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Print LDOS in units of 1/(eV*Å^2) (LDOS is integrated in z direction)
This commit is contained in:
Jan Wilhelm
GitHub
parent
ad61d0fb47
commit
bf6c9a47c9
3 changed files with 256 additions and 196 deletions
139
src/gw_methods.F
139
src/gw_methods.F
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@ -64,8 +64,7 @@ MODULE gw_methods
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dp,&
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int_8
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USE kpoint_coulomb_2c, ONLY: build_2c_coulomb_matrix_kp
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USE kpoint_types, ONLY: get_kpoint_info,&
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kpoint_type
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USE kpoint_types, ONLY: kpoint_type
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USE machine, ONLY: m_walltime
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USE mathconstants, ONLY: gaussi,&
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twopi,&
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@ -78,15 +77,14 @@ MODULE gw_methods
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USE particle_types, ONLY: particle_type
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USE physcon, ONLY: evolt
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USE post_scf_bandstructure_types, ONLY: post_scf_bandstructure_type
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USE post_scf_bandstructure_utils, ONLY: cfm_ikp_from_fm_Gamma,&
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USE post_scf_bandstructure_utils, ONLY: MIC_contribution_from_ikp,&
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cfm_ikp_from_fm_Gamma,&
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get_fname
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USE qs_environment_types, ONLY: get_qs_env,&
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qs_environment_type
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USE qs_kind_types, ONLY: qs_kind_type
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USE qs_tensors, ONLY: build_3c_integrals
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USE rpa_gw, ONLY: continuation_pade
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USE rpa_gw_im_time_util, ONLY: compute_weight_re_im,&
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get_atom_index_from_basis_function_index
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USE rpa_gw_kpoints_util, ONLY: cp_cfm_power,&
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cp_cfm_upper_to_full
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#include "./base/base_uses.f90"
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@ -1187,10 +1185,10 @@ CONTAINS
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CALL compute_cfm_W_ikp_freq_j(bs_env, cfm_chi_ikp_freq_j, cfm_V_sqrt_ikp, &
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cfm_M_inv_V_sqrt_ikp, cfm_W_ikp_freq_j)
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! 5. k-point integration W_PQ(iω_j,k_i) to W_PQ^MIC(iω_j)
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! 5. k-point integration W_PQ(iω_j, k_i) to W_PQ^MIC(iω_j)
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IF (.NOT. bs_env%approx_kp_extrapol) THEN
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CALL compute_fm_W_MIC_freq_j_ikp_contribution(bs_env, qs_env, fm_W_MIC_freq_j, &
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cfm_W_ikp_freq_j, ikp)
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CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_W_MIC_freq_j, cfm_W_ikp_freq_j, ikp, &
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bs_env%kpoints_chi_eps_W, "RI_AUX")
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END IF
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! 6. for approximate kpoint extrapolation: get W_PQ^MIC(iω_1) with and without k-point
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@ -1202,24 +1200,23 @@ CONTAINS
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IF (j_w == 1) THEN
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! k-point extrapolated
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CALL compute_fm_W_MIC_freq_j_ikp_contribution(bs_env, qs_env, &
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bs_env%fm_W_MIC_freq_1_extra, &
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cfm_W_ikp_freq_j, ikp)
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CALL MIC_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_extra, &
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cfm_W_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
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"RI_AUX")
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! non-kpoint extrapolated
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IF (ikp .LE. bs_env%nkp_chi_eps_W_orig) THEN
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CALL compute_fm_W_MIC_freq_j_ikp_contribution(bs_env, qs_env, &
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bs_env%fm_W_MIC_freq_1_no_extra, &
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cfm_W_ikp_freq_j, ikp, &
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wkp_ext=bs_env%wkp_orig)
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CALL MIC_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_no_extra, &
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cfm_W_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
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"RI_AUX", wkp_ext=bs_env%wkp_orig)
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END IF
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END IF
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! for all ω_j, we need to compute W^MIC without k-point extrpolation
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IF (ikp .LE. bs_env%nkp_chi_eps_W_orig) THEN
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CALL compute_fm_W_MIC_freq_j_ikp_contribution(bs_env, qs_env, fm_W_MIC_freq_j, &
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cfm_W_ikp_freq_j, ikp, &
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wkp_ext=bs_env%wkp_orig)
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CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_W_MIC_freq_j, cfm_W_ikp_freq_j, &
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ikp, bs_env%kpoints_chi_eps_W, "RI_AUX", &
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wkp_ext=bs_env%wkp_orig)
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END IF
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END IF
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@ -1549,112 +1546,6 @@ CONTAINS
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END SUBROUTINE cfm_add_on_diag
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! **************************************************************************************************
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!> \brief ...
