output, wannier_data, ws_distance, wigner_seitz, HH_da, HH, & + HH_R, u_matrix, UU, v_matrix, eig_da, eig, eigval, kpt, & + real_lattice, scissors_shift, mp_grid, num_bands, num_kpts, & + num_wann, num_valence_bands, effective_model, have_disentangled, & + seedname, stdout, timer, error, comm) + if (allocated(error)) return + + call wham_get_D_h_P_value(pw90_berry, HH_da, D_h, UU, eig, num_wann) + + !Get Berry connection AA. + call pw90common_fourier_R_to_k_vec_dadb(ws_region, wannier_data, ws_distance, & + wigner_seitz, AA_R, kpt, real_lattice, mp_grid, & + num_wann, error, comm, OO_da=AA) + if (allocated(error)) return + !Obtain the position operator matrix elements in the Hamiltonian basis. + !See Eq. (25) WYSV06. + do i = 1, 3 + r_pos(:, :, i) = utility_rotate(AA(:, :, i), UU, num_wann) + cmplx_i*D_h(:,:,i) + enddo + + !Get electronic occupations + call pw90common_get_occ(fermi_energy_list(1), eig, occ, num_wann) + + !Calculate k-spacing in case of adaptive smearing. + call utility_recip_lattice_base(real_lattice, recip_lattice, volume) + if (pw90_berry%kubo_smearing%use_adaptive) Delta_k = pw90common_kmesh_spacing(pw90_berry%kmesh%mesh, recip_lattice) + + !Setup for frequency-related quantities. + omega = real(pw90_berry%kubo_freq_list(:), dp) + wmin = omega(1) + wmax = omega(pw90_berry%kubo_nfreq) + wstep = omega(2) - omega(1) + + !Initialize ic_k_list. + ic_k_list = cmplx_0 + + !Loop on every spatial index. + do a = 1, 3 + + do b = 1, 3 + + do c = 1, 3 + + !Loop on bands. + do n = 1, num_wann + do m = 1, num_wann + + !Cycle diagonal matrix elements and bands above the maximum. + if (n == m) cycle + if (eig(m) > pw90_berry%kubo_eigval_max .or. eig(n) > pw90_berry%kubo_eigval_max) cycle + !Setup T=0 occupation factors. + occ_fac = (occ(n) - occ(m)) + if (abs(occ_fac) < 1e-10) cycle + + !Set delta function smearing. + if (pw90_berry%kubo_smearing%use_adaptive) then + vdum(:) = eig_da(m, :) - eig_da(n, :) + joint_level_spacing = sqrt(dot_product(vdum(:), vdum(:)))*Delta_k + eta_smr = min(joint_level_spacing*pw90_berry%kubo_smearing%adaptive_prefactor, & + pw90_berry%kubo_smearing%adaptive_max_width) + else + eta_smr = pw90_berry%kubo_smearing%fixed_width + endif + + !Restrict to energy window spanning [-sc_w_thr*eta_smr,+sc_w_thr*eta_smr]. + !Outside this range, the two delta functions are virtually zero. + if (((eig(n) - eig(m) + pw90_berry%sc_w_thr*eta_smr < wmin) .or. & + (eig(n) - eig(m) - pw90_berry%sc_w_thr*eta_smr > wmax)) .and. & + ((eig(m) - eig(n) + pw90_berry%sc_w_thr*eta_smr < wmin) .or. & + (eig(m) - eig(n) - pw90_berry%sc_w_thr*eta_smr > wmax))) cycle + + !Compute delta(E_nm-w), + !choose energy window spanning [-sc_w_thr*eta_smr,+sc_w_thr*eta_smr]. + istart = max(int((eig(n) - eig(m) - pw90_berry%sc_w_thr*eta_smr - wmin)/wstep + 1), 1) + iend = min(int((eig(n) - eig(m) + pw90_berry%sc_w_thr*eta_smr - wmin)/wstep + 1), pw90_berry%kubo_nfreq) + + !Multiply matrix elements with delta function for the relevant frequencies. + delta = 0.0_dp + if (istart <= iend) then + + delta(istart:iend) = & + utility_w0gauss_vec((eig(m) - eig(n) + omega(istart:iend))/eta_smr, pw90_berry%kubo_smearing%type_index, error, comm)/eta_smr + if (allocated(error)) return + + do i=1, pw90_berry%kubo_nfreq + !Compute the integrand of Eq. (33) of 10.1103/PhysRevB.52.14636. + ic_k_list(a,b,c,i) = ic_k_list(a,b,c,i) + (eig_da(m,a)-eig_da(n,a))*r_pos(n,m,b)*r_pos(m,n,c)*occ_fac*delta(i) + enddo + + endif + + enddo!m + enddo!n + + enddo!c + enddo!b + enddo!a + + end subroutine berry_get_ic_klist + subroutine berry_get_sc_klist(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, kpt_latt, & ws_region, print_output, pw90_band_deriv_degen, wannier_data, & ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & @@ -2457,6 +2855,225 @@ subroutine berry_get_sc_klist(pw90_berry, dis_manifold, fermi_energy_list, kmesh end subroutine berry_get_sc_klist + subroutine berry_get_jc_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & + ws_region, print_output, pw90_band_deriv_degen, wannier_data, & + ws_distance, wigner_seitz, AA_R, HH_R, u_matrix, v_matrix, eigval, & + kpt, real_lattice, jc_k_list, mp_grid, scissors_shift, num_bands, & + num_kpts, num_wann, num_valence_bands, effective_model, & + have_disentangled, seedname, stdout, timer, error, comm)!ALVARO + + use w90_constants, only: dp, cmplx_0, cmplx_i + use w90_utility, only: utility_diagonalize, utility_w0gauss_vec, & + utility_rotate, utility_recip_lattice_base + use w90_postw90_common, only: pw90common_fourier_R_to_k_new_second_d, & + pw90common_fourier_R_to_k_vec_dadb, & + pw90common_get_occ, & + pw90common_kmesh_spacing + use w90_wan_ham, only: wham_get_eig_deleig, & + wham_get_D_h_P_value, & + wham_get_deleig_a_b + use w90_comms, only: w90comm_type + use w90_types, only: print_output_type, wannier_data_type, & + dis_manifold_type, kmesh_info_type, & + ws_region_type, ws_distance_type, & + timer_list_type + use w90_postw90_types, only: pw90_berry_mod_type, pw90_band_deriv_degen_type, & + wigner_seitz_type + + implicit none + ! Arguments + ! + type(pw90_berry_mod_type), intent(in) :: pw90_berry + type(dis_manifold_type), intent(in) :: dis_manifold + type(pw90_band_deriv_degen_type), intent(in) :: pw90_band_deriv_degen + type(print_output_type), intent(in) :: print_output + type(ws_region_type), intent(in) :: ws_region + type(w90comm_type), intent(in) :: comm + type(wannier_data_type), intent(in) :: wannier_data + type(wigner_seitz_type), intent(inout) :: wigner_seitz + type(ws_distance_type), intent(inout) :: ws_distance + type(timer_list_type), intent(inout) :: timer + type(w90_error_type), allocatable, intent(out) :: error + + integer, intent(in) :: num_wann, num_bands, & + num_kpts, num_valence_bands, & + mp_grid(3), stdout + + real(kind=dp), intent(in) :: kpt(3), real_lattice(3, 3), & + kpt_latt(:, :), eigval(:, :), & + scissors_shift + complex(kind=dp), intent(out) :: jc_k_list(:, :, :) + real(kind=dp), allocatable, intent(in) :: fermi_energy_list(:) + logical, intent(in) :: have_disentangled, effective_model + character(len=50), intent(in) :: seedname + complex(kind=dp), intent(in) :: u_matrix(:, :, :), v_matrix(:, :, :) + complex(kind=dp), allocatable, intent(inout) :: AA_R(:, :, :, :) ! <0n|r|Rm> + complex(kind=dp), allocatable, intent(inout) :: HH_R(:, :, :) ! <0n|r|Rm> + + + !LOCALS + complex(kind=dp), allocatable :: UU(:, :) + complex(kind=dp), allocatable :: AA(:, :, :), r_pos(:,:,:) + complex(kind=dp), allocatable :: HH_da(:, :, :) + complex(kind=dp), allocatable :: HH_dadb(:, :, :, :) + complex(kind=dp), allocatable :: HH(:, :) + complex(kind=dp), allocatable :: D_h(:,:,:) + real(kind=dp), allocatable :: eig(:) + real(kind=dp), allocatable :: eig_da(:, :) + real(kind=dp), allocatable :: occ(:) + real(kind=dp), allocatable :: mu(:,:,:) + real(kind=dp) :: recip_lattice(3, 3), volume + + integer :: a, ad, b, bc, c, d, & + i, n, m, iend, istart + real(kind=dp) :: wmin, wmax, wstep, & + occ_fac, omega(pw90_berry%kubo_nfreq), & + delta(pw90_berry%kubo_nfreq), eta_smr, & + Delta_k, vdum(3), & + joint_level_spacing + + allocate (UU(num_wann, num_wann)) + allocate (AA(num_wann, num_wann, 3)) + allocate (r_pos(num_wann, num_wann, 3)) + allocate (HH_da(num_wann, num_wann, 3)) + allocate (HH_dadb(num_wann, num_wann, 3, 3)) + allocate (HH(num_wann, num_wann)) + allocate (D_h(num_wann, num_wann, 3)) + allocate (eig(num_wann)) + allocate (eig_da(num_wann, 3)) + allocate (occ(num_wann)) + allocate (mu(num_wann,3,3)) + + !Get Hamiltonian matrix, bands, its derivatives, D_h and UU. + + call pw90common_fourier_R_to_k_new_second_d(kpt, HH_R, num_wann, ws_region, wannier_data, & + real_lattice, mp_grid, ws_distance, & + wigner_seitz, error, comm, & + OO=HH, & + OO_da=HH_da(:, :, :), & + OO_dadb=HH_dadb(:, :, :, :)) + if (allocated(error)) return + + call wham_get_eig_deleig(dis_manifold, kpt_latt, pw90_band_deriv_degen, ws_region, & + print_output, wannier_data, ws_distance, wigner_seitz, HH_da, HH, & + HH_R, u_matrix, UU, v_matrix, eig_da, eig, eigval, kpt, & + real_lattice, scissors_shift, mp_grid, num_bands, num_kpts, & + num_wann, num_valence_bands, effective_model, have_disentangled, & + seedname, stdout, timer, error, comm) + if (allocated(error)) return + + call wham_get_D_h_P_value(pw90_berry, HH_da, D_h, UU, eig, num_wann) + + !Get Berry connection AA. + call pw90common_fourier_R_to_k_vec_dadb(ws_region, wannier_data, ws_distance, & + wigner_seitz, AA_R, kpt, real_lattice, mp_grid, & + num_wann, error, comm, OO_da=AA) + if (allocated(error)) return + !Obtain the position operator matrix elements in the Hamiltonian basis. + !See Eq. (25) WYSV06. + do i = 1, 3 + r_pos(:, :, i) = utility_rotate(AA(:, :, i), UU, num_wann) + cmplx_i*D_h(:,:,i) + enddo + + !Get electronic occupations + call pw90common_get_occ(fermi_energy_list(1), eig, occ, num_wann) + + !Calculate k-spacing in case of adaptive smearing. + call utility_recip_lattice_base(real_lattice, recip_lattice, volume) + if (pw90_berry%kubo_smearing%use_adaptive) Delta_k = pw90common_kmesh_spacing(pw90_berry%kmesh%mesh, recip_lattice) + + !Setup for frequency-related quantities. + omega = real(pw90_berry%kubo_freq_list(:), dp) + wmin = omega(1) + wmax = omega(pw90_berry%kubo_nfreq) + wstep = omega(2) - omega(1) + + !Initialize jc_k_list. + jc_k_list = cmplx_0 + + !Loop on a, d spatial indices. + do ad = 1, 6!Exploit the a <-> d symmetry of the second band derivative. + + a = alpha_S(ad) + d = beta_S(ad) + + !Get 2nd band derivative. + call wham_get_deleig_a_b(mu(:,a,d), num_wann, eig, HH_da(:, :, a), HH_da(:, :, d), HH_dadb(:, :, a, d), UU, & + pw90_berry%sc_eta, pw90_band_deriv_degen, comm, error) + if (allocated(error)) return + mu(:,d,a) = mu(:,a,d) + + enddo + + !Loop on every spatial index. + do ad = 1, 6!Exploit the a <-> d symmetry of the jerk current tensor. + + a = alpha_S(ad) + d = beta_S(ad) + + do bc = 1, 6!Exploit the b <-> c symmetry of the jerk current tensor. + + b = alpha_S(bc) + c = beta_S(bc) + + !Loop on bands. + do n = 1, num_wann + do m = 1, num_wann + + !Cycle diagonal matrix elements and bands above the maximum. + if (n == m) cycle + if (eig(m) > pw90_berry%kubo_eigval_max .or. eig(n) > pw90_berry%kubo_eigval_max) cycle + !Setup T=0 occupation factors. + occ_fac = (occ(n) - occ(m)) + if (abs(occ_fac) < 1e-10) cycle + + !Set delta function smearing. + if (pw90_berry%kubo_smearing%use_adaptive) then + vdum(:) = eig_da(m, :) - eig_da(n, :) + joint_level_spacing = sqrt(dot_product(vdum(:), vdum(:)))*Delta_k + eta_smr = min(joint_level_spacing*pw90_berry%kubo_smearing%adaptive_prefactor, & + pw90_berry%kubo_smearing%adaptive_max_width) + else + eta_smr = pw90_berry%kubo_smearing%fixed_width + endif + + !Restrict to energy window spanning [-sc_w_thr*eta_smr,+sc_w_thr*eta_smr]. + !Outside this range, the two delta functions are virtually zero + if (((eig(n) - eig(m) + pw90_berry%sc_w_thr*eta_smr < wmin) .or. & + (eig(n) - eig(m) - pw90_berry%sc_w_thr*eta_smr > wmax)) .and. & + ((eig(m) - eig(n) + pw90_berry%sc_w_thr*eta_smr < wmin) .or. & + (eig(m) - eig(n) - pw90_berry%sc_w_thr*eta_smr > wmax))) cycle + + + !Compute delta(E_nm-w), + !choose energy window spanning [-sc_w_thr*eta_smr,+sc_w_thr*eta_smr]. + istart = max(int((eig(n) - eig(m) - pw90_berry%sc_w_thr*eta_smr - wmin)/wstep + 1), 1) + iend = min(int((eig(n) - eig(m) + pw90_berry%sc_w_thr*eta_smr - wmin)/wstep + 1), pw90_berry%kubo_nfreq) + + !Multiply matrix elements with delta function for the relevant frequencies. + delta = 0.0_dp + + if (istart <= iend) then + + delta(istart:iend) = & + utility_w0gauss_vec((eig(m) - eig(n) + omega(istart:iend))/eta_smr, pw90_berry%kubo_smearing%type_index, error, comm)/eta_smr + if (allocated(error)) return + + do i=1, pw90_berry%kubo_nfreq + !Compute the integrand of Eq. (4) of 10.1103/PhysRevB.102.195410. + jc_k_list(ad,bc,i) = jc_k_list(ad,bc,i) + (mu(n,a,d)-mu(m,a,d))*r_pos(n,m,b)*r_pos(m,n,c)*occ_fac*delta(i) + enddo + + endif + + enddo!m + enddo!n + + enddo!bc + enddo!ad + + end subroutine berry_get_jc_klist + !================================================! subroutine berry_get_shc_klist(pw90_berry, dis_manifold, fermi_energy_list, kpt_latt, & pw90_band_deriv_degen, ws_region, pw90_spin_hall, print_output, & diff --git a/src/postw90/wan_ham.F90 b/src/postw90/wan_ham.F90 index ff19534e1..8d084a442 100644 --- a/src/postw90/wan_ham.F90 +++ b/src/postw90/wan_ham.F90 @@ -439,6 +439,8 @@ subroutine wham_get_deleig_a_b(deleig_a_b, num_wann, eig, delHH_a, delHH_b, delH use w90_postw90_types, only: pw90_band_deriv_degen_type use w90_comms, only: w90comm_type + implicit none + ! Arguments ! integer, intent(in) :: num_wann @@ -514,6 +516,7 @@ subroutine wham_get_deleig_a_b(deleig_a_b, num_wann, eig, delHH_a, delHH_b, delH !them in the corresponding indices of deleig_a_b. call utility_diagonalize(mu_ten_a_b(j:j + g(j) - 1,j:j + g(j) - 1), & g(j), deleig_a_b(j:j+g(j)-1), dummy_rot, error, comm) + if (allocated(error)) return deallocate(dummy_rot) elseif (g(j) .EQ. 0) then !Cycle for the other values on the degenerate subspace. From 37cb0214e79cd680cfc80eb6b491210f11d912ad Mon Sep 17 00:00:00 2001 From: Iruko Date: Wed, 18 Jan 2023 15:26:23 +0100 Subject: [PATCH 04/14] bug: add indexes ic, jc to postw90 readwrite. Now program should not fail when berry_task = ic, jc. --- src/postw90/postw90_readwrite.F90 | 18 ++++++++++++++++++ 1 file changed, 18 insertions(+) diff --git a/src/postw90/postw90_readwrite.F90 b/src/postw90/postw90_readwrite.F90 index 692ba444b..3324e8fa7 100644 --- a/src/postw90/postw90_readwrite.F90 +++ b/src/postw90/postw90_readwrite.F90 @@ -731,6 +731,7 @@ subroutine w90_wannier90_readwrite_read_berry(pw90_calculation, pw90_berry, pw90 if (pw90_calculation%berry .and. index(pw90_berry%task, 'ahc') == 0 & .and. index(pw90_berry%task, 'morb') == 0 & .and. index(pw90_berry%task, 'kubo') == 0 .and. index(pw90_berry%task, 'sc') == 0 & + .and. index(pw90_berry%task, 'ic') == 0 .and. index(pw90_berry%task, 'jc') == 0 & .and. index(pw90_berry%task, 'shc') == 0 .and. index(pw90_berry%task, 'kdotp') == 0) then call set_error_input(error, 'Error: value of berry_task not recognised in w90_wannier90_readwrite_read', comm) @@ -2166,6 +2167,16 @@ subroutine w90_postw90_readwrite_write(print_output, w90_system, fermi_energy_li else write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Shift Current :', ' F', '|' endif + if (index(pw90_berry%task, 'ic') > 0) then + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Injection Current :', ' T', '|' + else + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Injection Current :', ' F', '|' + endif + if (index(pw90_berry%task, 'jc') > 0) then + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Jerk Current :', ' T', '|' + else + write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute Jerk Current :', ' F', '|' + endif if (index(pw90_berry%task, 'kdotp') > 0) then write (stdout, '(1x,a46,10x,a8,13x,a1)') '| Compute k.p expansion