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!> \param bs_env ...
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!> \param qs_env ...
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!> \param fm_W_MIC_freq_j ...
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!> \param cfm_W_ikp_freq_j ...
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!> \param ikp ...
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!> \param wkp_ext ...
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! **************************************************************************************************
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SUBROUTINE compute_fm_W_MIC_freq_j_ikp_contribution(bs_env, qs_env, fm_W_MIC_freq_j, &
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cfm_W_ikp_freq_j, ikp, wkp_ext)
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TYPE(post_scf_bandstructure_type), POINTER :: bs_env
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TYPE(qs_environment_type), POINTER :: qs_env
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TYPE(cp_fm_type) :: fm_W_MIC_freq_j
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TYPE(cp_cfm_type) :: cfm_W_ikp_freq_j
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INTEGER :: ikp
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REAL(KIND=dp), OPTIONAL :: wkp_ext
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CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_fm_W_MIC_freq_j_ikp_contribution'
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INTEGER :: handle, i_RI, iatom, iatom_old, irow, &
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j_RI, jatom, jatom_old, jcol, n_RI, &
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ncol_local, nrow_local, num_cells
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INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_from_RI_index
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INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
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INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
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REAL(KIND=dp) :: contribution, weight_im, weight_re, &
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wkp_of_ikp
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REAL(KIND=dp), DIMENSION(3, 3) :: hmat
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REAL(KIND=dp), DIMENSION(:), POINTER :: wkp
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REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp
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TYPE(cell_type), POINTER :: cell
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TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
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CALL timeset(routineN, handle)
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n_RI = bs_env%n_RI
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ALLOCATE (atom_from_RI_index(n_RI))
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CALL get_atom_index_from_basis_function_index(qs_env, atom_from_RI_index, n_RI, "RI_AUX")
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NULLIFY (cell, particle_set)
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CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
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CALL get_cell(cell=cell, h=hmat)
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CALL cp_cfm_get_info(matrix=cfm_W_ikp_freq_j, &
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nrow_local=nrow_local, &
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ncol_local=ncol_local, &
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row_indices=row_indices, &
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col_indices=col_indices)
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CALL get_kpoint_info(bs_env%kpoints_chi_eps_W, xkp=xkp, wkp=wkp)
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index_to_cell => bs_env%kpoints_chi_eps_W%index_to_cell
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num_cells = SIZE(index_to_cell, 2)
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iatom_old = 0
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jatom_old = 0
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DO irow = 1, nrow_local
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DO jcol = 1, ncol_local
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i_RI = row_indices(irow)
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j_RI = col_indices(jcol)
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iatom = atom_from_RI_index(i_RI)
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jatom = atom_from_RI_index(j_RI)
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IF (PRESENT(wkp_ext)) THEN
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wkp_of_ikp = wkp_ext
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ELSE
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SELECT CASE (bs_env%l_RI(i_RI) + bs_env%l_RI(j_RI))
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CASE (0)
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! both RI functions are s-functions, k-extrapolation for 2D and 3D
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wkp_of_ikp = wkp(ikp)
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CASE (1)
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! one function is an s-function, the other a p-function, k-extrapolation for 3D
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wkp_of_ikp = bs_env%wkp_s_p(ikp)
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CASE DEFAULT
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! for any other matrix element of W, there is no need for extrapolation
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wkp_of_ikp = bs_env%wkp_no_extra(ikp)
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END SELECT
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END IF
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IF (iatom .NE. iatom_old .OR. jatom .NE. jatom_old) THEN
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CALL compute_weight_re_im(weight_re, weight_im, &
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num_cells, iatom, jatom, xkp(1:3, ikp), wkp_of_ikp, &
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cell, index_to_cell, hmat, particle_set)
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iatom_old = iatom
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jatom_old = jatom
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END IF
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contribution = weight_re*REAL(cfm_W_ikp_freq_j%local_data(irow, jcol)) + &
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weight_im*AIMAG(cfm_W_ikp_freq_j%local_data(irow, jcol))
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fm_W_MIC_freq_j%local_data(irow, jcol) = fm_W_MIC_freq_j%local_data(irow, jcol) &
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+ contribution
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END DO
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END DO
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CALL timestop(handle)
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END SUBROUTINE compute_fm_W_MIC_freq_j_ikp_contribution
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! **************************************************************************************************
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!> \brief ...
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!> \param bs_env ...
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@ -129,7 +129,7 @@ MODULE post_scf_bandstructure_types
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hinv_primitive_cell = -1.0_dp, &
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hmat = -1.0_dp
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! imaginary time and frequency grids
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! imaginary time and imaginary frequency grids
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INTEGER :: num_time_freq_points = -1, &
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num_freq_points_fit = -1
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REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: imag_time_points, &
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@ -181,6 +181,7 @@ MODULE post_scf_bandstructure_types
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mat_Sigma_from_Gvir_tensor, &
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mat_W_MIC_time_tensor
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! tensors for sparse matrix-tensor operations
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TYPE(dbt_type) :: t_G, &
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t_chi, &
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t_W, &
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@ -246,7 +247,7 @@ MODULE post_scf_bandstructure_types
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TYPE(libint_potential_type) :: ri_metric, &
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trunc_coulomb
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! parameters for SOC calculation (SOC is always computed by default because it is cheap)
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! parameters for SOC calculation
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REAL(KIND=dp) :: energy_window_soc = -1.0_dp
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TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_V_SOC_xyz => NULL()
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TYPE(cp_fm_type), DIMENSION(3) :: fm_V_SOC_xyz_mo
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@ -255,15 +256,17 @@ MODULE post_scf_bandstructure_types
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cfm_s_spinor_Gamma
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TYPE(band_edges_type) :: band_edges_scf_SOC, &
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band_edges_G0W0_SOC
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! parameters for DOS and PDOS calculation
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REAL(KIND=dp) :: energy_window_DOS = -1.0_dp, &
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energy_step_DOS = -1.0_dp, &
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broadening_DOS = -1.0_dp
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! parameters for local VBM, CBM, gap calculation (from local density of states, ldos)
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! parameters for LDOS calculation (LDOS: local density of states)
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INTEGER :: int_ldos_xyz = -1
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INTEGER, DIMENSION(:), POINTER :: bin_mesh => NULL()
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INTEGER :: n_bins_max_for_printing = -1
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REAL(KIND=dp) :: unit_ldos_int_z_inv_Ang2_eV
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END TYPE post_scf_bandstructure_type
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@ -35,7 +35,6 @@ MODULE post_scf_bandstructure_utils
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dbcsr_deallocate_matrix_set
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USE cp_files, ONLY: close_file,&
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open_file
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USE cp_fm_basic_linalg, ONLY: cp_fm_scale_and_add
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USE cp_fm_diag, ONLY: cp_fm_geeig_canon