coefficients :', ' T', '|' else @@ -2196,6 +2207,13 @@ subroutine w90_postw90_readwrite_write(print_output, w90_system, fermi_energy_li write (stdout, '(1x,a46,10x,L8,13x,a1)') '| Finite eta correction for shift current :', & pw90_berry%sc_use_eta_corr, '|' end if + if (index(pw90_berry%task, 'ic') > 0) then + write (stdout, '(1x,a46,10x,f8.3,13x,a1)') '| Frequency theshold for injection current :', pw90_berry%sc_w_thr, '|' + endif + if (index(pw90_berry%task, 'jc') > 0) then + write (stdout, '(1x,a46,10x,f8.3,13x,a1)') '| Regularization factor for jerk current :', pw90_berry%sc_eta, '|' + write (stdout, '(1x,a46,10x,f8.3,13x,a1)') '| Frequency theshold for jerk current :', pw90_berry%sc_w_thr, '|' + endif if (index(pw90_berry%task, 'kdotp') > 0) then write (stdout, '(1x,a46,10x,f8.3,1x,f8.3,1x,f8.3,1x,13x,a1)') '| Chosen k-point kdotp_kpoint :', & pw90_berry%kdotp_kpoint(1), pw90_berry%kdotp_kpoint(2), pw90_berry%kdotp_kpoint(3), '|' From 659facdd2d717510976dccc185100b7d49efb6aa Mon Sep 17 00:00:00 2001 From: Iruko Date: Wed, 18 Jan 2023 17:34:23 +0100 Subject: [PATCH 05/14] feat: Added test for jc in GaAs. Included test folder to calculate the jc tensor for GaAs on the test suite. Passed as for 18/01/2023. --- test-suite/tests/jobconfig | 6 + .../tests/testpostw90_gaas_jc_xxxx/.gitignore | 4 + .../tests/testpostw90_gaas_jc_xxxx/Makefile | 8 + .../benchmark.out.default.inp=gaas.win | 334 + .../tests/testpostw90_gaas_jc_xxxx/gaas.amn | 6146 ++ .../testpostw90_gaas_jc_xxxx/gaas.chk.fmt.bz2 | Bin 0 -> 609931 bytes .../tests/testpostw90_gaas_jc_xxxx/gaas.eig | 768 + .../tests/testpostw90_gaas_jc_xxxx/gaas.mmn | 74242 ++++++++++++++++ .../tests/testpostw90_gaas_jc_xxxx/gaas.win | 133 + test-suite/tests/userconfig | 6 + test-suite/tools/parsers/parse_jc_dat.py | 50 + 11 files changed, 81697 insertions(+) create mode 100644 test-suite/tests/testpostw90_gaas_jc_xxxx/.gitignore create mode 100644 test-suite/tests/testpostw90_gaas_jc_xxxx/Makefile create mode 100644 test-suite/tests/testpostw90_gaas_jc_xxxx/benchmark.out.default.inp=gaas.win create mode 100644 test-suite/tests/testpostw90_gaas_jc_xxxx/gaas.amn create mode 100644 test-suite/tests/testpostw90_gaas_jc_xxxx/gaas.chk.fmt.bz2 create mode 100644 test-suite/tests/testpostw90_gaas_jc_xxxx/gaas.eig create mode 100644 test-suite/tests/testpostw90_gaas_jc_xxxx/gaas.mmn create mode 100644 test-suite/tests/testpostw90_gaas_jc_xxxx/gaas.win create mode 100644 test-suite/tools/parsers/parse_jc_dat.py diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig index 486a89f81..5e497cc1a 100644 --- a/test-suite/tests/jobconfig +++ b/test-suite/tests/jobconfig @@ -346,6 +346,12 @@ program = POSTW90_DOS_OK inputs_args = ('copper.win', '') output = copper-dos.dat +# Test of jerk current for GaAs +[testpostw90_gaas_jc_xxxx/] +program = POSTW90_JC_OK +inputs_args = ('gaas.win', '') +output = gaas-jc_xxxx.dat + # Test of shift current for GaAs [testpostw90_gaas_sc_xyz/] program = POSTW90_SC_OK diff --git a/test-suite/tests/testpostw90_gaas_jc_xxxx/.gitignore b/test-suite/tests/testpostw90_gaas_jc_xxxx/.gitignore new file mode 100644 index 000000000..8492e6679 --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_jc_xxxx/.gitignore @@ -0,0 +1,4 @@ +*.wpout +*.dat +*.chk +w90chk2chk.log \ No newline at end of file diff --git a/test-suite/tests/testpostw90_gaas_jc_xxxx/Makefile b/test-suite/tests/testpostw90_gaas_jc_xxxx/Makefile new file mode 100644 index 000000000..5c6b82c89 --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_jc_xxxx/Makefile @@ -0,0 +1,8 @@ +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +.PHONY: all \ No newline at end of file diff --git a/test-suite/tests/testpostw90_gaas_jc_xxxx/benchmark.out.default.inp=gaas.win b/test-suite/tests/testpostw90_gaas_jc_xxxx/benchmark.out.default.inp=gaas.win new file mode 100644 index 000000000..af5cd3ea2 --- /dev/null +++ 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-0.172577855188 + -0.061945154995 0.080211679122 + 0.642400883473 -0.036805933706 + -0.004591959824 0.157147767081 diff --git a/test-suite/tests/testpostw90_gaas_jc_xxxx/gaas.win b/test-suite/tests/testpostw90_gaas_jc_xxxx/gaas.win new file mode 100644 index 000000000..ad86fda44 --- /dev/null +++ b/test-suite/tests/testpostw90_gaas_jc_xxxx/gaas.win @@ -0,0 +1,133 @@ +berry = true +berry_task=jc +berry_kmesh = 25 25 25 +fermi_energy=7.7414 +use_ws_distance = .false. +search_shells=12 + +kubo_freq_min= 0.0 +kubo_freq_max= 10.0 +kubo_freq_step= 0.03 +kubo_adpt_smr=true + +sc_eta=0.040 + +num_bands = 12 +num_wann = 8 + +num_iter = 1000 +num_print_cycles = 40 + +dis_win_max = 24.0d0 +dis_froz_max = 14.0d0 +dis_num_iter = 1200 +dis_mix_ratio = 1.d0 + + + +bands_plot : true +bands_num_points : 151 +bands_plot_format : gnuplot + +exclude_bands : 1-5 + +begin unit_cell_cart +bohr +-5.34 0.0 5.34 +0.0 5.34 5.34 +-5.34 5.34 0.0 +end unit_cell_cart + + + +#reciprocal lattice units +Begin Kpoint_Path +G 0.000 0.000 0.000 L 0.00000 0.50000 0.00000 +L 0.00000 0.50000 0.00000 K 0.00000 0.62500 0.37500 +K 0.00000 0.62500 0.37500 X 0.00000 0.50000 0.50000 +X 0.00000 0.50000 0.50000 W 0.25000 0.75000 0.50000 +W 0.25000 0.75000 0.50000 G 0.00000 0.00000 0.00000 +End Kpoint_Path + +begin projections +f=0.25,0.25,0.25 : s +f=0.25,0.25,0.25 : p +f= 0.0, 0.0, 0.0 : p +f= 0.0, 0.0, 0.0 : s +end projections + + +begin atoms_frac +Ga 0.00 0.00 0.00 +As 0.25 0.25 0.25 +end atoms_frac + +mp_grid : 4 4 4 + + +begin kpoints +0.0 0.0 0.0 +0.0 0.0 0.25 +0.0 0.0 0.5 +0.0 0.0 0.75 +0.0 0.25 0.0 +0.0 0.25 0.25 +0.0 0.25 0.5 +0.0 0.25 0.75 +0.0 0.5 0.0 +0.0 0.5 0.25 +0.0 0.5 0.5 +0.0 0.5 0.75 +0.0 0.75 0.0 +0.0 0.75 0.25 +0.0 0.75 0.5 +0.0 0.75 0.75 +0.25 0.0 0.0 +0.25 0.0 0.25 +0.25 0.0 0.5 +0.25 0.0 0.75 +0.25 0.25 0.0 +0.25 0.25 0.25 +0.25 0.25 0.5 +0.25 0.25 0.75 +0.25 0.5 0.0 +0.25 0.5 0.25 +0.25 0.5 0.5 +0.25 0.5 0.75 +0.25 0.75 0.0 +0.25 0.75 0.25 +0.25 0.75 0.5 +0.25 0.75 0.75 +0.5 0.0 0.0 +0.5 0.0 0.25 +0.5 0.0 0.5 +0.5 0.0 0.75 +0.5 0.25 0.0 +0.5 0.25 0.25 +0.5 0.25 0.5 +0.5 0.25 0.75 +0.5 0.5 0.0 +0.5 0.5 0.25 +0.5 0.5 0.5 +0.5 0.5 0.75 +0.5 0.75 0.0 +0.5 0.75 0.25 +0.5 0.75 0.5 +0.5 0.75 0.75 +0.75 0.0 0.0 +0.75 0.0 0.25 +0.75 0.0 0.5 +0.75 0.0 0.75 +0.75 0.25 0.0 +0.75 0.25 0.25 +0.75 0.25 0.5 +0.75 0.25 0.75 +0.75 0.5 0.0 +0.75 0.5 0.25 +0.75 0.5 0.5 +0.75 0.5 0.75 +0.75 0.75 0.0 +0.75 0.75 0.25 +0.75 0.75 0.5 +0.75 0.75 0.75 +end kpoints diff --git a/test-suite/tests/userconfig b/test-suite/tests/userconfig index bced63419..430fc03fe 100644 --- a/test-suite/tests/userconfig +++ b/test-suite/tests/userconfig @@ -155,6 +155,12 @@ extract_fn = tools parsers.parse_sc_dat.parse tolerance = ( (1.0e-6, 5.0e-6, 'energy'), (1.0e-6, 1.0e+2, 'shiftcurr')) +[POSTW90_JC_OK] +exe = ../../postw90.x +extract_fn = tools parsers.parse_jc_dat.parse +tolerance = ( (1.0e-6, 5.0e-6, 'energy'), + (1.0e-6, 1.0e-2, 'jerkcurr')) + [POSTW90_KDOTP_OK] exe = ../../postw90.x extract_fn = tools parsers.parse_kdotp_dat.parse diff --git a/test-suite/tools/parsers/parse_jc_dat.py b/test-suite/tools/parsers/parse_jc_dat.py new file mode 100644 index 000000000..05384ea0c --- /dev/null +++ b/test-suite/tools/parsers/parse_jc_dat.py @@ -0,0 +1,50 @@ +""" +Parser function parse() to parse the _jc*.dat output file of postw90.x. + +""" +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse(fname): + """ + Open the file, parses it and return the values. + """ + retdict = defaultdict(list) + + if show_output: + print("[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for