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USE cp_fm_struct, ONLY: cp_fm_struct_create,&
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cp_fm_struct_release,&
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@ -44,6 +43,7 @@ MODULE post_scf_bandstructure_utils
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cp_fm_get_diag,&
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cp_fm_get_info,&
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cp_fm_release,&
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cp_fm_set_all,&
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cp_fm_to_fm,&
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cp_fm_type
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USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
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@ -62,7 +62,8 @@ MODULE post_scf_bandstructure_utils
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USE kinds, ONLY: default_string_length,&
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dp,&
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max_line_length
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USE kpoint_types, ONLY: kpoint_create,&
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USE kpoint_types, ONLY: get_kpoint_info,&
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kpoint_create,&
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kpoint_type
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USE machine, ONLY: m_walltime
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USE mathconstants, ONLY: gaussi,&
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@ -92,7 +93,8 @@ MODULE post_scf_bandstructure_utils
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USE qs_ks_types, ONLY: qs_ks_env_type
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USE qs_mo_types, ONLY: get_mo_set,&
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mo_set_type
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USE rpa_gw_im_time_util, ONLY: get_atom_index_from_basis_function_index
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USE rpa_gw_im_time_util, ONLY: compute_weight_re_im,&
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get_atom_index_from_basis_function_index
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USE scf_control_types, ONLY: scf_control_type
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USE soc_pseudopotential_methods, ONLY: remove_soc_outside_energy_window_mo
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USE soc_pseudopotential_utils, ONLY: add_cfm_submat,&
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@ -106,7 +108,7 @@ MODULE post_scf_bandstructure_utils
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PUBLIC :: create_and_init_bs_env, &
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bandstructure_primitive_cell, bandstructure_primitive_cell_spinor, &
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dos_pdos_ldos, cfm_ikp_from_fm_Gamma, get_fname
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dos_pdos_ldos, cfm_ikp_from_fm_Gamma, get_fname, MIC_contribution_from_ikp
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CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'post_scf_bandstructure_utils'
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@ -1360,7 +1362,7 @@ CONTAINS
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band_edges_scf_SOC
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TYPE(cp_cfm_type) :: cfm_ks_ikp, cfm_ks_ikp_spinor, cfm_mos_ikp_spinor, cfm_s_ikp, &
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cfm_s_ikp_copy, cfm_s_ikp_spinor, cfm_s_ikp_spinor_copy, cfm_SOC_ikp_spinor, &
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cfm_work_ikp, cfm_work_ikp_spinor
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cfm_spinor_wf_ikp, cfm_work_ikp, cfm_work_ikp_spinor
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TYPE(cp_cfm_type), DIMENSION(2) :: cfm_mos_ikp
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CALL timeset(routineN, handle)
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@ -1458,6 +1460,7 @@ CONTAINS