lno, l in enumerate(lines): + + if l.strip().startswith('#'): + # Skip headers + continue + + pieces = l.split() + + if len(pieces) == 0: + # skip blank line + continue + + if len(pieces) == 2 : + retdict['energy'].append(float(pieces[0])) + retdict['jerkcurr'].append(float(pieces[1])) + + else: + raise ValueError("Wrong line length ({}, instead of 3); line content: {}".format( + len(pieces)), l) + + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict From 6b7f912aa063387ef3277abef64d36052722bf28 Mon Sep 17 00:00:00 2001 From: Iruko Date: Wed, 18 Jan 2023 18:53:59 +0100 Subject: [PATCH 06/14] feat: Separate ic_list into S and A parts with respect to b <-> c. I have changed the output files so the injection current tensor is separated into symmetric (S) and antisymmetric (A) parts with respect to the b <-> c exchange. The S part is comletely real and the A part completely imaginary. --- src/postw90/berry.F90 | 47 ++++++++++++++++++++++++++++++++----------- 1 file changed, 35 insertions(+), 12 deletions(-) diff --git a/src/postw90/berry.F90 b/src/postw90/berry.F90 index 1ca4a4553..2c4b78b0b 100644 --- a/src/postw90/berry.F90 +++ b/src/postw90/berry.F90 @@ -1580,21 +1580,44 @@ subroutine berry_main(pw90_berry, dis_manifold, fermi_energy_list, kmesh_info, k '----------------------------------------------------------' do i = 1, 3 - do j = 1, 3 - do k = 1, 3 - file_name = trim(seedname)//'-ic_'// & + !We separate into the symmetric and antisymetric parts with respect to the b <-> c exchange. + !The symmetric part is completely real and the antisymmetric one completely imaginary, + !as argued in 10.1038/s41524-020-00462-9 and 10.1038/s41467-019-11832-3. + + do jk = 1, 6 + j = alpha_S(jk) + k = beta_S(jk) + + file_name = trim(seedname)//'-ic_S_'// & achar(119 + i)//achar(119 + j)//achar(119 + k)//'.dat' - file_name = trim(file_name) - file_unit = io_file_unit() - write (stdout, '(/,3x,a)') '* '//file_name - open (file_unit, FILE=file_name, STATUS='UNKNOWN', FORM='FORMATTED') - do ifreq = 1, pw90_berry%kubo_nfreq - write (file_unit, '(3E18.8E3)') real(pw90_berry%kubo_freq_list(ifreq), dp), & - fac*real(ic_list(i, j, k, ifreq),dp), fac*aimag(ic_list(i, j, k, ifreq)) - enddo - close (file_unit) + file_name = trim(file_name) + file_unit = io_file_unit() + write (stdout, '(/,3x,a)') '* '//file_name + open (file_unit, FILE=file_name, STATUS='UNKNOWN', FORM='FORMATTED') + do ifreq = 1, pw90_berry%kubo_nfreq + write (file_unit, '(2E18.8E3)') real(pw90_berry%kubo_freq_list(ifreq), dp), & + 0.5_dp*fac*real( ic_list(i, j, k, ifreq) + ic_list(i, k, j, ifreq), dp) enddo + close (file_unit) enddo + + do jk = 1, 3 + j = alpha_A(jk) + k = beta_A(jk) + + file_name = trim(seedname)//'-ic_A_'// & + achar(119 + i)//achar(119 + j)//achar(119 + k)//'.dat' + file_name = trim(file_name) + file_unit = io_file_unit() + write (stdout, '(/,3x,a)') '* '//file_name + open (file_unit, FILE=file_name, STATUS='UNKNOWN', FORM='FORMATTED') + do ifreq = 1, pw90_berry%kubo_nfreq + write (file_unit, '(2E18.8E3)') real(pw90_berry%kubo_freq_list(ifreq), dp), & + 0.5_dp*fac*aimag(ic_list(i, j, k, ifreq) - ic_list(i, k, j, ifreq)) + enddo + close (file_unit) + enddo + enddo endif From b60f8a94af7c2864f87cd2aac5843dc4894e6c80 Mon Sep 17 00:00:00 2001 From: Iruko Date: Wed, 18 Jan 2023 19:19:29 +0100 Subject: [PATCH 07/14] feat: Added test for ic in Te. Included test folder to calculate the ic tensor for Te on the test suite. Passed as for 18/01/2023. --- test-suite/tests/jobconfig | 6 + .../tests/testpostw90_te_ic_Axyz/.gitignore | 4 + .../tests/testpostw90_te_ic_Axyz/Makefile | 14 + .../tests/testpostw90_te_ic_Axyz/Te.amn | 866 ++ .../testpostw90_te_ic_Axyz/Te.chk.fmt.bz2 | 1 + .../tests/testpostw90_te_ic_Axyz/Te.eig | 96 + .../tests/testpostw90_te_ic_Axyz/Te.mmn | 9282 +++++++++++++++++ .../tests/testpostw90_te_ic_Axyz/Te.win | 71 + .../benchmark.out.default.inp=Te.win | 101 + test-suite/tests/userconfig | 6 + test-suite/tools/parsers/parse_ic_dat.py | 50 + 11 files changed, 10497 insertions(+) create mode 100644 test-suite/tests/testpostw90_te_ic_Axyz/.gitignore create mode 100644 test-suite/tests/testpostw90_te_ic_Axyz/Makefile create mode 100644 test-suite/tests/testpostw90_te_ic_Axyz/Te.amn create mode 120000 test-suite/tests/testpostw90_te_ic_Axyz/Te.chk.fmt.bz2 create mode 100644 test-suite/tests/testpostw90_te_ic_Axyz/Te.eig create mode 100644 test-suite/tests/testpostw90_te_ic_Axyz/Te.mmn create mode 100644 test-suite/tests/testpostw90_te_ic_Axyz/Te.win create mode 100644 test-suite/tests/testpostw90_te_ic_Axyz/benchmark.out.default.inp=Te.win create mode 100644 test-suite/tools/parsers/parse_ic_dat.py diff --git a/test-suite/tests/jobconfig b/test-suite/tests/jobconfig index 5e497cc1a..3535eafca 100644 --- a/test-suite/tests/jobconfig +++ b/test-suite/tests/jobconfig @@ -346,6 +346,12 @@ program = POSTW90_DOS_OK inputs_args = ('copper.win', '') output = copper-dos.dat +# Test of injection current for Te +[testpostw90_te_ic_Axyz] +program = POSTW90_IC_OK +inputs_args = ('Te.win', '') +output = Te-ic_A_xyz.dat + # Test of jerk current for GaAs [testpostw90_gaas_jc_xxxx/] program = POSTW90_JC_OK diff --git a/test-suite/tests/testpostw90_te_ic_Axyz/.gitignore b/test-suite/tests/testpostw90_te_ic_Axyz/.gitignore new file mode 100644 index 000000000..73c58b289 --- /dev/null +++ b/test-suite/tests/testpostw90_te_ic_Axyz/.gitignore @@ -0,0 +1,4 @@ +*.wpout +*.dat +*.chk +w90chk2chk.log diff --git a/test-suite/tests/testpostw90_te_ic_Axyz/Makefile b/test-suite/tests/testpostw90_te_ic_Axyz/Makefile new file mode 100644 index 000000000..e8d011a2f --- /dev/null +++ b/test-suite/tests/testpostw90_te_ic_Axyz/Makefile @@ -0,0 +1,14 @@ +all: $(patsubst %.chk.fmt.bz2, %.chk, $(wildcard *.chk.fmt.bz2)) $(patsubst %.uHu.bz2, %.uHu, $(wildcard *.uHu.bz2)) + +%.chk: %.chk.fmt.bz2 + $(eval SEEDNAME:=$(patsubst %.chk.fmt.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).chk.fmt && ../../../w90chk2chk.x -f2u $(SEEDNAME) && rm $(SEEDNAME).chk.fmt + +%.uHu: %.uHu.bz2 + $(eval SEEDNAME:=$(patsubst %.uHu.bz2, %, $<)) + echo $(SEEDNAME) + cat $< | bunzip2 - > $(SEEDNAME).uHu + + +.PHONY: all diff --git a/test-suite/tests/testpostw90_te_ic_Axyz/Te.amn b/test-suite/tests/testpostw90_te_ic_Axyz/Te.amn new file mode 100644 index 000000000..6190cdf94 --- /dev/null +++ b/test-suite/tests/testpostw90_te_ic_Axyz/Te.amn @@ -0,0 +1,866 @@ + Created on 3Jan2018 at 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0.280012037478 + -0.344866777753 0.167041915879 + 0.106308718903 -0.086143834679 + -0.080362599113 -0.031940596626 diff --git a/test-suite/tests/testpostw90_te_ic_Axyz/Te.win b/test-suite/tests/testpostw90_te_ic_Axyz/Te.win new file mode 100644 index 000000000..d816b16f4 --- /dev/null +++ b/test-suite/tests/testpostw90_te_ic_Axyz/Te.win @@ -0,0 +1,71 @@ +berry = true +berry_task = ic +berry_kmesh = 25 25 25 + +fermi_energy=5.0 + +kubo_freq_min= 0.0 +kubo_freq_max= 10.0 +kubo_freq_step= 0.1 +kubo_adpt_smr=true + +use_ws_distance = .false. +search_shells=12 + +num_iter=1000 + +dis_win_min=-0.5 +dis_win_max=10 +dis_froz_min=0.0 +dis_froz_max=8 + + +bands_plot=true +bands_num_points=200 +begin kpoint_path +A 0.00000 0.00000 0.50000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 H 0.33333 0.33333 0.50000 +H 0.33333 0.33333 0.50000 A 0.00000 0.00000 0.50000 +A 0.00000 0.00000 0.50000 L 0.50000 0.00000 0.50000 +L 0.50000 0.00000 0.50000 H 0.33333 0.33333 0.50000 +H 0.33333 0.33333 0.50000 K 0.33333 0.33333 0.00000 +K 0.33333 0.33333 0.00000 G 0.00000 0.00000 0.00000 +G 0.00000 0.00000 0.00000 M 0.50000 0.00000 0.00000 +M 0.50000 0.00000 0.00000 K 0.33333 0.33333 0.00000 +end kpoint_path + + +num_bands=12 +num_wann=9 +Begin Projections +f= 0.274036, 0.274036, 0.0000000000000000000 :px,py,pz:z= 0,0,1:x=0.5,0.866025404,0 +f= -0.274036, 0.000000, 0.3333333333333333357 :px,py,pz:z= 0,0,1:x=-1,0,0 +f= -0.000000, -0.274036, 0.6666666666666666643 :px,py,pz:z= 0,0,1:x=0.5,-0.866025404,0 +end projections + +spinors = .false. + +begin unit_cell_cart + 4.4570000 0.0000000 0.0000000 + -2.2285000 3.8598752 0.0000000 + 0.0000000 0.0000000 5.9581176 +end unit_cell_cart + +begin atoms_frac +Te 0.274036 0.274036 0.00000000000000000000000000 +Te -0.274036 0.000000 0.33333333333333333333333357 +Te -0.000000 -0.274036 0.66666666666666666666666643 +end atoms_frac + +mp_grid = 2 2 2 + +begin kpoints + 0.00000000 0.00000000 0.00000000 1.250000e-01 + 0.00000000 0.00000000 0.50000000 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-0.55591820E+001 + 0.97000000E+001 -0.60601165E+001 + 0.98000000E+001 -0.44235257E+001 + 0.99000000E+001 -0.27282917E+001 + 0.10000000E+002 -0.15118942E+001 diff --git a/test-suite/tests/userconfig b/test-suite/tests/userconfig index 430fc03fe..6b2426ec4 100644 --- a/test-suite/tests/userconfig +++ b/test-suite/tests/userconfig @@ -155,6 +155,12 @@ extract_fn = tools parsers.parse_sc_dat.parse tolerance = ( (1.0e-6, 5.0e-6, 'energy'), (1.0e-6, 1.0e+2, 'shiftcurr')) +[POSTW90_IC_OK] +exe = ../../postw90.x +extract_fn = tools parsers.parse_ic_dat.parse +tolerance = ( (1.0e-6, 5.0e-6, 'energy'), + (1.0e-6, 1.0e-2, 'injcurr')) + [POSTW90_JC_OK] exe = ../../postw90.x extract_fn = tools parsers.parse_jc_dat.parse diff --git a/test-suite/tools/parsers/parse_ic_dat.py b/test-suite/tools/parsers/parse_ic_dat.py new file mode 100644 index 000000000..980f6cb7f --- /dev/null +++ b/test-suite/tools/parsers/parse_ic_dat.py @@ -0,0 +1,50 @@ +""" +Parser function parse() to parse the _ic*.dat output file of postw90.x. + +""" +import inspect +import re +from collections import defaultdict + +from . import show_output + +def parse(fname): + """ + Open the file, parses it and return the values. + """ + retdict = defaultdict(list) + + if show_output: + print("[{}.{}] Parsing file '{}'".format( + __name__, inspect.currentframe().f_code.co_name, fname)) + + with open(fname) as f: + lines = f.readlines() + + for lno, l in enumerate(lines): + + if l.strip().startswith('#'): + # Skip headers + continue + + pieces = l.split() + + if len(pieces) == 0: + # skip blank line + continue + + if len(pieces) == 2 : + retdict['energy'].append(float(pieces[0])) + retdict['injcurr'].append(float(pieces[1])) + + else: + raise ValueError("Wrong line length ({}, instead of 3); line content: {}".format( + len(pieces)), l) + + + retdict = dict(retdict) + if show_output: + for k in sorted(retdict): + print(" {}: {}".format(k, retdict[k])) + print("-"*72) + return retdict From 53a6770fbf6951cf363a2375cac5710ca493f8a4 Mon Sep 17 00:00:00 2001 From: Iruko Date: Mon, 23 Jan 2023 13:31:43 +0100 Subject: [PATCH 08/14] feat: Documentation and examples* (*)Included documentation for ic and jc, but only the example of jc. --- doc/tutorial/tutorial.tex | 42 +++++++++++++++++++-- doc/user_guide/berry.tex | 79 +++++++++++++++++++++++++++++++++++++++ 2 files changed, 118 insertions(+), 3 deletions(-) diff --git a/doc/tutorial/tutorial.tex b/doc/tutorial/tutorial.tex index e9386d474..042a12aa0 100644 --- a/doc/tutorial/tutorial.tex +++ b/doc/tutorial/tutorial.tex @@ -2689,12 +2689,12 @@ \subsection*{Further ideas} \end{enumerate} -\sectiontitle{25: Gallium Arsenide -- Nonlinear shift current} +\sectiontitle{25: Gallium Arsenide -- Nonlinear optical responses} \begin{itemize} -\item Outline: \textit{Calculate the nonlinear shift current of inversion asymmetric fcc Gallium Arsenide. In preparation for this example it may be useful to read Ref. -\cite{ibanez-azpiroz_ab_2018} } +\item Outline: \textit{Calculate the nonlinear shift- and jerk-currents of inversion asymmetric fcc Gallium Arsenide. In preparation for this example it may be useful to read Ref. +\cite{ibanez-azpiroz_ab_2018}, [IN PREPARATION] } @@ -2807,6 +2807,42 @@ \subsection*{Shift current $\sigma^{abc}$} gnuplot> plot 'GaAs-sc_xyz.dat' u 1:2 w l \end{verbatim} +\subsection*{Jerk current $\iota^{abcd}$} +The jerk-current tensor of GaAs has only three independent components that are finite, namely $\iota^{xxxx}, \iota^{xyyx}, \iota^{xxyy}$. For its computation, set +\begin{verbatim} +berry = true +berry_task = jc +\end{verbatim} +Like the shift-current, the jerk-current is a frequency-dependent quantity. +The frequency window and step is controlled by \verb|kubo_freq_min|, \verb|kubo_freq_max| and +\verb|kubo_freq_step|, as explained in the users guide. + +The jerk-current requires an integral over the Brillouin zone. The interpolated k-mesh is controlled by \verb|berry_kmesh|, +which has been set to +\begin{verbatim} +berry_kmesh = 100 100 100 + \end{verbatim} +We also need to input the value of the Fermi level in eV: +\begin{verbatim} +fermi_energy = [insert your value here] +\end{verbatim} + +Due to possible degeneracies involved in the calculation of the second band derivatives required to compute the jerk-current tensor components, one needs to consider a small broadening parameter to avoid numerical problems (see parameter $\eta$ in Eq. ([IN PREPARATION]) of Ref. [IN PREPARATION] and related discussion). +As in the case of the shift current, this parameter is controlled by \verb|sc_eta|. It is normally found that values between 0.01 eV and 0.1 eV +yield an stable spectrum. The default value is set to $0.04$ eV. + +On output, the program generates a set of 36 files named \verb|SEED-jc_****.dat|, +which correspond to the different tensor components of the jerk current +(note that the 45 remaining components until totaling $3\times3\times3\times3=81$ +can be obtained from the 36 outputed by taking into account that $\iota^{abcd}$ is +symmetric under $a\leftrightarrow d$ and $b\leftrightarrow c$ index exchanges). +For plotting the finite jerk-current components of GaAs $\iota^{xxxx}, \iota^{xyyx}, \iota^{xyxy}$ (units of Am/V$^{3}$s$^{2}$) as in Fig. [IN PREPARATION] in Ref. [IN PREPARATION], +\begin{verbatim} +myshell> gnuplot +gnuplot> plot 'GaAs-jc_xxxx.dat' u 1:2 w l +gnuplot> plot 'GaAs-jc_xyyx.dat' u 1:2 w l +gnuplot> plot 'GaAs-jc_xxyy.dat' u 1:2 w l +\end{verbatim} \sectiontitle{26: Gallium Arsenide -- Selective localization and constrained centres} diff --git a/doc/user_guide/berry.tex b/doc/user_guide/berry.tex index 9f8a86d6c..b46f4f711 100644 --- a/doc/user_guide/berry.tex +++ b/doc/user_guide/berry.tex @@ -389,6 +389,85 @@ \section{{\tt berry\_task=sc}: shift current} Please cite Ref.~\cite{ibanez-azpiroz_ab_2018} when publishing shift-current results using this method. +\section{{\tt berry\_task=ic}: injection current} + +The injection-current contribution to the second-order response +is characterized by a frequency-dependent third-rank tensor [IN PREPARATION] +\begin{equation}\label{eq:injcurrent} +\begin{split} +\eta^{abc}(0;\omega,-\omega)=&-\frac{\pi e^3}{\hbar^2 \Omega_c N_k} +\sum_{\bm{k}} \sum_{n,m}(f_{n\bm{k}}-f_{m\bm{k}}) +\times +\Delta^a_{nm}(\bm{k})\left(r^b_{ nm}(\bm{k})r^c_{mn}(\bm{k})\right)\\ +&\times \delta(\omega_{mn\bm{k}}-\omega), +\end{split} +\end{equation} +where $a,b,c$ are spatial indexes +and $\omega_{mn\bm{k}}=(\epsilon_{n\bm{k}}-\epsilon_{m\bm{k}})/\hbar$. +The expression in Eq.