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CALL cp_cfm_create(cfm_ks_ikp_spinor, bs_env%cfm_ks_spinor_ao_Gamma%matrix_struct)
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CALL cp_cfm_create(cfm_SOC_ikp_spinor, bs_env%cfm_ks_spinor_ao_Gamma%matrix_struct)
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CALL cp_cfm_create(cfm_s_ikp_spinor, bs_env%cfm_ks_spinor_ao_Gamma%matrix_struct)
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CALL cp_cfm_create(cfm_spinor_wf_ikp, bs_env%cfm_ks_spinor_ao_Gamma%matrix_struct)
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homo_spinor = bs_env%n_occ(1) + bs_env%n_occ(bs_env%n_spin)
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@ -1515,10 +1518,12 @@ CONTAINS
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IF (bs_env%do_ldos) THEN
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CALL add_to_LDOS_2d(LDOS_scf_2d, qs_env, ikp, bs_env, cfm_mos_ikp(ispin), &
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eigenval(:), band_edges_scf_guess)
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IF (bs_env%do_gw) THEN
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CALL add_to_LDOS_2d(LDOS_G0W0_2d, qs_env, ikp, bs_env, cfm_mos_ikp(ispin), &
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bs_env%eigenval_G0W0(:, ikp, 1), band_edges_G0W0)
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END IF
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END IF
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homo = bs_env%n_occ(ispin)
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@ -1532,23 +1537,24 @@ CONTAINS
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! now the same with spin-orbit coupling
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IF (bs_env%do_soc) THEN
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! compute G0W0+SOC eigenvalues; based on these, compute band edges and DOS
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! compute DFT+SOC eigenvalues; based on these, compute band edges, DOS and LDOS
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CALL SOC(bs_env, qs_env, ikp, bs_env%eigenval_scf, band_edges_scf, E_min, cfm_mos_ikp, &
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DOS_scf_SOC, PDOS_scf_SOC, band_edges_scf_SOC, eigenval_spinor)
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DOS_scf_SOC, PDOS_scf_SOC, band_edges_scf_SOC, eigenval_spinor, &
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cfm_spinor_wf_ikp)
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IF (.NOT. bs_env%do_gw) CALL write_SOC_eigenvalues(eigenval_spinor, "SCF", ikp, bs_env)
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IF (bs_env%do_ldos) THEN
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CALL add_to_LDOS_2d(LDOS_scf_2d_SOC, qs_env, ikp, bs_env, cfm_mos_ikp_spinor, &
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CALL add_to_LDOS_2d(LDOS_scf_2d_SOC, qs_env, ikp, bs_env, cfm_spinor_wf_ikp, &
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eigenval_spinor, band_edges_scf_guess, .TRUE., cfm_work_ikp)
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END IF
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IF (bs_env%do_gw) THEN
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! compute G0W0+SOC eigenvalues; based on these, compute band edges and DOS
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! compute G0W0+SOC eigenvalues; based on these, compute band edges, DOS and LDOS
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CALL SOC(bs_env, qs_env, ikp, bs_env%eigenval_G0W0, band_edges_G0W0, &
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E_min, cfm_mos_ikp, DOS_G0W0_SOC, PDOS_G0W0_SOC, &
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band_edges_G0W0_SOC, eigenval_spinor_G0W0)
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band_edges_G0W0_SOC, eigenval_spinor_G0W0, cfm_spinor_wf_ikp)
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! write SCF+SOC and G0W0+SOC eigenvalues to file
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! SCF_and_G0W0_band_structure_for_kpoint_<ikp>_+_SOC
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@ -1621,6 +1627,7 @@ CONTAINS
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CALL cp_cfm_release(cfm_mos_ikp_spinor)
|
||||
CALL cp_cfm_release(cfm_work_ikp_spinor)
|
||||
CALL cp_cfm_release(cfm_s_ikp_spinor_copy)
|
||||
CALL cp_cfm_release(cfm_spinor_wf_ikp)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -1644,20 +1651,19 @@ CONTAINS
|
|||
INTEGER :: handle, i_x, i_x_bin, i_x_end, i_x_end_bin, i_x_end_glob, i_x_start, &
|
||||
i_x_start_bin, i_x_start_glob, i_y, i_y_bin, i_y_end, i_y_end_bin, i_y_end_glob, &
|
||||
i_y_start, i_y_start_bin, i_y_start_glob, n_E
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: n_sum_for_bins
|
||||
INTEGER, DIMENSION(2) :: bin_mesh
|
||||
LOGICAL :: do_xy_bins
|
||||
REAL(KIND=dp) :: E_min, energy_step_ldos, &
|
||||
energy_window_ldos
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: avg_LDOS_occ, avg_LDOS_vir
|
||||
REAL(KIND=dp) :: E_min, energy_step, energy_window
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :, :) :: LDOS_2d_bins
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
n_E = SIZE(LDOS_2d, 3)
|
||||
|
||||
energy_window_ldos = bs_env%energy_window_DOS
|
||||
energy_step_ldos = bs_env%energy_step_DOS
|
||||
E_min = band_edges%VBM - 0.5_dp*energy_window_ldos
|
||||
energy_window = bs_env%energy_window_DOS
|
||||
energy_step = bs_env%energy_step_DOS
|
||||
E_min = band_edges%VBM - 0.5_dp*energy_window
|
||||
|
||||
bin_mesh(1:2) = bs_env%bin_mesh(1:2)
|
||||
do_xy_bins = (bin_mesh(1) > 0 .AND. bin_mesh(2) > 0)
|
||||
|
|
@ -1679,8 +1685,6 @@ CONTAINS
|
|||
i_y_end_bin = i_y_end
|
||||
END IF
|
||||
|
||||
ALLOCATE (avg_LDOS_occ(i_x_start_bin:i_x_end_bin, i_y_start_bin:i_y_end_bin))
|
||||
ALLOCATE (avg_LDOS_vir(i_x_start_bin:i_x_end_bin, i_y_start_bin:i_y_end_bin))
|
||||
ALLOCATE (LDOS_2d_bins(i_x_start_bin:i_x_end_bin, i_y_start_bin:i_y_end_bin, n_E))
|
||||
LDOS_2d_bins(:, :, :) = 0.0_dp
|
||||
|
||||
|
|
@ -1696,6 +1700,9 @@ CONTAINS
|
|||
CALL bs_env%para_env%min(i_y_start_glob)
|
||||
CALL bs_env%para_env%max(i_y_end_glob)
|
||||
|
||||
ALLOCATE (n_sum_for_bins(bin_mesh(1), bin_mesh(2)))
|
||||
n_sum_for_bins(:, :) = 0
|
||||
|
||||
! transform interval [i_x_start, i_x_end] to [1, bin_mesh(1)] (and same for y)
|
||||
DO i_x = i_x_start, i_x_end
|
||||
DO i_y = i_y_start, i_y_end
|
||||
|
|
@ -1703,10 +1710,20 @@ CONTAINS
|
|||
i_y_bin = bin_mesh(2)*(i_y - i_y_start_glob)/(i_y_end_glob - i_y_start_glob + 1) + 1
|
||||
LDOS_2d_bins(i_x_bin, i_y_bin, :) = LDOS_2d_bins(i_x_bin, i_y_bin, :) + &
|
||||
LDOS_2d(i_x, i_y, :)
|
||||
n_sum_for_bins(i_x_bin, i_y_bin) = n_sum_for_bins(i_x_bin, i_y_bin) + 1
|
||||
END DO
|
||||
END DO
|
||||
|
||||
CALL bs_env%para_env%sum(LDOS_2d_bins)
|
||||
CALL bs_env%para_env%sum(n_sum_for_bins)
|
||||
|
||||
! divide by number of terms in the sum so we have the average LDOS(x,y,E)
|
||||
DO i_x_bin = 1, bin_mesh(1)
|
||||
DO i_y_bin = 1, bin_mesh(2)
|
||||
LDOS_2d_bins(i_x_bin, i_y_bin, :) = LDOS_2d_bins(i_x_bin, i_y_bin, :)/ &
|
||||
REAL(n_sum_for_bins(i_x_bin, i_y_bin), KIND=dp)
|
||||
END DO
|
||||
END DO
|
||||
|
||||
ELSE
|
||||
|
||||
|
|
@ -1716,6 +1733,8 @@ CONTAINS
|
|||
|
||||
IF (bin_mesh(1)*bin_mesh(2) < bs_env%n_bins_max_for_printing) THEN
|
||||
CALL print_LDOS_2d_bins(LDOS_2d_bins, bs_env, E_min, scf_gw_soc)
|
||||
ELSE
|
||||
CPWARN("The number of bins for the LDOS is too large. Decrease BIN_MESH.")
|
||||
END IF
|
||||
|
||||
CALL timestop(handle)
|
||||
|
|
@ -1778,9 +1797,14 @@ CONTAINS
|
|||
CALL open_file(TRIM(fname), unit_number=iunit, file_status="REPLACE", &
|
||||
file_action="WRITE")
|
||||
|
||||
WRITE (iunit, "(2A)") " Energy E (eV) average LDOS(x,y,E) (1/(eV*Å^2), ", &
|
||||
"integrated over z, averaged inside bin)"
|
||||
|
||||
DO i_E = 1, n_E
|
||||
energy = E_min + i_E*bs_env%energy_step_DOS
|
||||
WRITE (iunit, "(2F17.3)") energy*evolt, LDOS_2d_bins(i_x, i_y, i_E)*evolt
|
||||
WRITE (iunit, "(2F17.3)") energy*evolt, &
|
||||
LDOS_2d_bins(i_x, i_y, i_E)* &
|
||||
bs_env%unit_ldos_int_z_inv_Ang2_eV
|
||||
END DO
|
||||
|
||||
CALL close_file(iunit)
|
||||
|
|
@ -1848,9 +1872,10 @@ CONTAINS
|
|||
!> \param PDOS ...
|
||||
!> \param band_edges ...
|
||||
!> \param eigenval_spinor ...