~\ref{eq:injcurrent} involves +the dipole matrix element, defined in Eq. \eqref{eq:r} +and the difference between the band velocities +\begin{equation} + \label{eq:delta} + \Delta^a_{nm} = \frac{\partial}{\partial k^a} \omega_{nm\bm{k}}, +\end{equation} +which is calculated by using the scheme proposed in Ref. \cite{yates-prb07}. + +As in the case of the optical conductivity and the shift-current, a broadened delta function can be +applied in Eq.~\ref{eq:injcurrent} by means of the parameter +$\eta$ (see Eq.~\ref{eq:lorentzian}) using the keyword +{\tt[kubo\_]smr\_fixed\_en\_width}, and adaptive smearing can +be employed using the keyword {\tt [kubo\_]adpt\_smr}. + +The output files related to the injection-current take the form \verb|SEED-ic_S_***.dat| and \verb|SEED-ic_A_***.dat|. +The \verb|S| and \verb|A| labels denote the symmetric and antisymmetric parts of Eq. \eqref{eq:injcurrent} with respect to the $b\leftrightarrow c$ exchange, defined as +\begin{subequations} + \label{eq:inj_sym_asym_components} + \begin{align} + \eta^{abc}_S(\omega) & = \frac{1}{2}\left[\eta^{abc}(\omega) + \eta^{acb}(\omega)\right],\label{eq:inj_sym}\\ + \eta^{abc}_A(\omega) & = \frac{1}{2}\left[\eta^{abc}(\omega) - \eta^{acb}(\omega)\right].\label{eq:inj_asym} + \end{align} +\end{subequations} +The symmetric part is completely real and only nonvanishing in time-reversal lacking systems and the antisymmetric part is purely imaginary, as argued in [IN PREPARATION]. + +Please cite Ref. [IN PREPARATION] when publishing injection-current results using this method. + +\section{{\tt berry\_task=jc}: jerk current} + +The jerk-current contribution to the third-order response +is characterized by a frequency-dependent fourth-rank tensor [IN PREPARATION] +\begin{equation}\label{eq:jerkcurrent} +\begin{split} +\eta^{abc}(0;\omega,-\omega, 0)=&\frac{2\pi e^4}{\hbar^3 \Omega_c N_k} +\sum_{\bm{k}} \sum_{n,m}(f_{n\bm{k}}-f_{m\bm{k}}) +\times +\vartheta^{ad}_{nm}(\bm{k})\left(r^b_{ nm}(\bm{k})r^c_{mn}(\bm{k})\right)\\ +&\times \delta(\omega_{mn\bm{k}}-\omega), +\end{split} +\end{equation} +where $a,b,c, d$ are spatial indexes +and $\omega_{mn\bm{k}}=(\epsilon_{n\bm{k}}-\epsilon_{m\bm{k}})/\hbar$. +The expression in Eq.~\ref{eq:injcurrent} involves +the dipole matrix element, defined in Eq. \eqref{eq:r} +and the difference between the inverse effective masses +\begin{equation} + \label{eq:eff_mass} + \vartheta^{ad}_{nm} = \frac{\partial^2}{\partial k^a \partial k^d} \omega_{nm\bm{k}}, +\end{equation} +which is calculated by using the scheme proposed in Ref. \cite{yates-prb07}. +Aside from that, \eqref{eq:jerkcurrent} is symmetric under the $b\leftrightarrow c$ and $a\leftrightarrow d$ exchanges. + +As in the case of the optical conductivity, the shift-current and injection-current, a broadened delta function can be +applied in Eq.~\ref{eq:injcurrent} by means of the parameter +$\eta$ (see Eq.~\ref{eq:lorentzian}) using the keyword +{\tt[kubo\_]smr\_fixed\_en\_width}, and adaptive smearing can +be employed using the keyword {\tt [kubo\_]adpt\_smr}. + +The output files related to the jerk-current take the form \verb|SEED-jc_****.dat|. + +Please cite Ref. [IN PREPARATION] when publishing jerk-current results using this method. + + \section{{\tt berry\_task=kdotp}: $k\cdot p$ coefficients} \label{sec:kdotp} From 48dcfdd52cb1aa38746a42045851d5b26b989d36 Mon Sep 17 00:00:00 2001 From: Iruko Date: Mon, 23 Jan 2023 15:47:02 +0100 Subject: [PATCH 09/14] feat: Example34, on injection current for TaAs. Included new example for calculating the injection current on the WeylSemimetal TaAs. Pseudo. for Ta has been included and the corresponding explnations have been given in the tutorial. --- doc/tutorial/tutorial.tex | 104 +- examples/example34/TaAs.nscf | 555 + examples/example34/TaAs.pw2wan | 9 + examples/example34/TaAs.scf | 40 + examples/example34/TaAs.win | 579 + pseudo/Ta.rel-pbe-spn-kjpaw_psl.0.2.UPF | 50414 ++++++++++++++++++++++ 6 files changed, 51696 insertions(+), 5 deletions(-) create mode 100644 examples/example34/TaAs.nscf create mode 100644 examples/example34/TaAs.pw2wan create mode 100644 examples/example34/TaAs.scf create mode 100644 examples/example34/TaAs.win create mode 100644 pseudo/Ta.rel-pbe-spn-kjpaw_psl.0.2.UPF diff --git a/doc/tutorial/tutorial.tex b/doc/tutorial/tutorial.tex index 042a12aa0..48b30facd 100644 --- a/doc/tutorial/tutorial.tex +++ b/doc/tutorial/tutorial.tex @@ -2789,7 +2789,7 @@ \subsection*{Shift current $\sigma^{abc}$} Finally, \verb|sc_phase_conv| controls the phase convention used for the Bloch sums. \verb|sc_phase_conv=1| uses the so-called tight-binding convention, whereby the Wannier centres are included -into the phase, while \verb|sc_phase_conv=2| leaves the Wannier centres out of the phase. +into the phase, while \verb|sc_phase_conv=2| leaves the Wannier centres out of the phase. These two possible conventions are explained in Ref. \cite{pythtb}. Note that the overall shift-current spectrum does not depend on the chosen convention, but the individual terms that compose it do. @@ -2832,16 +2832,16 @@ \subsection*{Jerk current $\iota^{abcd}$} yield an stable spectrum. The default value is set to $0.04$ eV. On output, the program generates a set of 36 files named \verb|SEED-jc_****.dat|, -which correspond to the different tensor components of the jerk current +which correspond to the different tensor components of the jerk-current (note that the 45 remaining components until totaling $3\times3\times3\times3=81$ can be obtained from the 36 outputed by taking into account that $\iota^{abcd}$ is symmetric under $a\leftrightarrow d$ and $b\leftrightarrow c$ index exchanges). -For plotting the finite jerk-current components of GaAs $\iota^{xxxx}, \iota^{xyyx}, \iota^{xyxy}$ (units of Am/V$^{3}$s$^{2}$) as in Fig. [IN PREPARATION] in Ref. [IN PREPARATION], +For plotting the finite jerk-current components of GaAs $\iota^{xxxx}, \iota^{xyyx}, \iota^{xyxy}$ (units of Am/V$^{3}$s$^{2}$), \begin{verbatim} myshell> gnuplot gnuplot> plot 'GaAs-jc_xxxx.dat' u 1:2 w l -gnuplot> plot 'GaAs-jc_xyyx.dat' u 1:2 w l -gnuplot> plot 'GaAs-jc_xxyy.dat' u 1:2 w l +gnuplot> replot 'GaAs-jc_xyyx.dat' u 1:2 w l +gnuplot> replot 'GaAs-jc_xxyy.dat' u 1:2 w l \end{verbatim} \sectiontitle{26: Gallium Arsenide -- Selective localization and constrained centres} @@ -3831,6 +3831,100 @@ \subsection*{Expansion coefficients} \end{itemize} +\sectiontitle{34: TaAs -- Injection-current tensor components} + +\begin{itemize} + +\item Outline: \textit{Calculate the nonlinear injection-current of TaAs. In preparation for this example it may be useful to read Ref. [IN PREPARATION] } + + + +\item Directory: \verb|examples/example34/| + +\item Input files: + +\begin{itemize} + +\item[--] \verb|TaAs.scf| \textit{The {\tt PWSCF} input file for ground state calculation} +\item[--] \verb|TaAs.nscf| \textit{The {\tt PWSCF} input file to obtain Bloch states on a uniform grid} +\item[--] \verb|TaAs.pw2wan| \textit{The input file for} \verb|pw2wannier90| +\item[--] \verb|TaAs.win| \textit{The} \verb|wannier90| \textit{and} \verb|postw90| \textit{input file} + + +\end{itemize} + + +\begin{enumerate} + +\item Run {\tt PWSCF} to obtain the ground state of Gallium Arsenide + +\verb|pw.x < TaAs.scf > scf.out| + + +\item Run {\tt PWSCF} to obtain the ground state of Gallium Arsenide + +\verb|pw.x < TaAs.nscf > nscf.out| + +\item Run {\tt Wannier90} to generate a list of the required overlaps (written into the \verb|TaAs.nnkp| file) + +\verb|wannier90.x -pp TaAs| + + +\item Run {\tt pw2wannier90} to compute: + +\begin{itemize} +\item[--] The overlaps $\langle u_{n\bf{k}}|u_{n\bf{k+b}}\rangle$ between spinor +Bloch states (written in the \verb|TaAs.mmn| file) +\item[--] The projections for the starting guess (written in the \verb|TaAs.amn| file) + +\end{itemize} + + +\verb|pw2wannier90.x < TaAs.pw2wan > pw2wan.out| + +\item Run {\tt wannier90} to compute MLWFs + +\verb|wannier90.x TaAs| + +\item Run {\tt postw90} to compute expansion coefficients + +\verb|postw90.x TaAs| + + +\end{enumerate} + +\end{itemize} + +\subsection*{Injection current $\eta^{abc} = \eta^{abc}_S + \eta^{abc}_A$} +The injection-current tensor of TaAs has only one independent component that is finite, namely $\eta^{xzx}_A$. For its computation, set +\begin{verbatim} +berry = true +berry_task = ic +\end{verbatim} +Like the shift- or the jerk-current, the injection-current is a frequency-dependent quantity. +The frequency window and step is controlled by \verb|kubo_freq_min|, \verb|kubo_freq_max| and +\verb|kubo_freq_step|, as explained in the users guide. + +The injection-current requires an integral over the Brillouin zone. The interpolated k-mesh is controlled by \verb|berry_kmesh|, +which has been set to +\begin{verbatim} +berry_kmesh = 100 100 100 + \end{verbatim} +We also need to input the value of the Fermi level in eV: +\begin{verbatim} +fermi_energy = [insert your value here] +\end{verbatim} + +On output, the program generates a set of $18+9$ files named \verb|SEED-ic_S_***.dat| and \verb|SEED-ic_A_***.dat|, +which correspond to the different tensor components of the injection-current, which have been separated into symmetric ($S$) ($18$) and antisymmetric ($A$) ($9$) +parts with respect to the $b\leftrightarrow c$ index exchange. The symmetric part is completely real, can only be nonzero in materials exhibiting time-reversal symmetry beaking +and only provides current in presence of linearly polarized light. +The antisymmetric part is completely imaginary and only provides current in presence of circularly polarized light. +For plotting imaginary part of the finite injection-current component of TaAs $\eta^{xzx}_A$ (units of A/V$^{2}$s), +\begin{verbatim} +myshell> gnuplot +gnuplot> plot 'TaAs-ic_xzx.dat' u 1:2 w l +\end{verbatim} %\cleardoublepage diff --git a/examples/example34/TaAs.nscf b/examples/example34/TaAs.nscf new file mode 100644 index 000000000..a8083df2e --- /dev/null +++ b/examples/example34/TaAs.nscf @@ -0,0 +1,555 @@ +&CONTROL + calculation = 'nscf', + verbosity = 'high', + restart_mode = 'from_scratch', + prefix = 'TaAs', + tstress = .true., + tprnfor = .true., + pseudo_dir = '../../pseudo/', + outdir = './', + wf_collect = .true., +/ +&SYSTEM + ibrav = 0, + celldm(1) = 3.2456043854, + nat = 4, + ntyp = 2, + ecutwfc = 60.0, + occupations = 'smearing', + smearing = gaussian, + degauss = 0.01d0 + noncolin = .true., + lspinorb = .true., + nbnd = 120, +/ +&ELECTRONS + diagonalization = 'david', + mixing_mode = 'plain', + conv_thr = 1.0d-10, +/ +ATOMIC_SPECIES + Ta 180.95 Ta.rel-pbe-spn-kjpaw_psl.0.2.UPF + As 74.922 As.rel-pbe-n-kjpaw_psl.0.2.UPF +CELL_PARAMETERS {alat} + -1.000000000 1.000000000 3.388937409 + 1.000000000 -1.000000000 3.388937409 + 1.000000000 1.000000000 3.388937409 +ATOMIC_POSITIONS {crystal} +Ta 0.000000000 0.000000000 0.000000000 +Ta 0.250000000 0.750000000 0.500000000 +As 0.417000000 0.417000000 0.000000000 +As 0.667000000 0.167000000 0.500000000 +K_POINTS crystal +512 + 0.00000000 0.00000000 0.00000000 1.953125e-03 + 0.00000000 0.00000000 0.12500000 1.953125e-03 + 0.00000000 0.00000000 0.25000000 1.953125e-03 + 0.00000000 0.00000000 0.37500000 1.953125e-03 + 0.00000000 0.00000000 0.50000000 1.953125e-03 + 0.00000000 0.00000000 0.62500000 1.953125e-03 + 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'scf', + verbosity = 'high', + restart_mode = 'from_scratch', + prefix = 'TaAs', + tstress = .true., + tprnfor = .true., + pseudo_dir = '../../pseudo/', + outdir = './', + wf_collect = .true., +/ +&SYSTEM + ibrav = 0, + celldm(1) = 3.2456043854, + nat = 4, + ntyp = 2, + ecutwfc = 60.0, + occupations = 'tetrahedra_opt', + noncolin = .true., + lspinorb = .true., +/ +&ELECTRONS + diagonalization = 'david', + mixing_mode = 'plain', + conv_thr = 1.0d-10, +/ +ATOMIC_SPECIES + Ta 180.95 Ta.rel-pbe-spn-kjpaw_psl.0.2.UPF + As 74.922 As.rel-pbe-n-kjpaw_psl.0.2.UPF +CELL_PARAMETERS {alat} + -1.000000000 1.000000000 3.388937409 + 1.000000000 -1.000000000 3.388937409 + 1.000000000 1.000000000 3.388937409 +ATOMIC_POSITIONS {crystal} +Ta 0.000000000 0.000000000 0.000000000 +Ta 0.250000000 0.750000000 0.500000000 +As 0.417000000 0.417000000 0.000000000 +As 0.667000000 0.167000000 0.500000000 +K_POINTS automatic + 8 8 8 0 0 0 \ No newline at end of file diff --git a/examples/example34/TaAs.win b/examples/example34/TaAs.win new file mode 100644 index 000000000..1ea2f6b29 --- /dev/null +++ b/examples/example34/TaAs.win @@ -0,0 +1,579 @@ +#BERRY +############### +berry = true +berry_task = ic +berry_kmesh = 100 100 100 +fermi_energy = 15.3471 + +kubo_freq_min = 0.0 +kubo_freq_max = 3.0 +kubo_freq_step = 0.01 + +#WANNIER90 +############### +num_bands = 48 +num_wann = 32 + +num_iter = 5000 +num_print_cycles = 50 + +dis_win_max = 28.0d0 +dis_froz_max = 19.7d0 +dis_froz_min = 7.8d0 +dis_num_iter = 10000 +dis_mix_ratio = 0.5d0 + +spinors = T +#restart = plot + +bands_plot : true +bands_num_points : 26 +bands_plot_format : gnuplot +exclude_bands : 1-20,69-120 + +begin unit_cell_cart +bohr + -3.2456043854 3.2456043854 10.9991501165 + 3.2456043854 -3.2456043854 10.9991501165 + 3.2456043854 3.2456043854 10.99915011655 +end unit_cell_cart + +begin atoms_frac +Ta 0.000000000 0.000000000 0.000000000 +Ta 0.250000000 0.750000000 0.500000000 +As 0.417000000 0.417000000 0.000000000 +As 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Dal Corso v.5.0.2 svn rev. 9415 +Author: ADC +Generation date: 11Sep2012 +Pseudopotential type: PAW +Element: Ta +Functional: SLA PW PBX PBC + +Suggested minimum cutoff for wavefunctions: 53. Ry +Suggested minimum cutoff for charge density: 402. Ry +The Pseudo was generated with a Fully-Relativistic Calculation +Local Potential by smoothing AE potential with Bessel fncs, cutoff radius: 2.3000 +Pseudopotential contains additional information for spin-orbit calculations. + +Valence configuration: +nl pn l occ Rcut Rcut US E pseu +5S 1 0 2.00 1.400 1.600 -5.324095 +6S 2 0 2.00 1.100 1.600 -0.393159 +5P 2 1 2.00 1.500 1.600 -3.330626 +5P 2 1 4.00 1.500 1.600 -2.689244 +6P 3 1 0.00 1.300 1.600 -0.122424 +6P 3 1 0.00 1.300 1.600 -0.091276 +5D 3 2 3.00 1.700 1.900 -0.274726 +5D 3 2 0.00 1.700 1.900 -0.232738 +Generation configuration: +5S 1 0 2.00 1.400 1.600 -5.324097 +6S 2 0 2.00 1.100 1.600 -0.393159 +5P 2 1 2.00 1.500 1.600 -3.330627 +5P 2 1 4.00 1.500 1.600 -2.689246 +6P 3 1 0.00 1.300 1.600 -0.122427 +6P 3 1 0.00 1.300 1.600 -0.091276 +5D 3 2 3.00 1.700 1.900 -0.274728 +5D 3 2 0.00 1.700 1.900 -0.232737 +5D 3 2 -2.00 1.700 1.900 0.300000 +5D 3 2 0.00 1.700 1.900 0.300000 + +Pseudization used: troullier-martins + +title='Ta', 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+-3.323907530347233E-001 -3.282617287865365E-001 -3.241839961013283E-001 -3.201569178250680E-001 +-3.161798647185802E-001 -3.122522153592296E-001 -3.083733560438089E-001 -3.045426806926624E-001 +-3.007595907549708E-001 -2.970234951152332E-001 -2.933338100009079E-001 -2.896899588911860E-001 +-2.860913724269213E-001 -2.825374883216555E-001 -2.790277512737652E-001 -2.755616128796997E-001 +-2.721385315482791E-001 -2.687579724160851E-001 -2.654194072638729E-001 -2.621223144340447E-001 +-2.588661787491395E-001 + + + \ No newline at end of file From f71013ae99f69edc0cf77645ae0563748dff3f6a Mon Sep 17 00:00:00 2001 From: Iruko Date: Tue, 24 Jan 2023 11:37:48 +0100 Subject: [PATCH 10/14] fix: Typos. --- doc/tutorial/tutorial.tex | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/doc/tutorial/tutorial.tex b/doc/tutorial/tutorial.tex index 48b30facd..b0971c54f 100644 --- a/doc/tutorial/tutorial.tex +++ b/doc/tutorial/tutorial.tex @@ -2689,7 +2689,7 @@ \subsection*{Further ideas} \end{enumerate} -\sectiontitle{25: Gallium Arsenide -- Nonlinear optical responses} +\sectiontitle{25: Gallium Arsenide -- Shift- and jerk-currents} \begin{itemize} @@ -3856,12 +3856,12 @@ \subsection*{Expansion coefficients} \begin{enumerate} -\item Run {\tt PWSCF} to obtain the ground state of Gallium Arsenide +\item Run {\tt PWSCF} to obtain the ground state of Tantalum Arsenide \verb|pw.x < TaAs.scf > scf.out| -\item Run {\tt PWSCF} to obtain the ground state of Gallium Arsenide +\item Run {\tt PWSCF} to obtain the ground state of Tantalum Arsenide \verb|pw.x < TaAs.nscf > nscf.out| From 8cc1252a561e12ed2a829235c2d1788cbd3a53a9 Mon Sep 17 00:00:00 2001 From: Iruko Date: Tue, 24 Jan 2023 16:37:38 +0100 Subject: [PATCH 11/14] fix: Typos, placeholder for bib entry. --- doc/tutorial/tutorial.tex | 6 +++--- doc/user_guide/berry.tex | 14 +++++++------- doc/wannier90.bib | 7 +++++++ 3 files changed, 17 insertions(+), 10 deletions(-) diff --git a/doc/tutorial/tutorial.tex b/doc/tutorial/tutorial.tex index b0971c54f..057ddff1e 100644 --- a/doc/tutorial/tutorial.tex +++ b/doc/tutorial/tutorial.tex @@ -2694,7 +2694,7 @@ \subsection*{Further ideas} \begin{itemize} \item Outline: \textit{Calculate the nonlinear shift- and jerk-currents of inversion asymmetric fcc Gallium Arsenide. In preparation for this example it may be useful to read Ref. -\cite{ibanez-azpiroz_ab_2018}, [IN PREPARATION] } +\cite{ibanez-azpiroz_ab_2018}, \cite{ruiz-ArXiv2023} } @@ -2827,7 +2827,7 @@ \subsection*{Jerk current $\iota^{abcd}$} fermi_energy = [insert your value here] \end{verbatim} -Due to possible degeneracies involved in the calculation of the second band derivatives required to compute the jerk-current tensor components, one needs to consider a small broadening parameter to avoid numerical problems (see parameter $\eta$ in Eq. ([IN PREPARATION]) of Ref. [IN PREPARATION] and related discussion). +Due to possible degeneracies involved in the calculation of the second band derivatives required to compute the jerk-current tensor components, one needs to consider a small broadening parameter to avoid numerical problems (see parameter $\eta$ in Eq. (1) of Ref. \cite{ruiz-ArXiv2023} and related discussion). As in the case of the shift current, this parameter is controlled by \verb|sc_eta|. It is normally found that values between 0.01 eV and 0.1 eV yield an stable spectrum. The default value is set to $0.04$ eV. @@ -3835,7 +3835,7 @@ \subsection*{Expansion coefficients} \begin{itemize} -\item Outline: \textit{Calculate the nonlinear injection-current of TaAs. In preparation for this example it may be useful to read Ref. [IN PREPARATION] } +\item Outline: \textit{Calculate the nonlinear injection-current of TaAs. In preparation for this example it may be useful to read Ref. \cite{ruiz-ArXiv2023} } diff --git a/doc/user_guide/berry.tex b/doc/user_guide/berry.tex index b46f4f711..a68a4a8ff 100644 --- a/doc/user_guide/berry.tex +++ b/doc/user_guide/berry.tex @@ -392,7 +392,7 @@ \section{{\tt berry\_task=sc}: shift current} \section{{\tt berry\_task=ic}: injection current} The injection-current contribution to the second-order response -is characterized by a frequency-dependent third-rank tensor [IN PREPARATION] +is characterized by a frequency-dependent third-rank tensor \cite{ruiz-ArXiv2023} \begin{equation}\label{eq:injcurrent} \begin{split} \eta^{abc}(0;\omega,-\omega)=&-\frac{\pi e^3}{\hbar^2 \Omega_c N_k} @@ -428,17 +428,17 @@ \section{{\tt berry\_task=ic}: injection current} \eta^{abc}_A(\omega) & = \frac{1}{2}\left[\eta^{abc}(\omega) - \eta^{acb}(\omega)\right].\label{eq:inj_asym} \end{align} \end{subequations} -The symmetric part is completely real and only nonvanishing in time-reversal lacking systems and the antisymmetric part is purely imaginary, as argued in [IN PREPARATION]. +The symmetric part is completely real and only nonvanishing in time-reversal lacking systems and the antisymmetric part is purely imaginary, as argued in \cite{ruiz-ArXiv2023}. -Please cite Ref. [IN PREPARATION] when publishing injection-current results using this method. +Please cite Ref. \cite{ruiz-ArXiv2023} when publishing injection-current results using this method. \section{{\tt berry\_task=jc}: jerk current} The jerk-current contribution to the third-order response -is characterized by a frequency-dependent fourth-rank tensor [IN PREPARATION] +is characterized by a frequency-dependent fourth-rank tensor \cite{ruiz-ArXiv2023} \begin{equation}\label{eq:jerkcurrent} \begin{split} -\eta^{abc}(0;\omega,-\omega, 0)=&\frac{2\pi e^4}{\hbar^3 \Omega_c N_k} +\iota^{abcd}(0;\omega,-\omega, 0)=&\frac{2\pi e^4}{\hbar^3 \Omega_c N_k} \sum_{\bm{k}} \sum_{n,m}(f_{n\bm{k}}-f_{m\bm{k}}) \times \vartheta^{ad}_{nm}(\bm{k})\left(r^b_{ nm}(\bm{k})r^c_{mn}(\bm{k})\right)\\ @@ -455,7 +455,7 @@ \section{{\tt berry\_task=jc}: jerk current} \vartheta^{ad}_{nm} = \frac{\partial^2}{\partial k^a \partial k^d} \omega_{nm\bm{k}}, \end{equation} which is calculated by using the scheme proposed in Ref. \cite{yates-prb07}. -Aside from that, \eqref{eq:jerkcurrent} is symmetric under the $b\leftrightarrow c$ and $a\leftrightarrow d$ exchanges. +The jerk-current photoconductivity tensor $\iota^{abcd}$ in \eqref{eq:jerkcurrent} is symmetric under the $b\leftrightarrow c$ and $a\leftrightarrow d$ exchanges. As in the case of the optical conductivity, the shift-current and injection-current, a broadened delta function can be applied in Eq.~\ref{eq:injcurrent} by means of the parameter @@ -465,7 +465,7 @@ \section{{\tt berry\_task=jc}: jerk current} The output files related to the jerk-current take the form \verb|SEED-jc_****.dat|. -Please cite Ref. [IN PREPARATION] when publishing jerk-current results using this method. +Please cite Ref. \cite{ruiz-ArXiv2023} when publishing jerk-current results using this method. \section{{\tt berry\_task=kdotp}: $k\cdot p$ coefficients} diff --git a/doc/wannier90.bib b/doc/wannier90.bib index 9573e129b..a52105cc7 100644 --- a/doc/wannier90.bib +++ b/doc/wannier90.bib @@ -743,3 +743,10 @@ @article{Lihm_shift_eta_2021 url = {https://link.aps.org/doi/10.1103/PhysRevB.103.247101} } +@article{ruiz-ArXiv2023, +author = {R. Puente, {\'A}lvaro and S. Tsirkin, Stepan and Souza, Ivo and Iba\~nez{-}Azpiroz, Julen}, +title = "{In Preparation}", +journal = {ArXiv e-prints}, +year = {2023}, +} + From 945bdaab075bf9237671218441f9012ad51533b2 Mon Sep 17 00:00:00 2001 From: Iruko Date: Wed, 8 Feb 2023 13:42:15 +0100 Subject: [PATCH 12/14] feat: References to arXiv 2302.03090 on code and doc. References for preprint included everywhere needed. 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