|
||||
!> \param cfm_spinor_wf_ikp ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE SOC(bs_env, qs_env, ikp, eigenval_no_SOC, band_edges_no_SOC, E_min, cfm_mos_ikp, &
|
||||
DOS, PDOS, band_edges, eigenval_spinor)
|
||||
DOS, PDOS, band_edges, eigenval_spinor, cfm_spinor_wf_ikp)
|
||||
|
||||
TYPE(post_scf_bandstructure_type), POINTER :: bs_env
|
||||
TYPE(qs_environment_type), POINTER :: qs_env
|
||||
|
|
@ -1863,13 +1888,15 @@ CONTAINS
|
|||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: PDOS
|
||||
TYPE(band_edges_type) :: band_edges
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigenval_spinor
|
||||
TYPE(cp_cfm_type) :: cfm_spinor_wf_ikp
|
||||
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'SOC'
|
||||
|
||||
INTEGER :: handle, homo_spinor, n_ao, n_E, nkind
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigenval_spinor_no_SOC
|
||||
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: proj_mo_on_kind_spinor
|
||||
TYPE(cp_cfm_type) :: cfm_ks_ikp_spinor, cfm_mos_ikp_spinor, &
|
||||
TYPE(cp_cfm_type) :: cfm_eigenvec_ikp_spinor, &
|
||||
cfm_ks_ikp_spinor, cfm_mos_ikp_spinor, &
|
||||
cfm_SOC_ikp_spinor, cfm_work_ikp_spinor
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
|
@ -1883,6 +1910,7 @@ CONTAINS
|
|||
CALL cp_cfm_create(cfm_SOC_ikp_spinor, bs_env%cfm_ks_spinor_ao_Gamma%matrix_struct)
|
||||
CALL cp_cfm_create(cfm_mos_ikp_spinor, bs_env%cfm_ks_spinor_ao_Gamma%matrix_struct)
|
||||
CALL cp_cfm_create(cfm_work_ikp_spinor, bs_env%cfm_ks_spinor_ao_Gamma%matrix_struct)
|
||||
CALL cp_cfm_create(cfm_eigenvec_ikp_spinor, bs_env%cfm_ks_spinor_ao_Gamma%matrix_struct)
|
||||
|
||||
ALLOCATE (eigenval_spinor_no_SOC(2*n_ao))
|
||||
ALLOCATE (proj_mo_on_kind_spinor(2*n_ao, nkind))
|
||||
|
|
@ -1930,7 +1958,7 @@ CONTAINS
|
|||
CALL cfm_add_on_diag(cfm_ks_ikp_spinor, eigenval_spinor_no_SOC)
|
||||
|
||||
! 5. diagonalize h^G0W0+SOC_nn',σσ'(k_i) to get eigenvalues
|
||||
CALL cp_cfm_heevd(cfm_ks_ikp_spinor, cfm_work_ikp_spinor, eigenval_spinor)
|
||||
CALL cp_cfm_heevd(cfm_ks_ikp_spinor, cfm_eigenvec_ikp_spinor, eigenval_spinor)
|
||||
|
||||
! 6. DOS from spinors, no PDOS
|
||||
CALL add_to_DOS_PDOS(DOS, PDOS, eigenval_spinor, &
|
||||
|
|
@ -1942,10 +1970,16 @@ CONTAINS
|
|||
band_edges%DBG = MIN(band_edges%DBG, eigenval_spinor(homo_spinor + 1) &
|
||||
- eigenval_spinor(homo_spinor))
|
||||
|
||||
! 8. spinor wavefunctions:
|
||||
CALL parallel_gemm('N', 'N', 2*n_ao, 2*n_ao, 2*n_ao, z_one, &
|
||||
cfm_mos_ikp_spinor, cfm_eigenvec_ikp_spinor, &
|
||||
z_zero, cfm_spinor_wf_ikp)
|
||||
|
||||
CALL cp_cfm_release(cfm_ks_ikp_spinor)
|
||||
CALL cp_cfm_release(cfm_SOC_ikp_spinor)
|
||||
CALL cp_cfm_release(cfm_mos_ikp_spinor)
|
||||
CALL cp_cfm_release(cfm_work_ikp_spinor)
|
||||
CALL cp_cfm_release(cfm_eigenvec_ikp_spinor)
|
||||
CALL cp_cfm_release(cfm_mos_ikp_spinor)
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
|
|
@ -2039,17 +2073,16 @@ CONTAINS
|
|||
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'add_to_LDOS_2d'
|
||||
|
||||
INTEGER :: handle, i_E, i_x, i_x_end, i_x_start, i_y, i_y_end, i_y_start, i_z, i_z_end, &
|
||||
i_z_start, j_col, j_mo, n_E, n_mo, ncol_local, nimages
|
||||
INTEGER :: handle, i_E, i_x_end, i_x_start, i_y_end, i_y_start, i_z, i_z_end, i_z_start, &
|
||||
j_col, j_mo, n_E, n_mo, n_z, ncol_local, nimages, z_end_global, z_start_global
|
||||
INTEGER, DIMENSION(:), POINTER :: col_indices
|
||||
LOGICAL :: is_any_weight_non_zero, my_do_spinor
|
||||
REAL(KIND=dp) :: arg, E_max, E_min, E_total_window, &
|
||||
energy, energy_step_ldos, &
|
||||
energy_window_ldos, weight, wkp
|
||||
REAL(KIND=dp) :: broadening, E_max, E_min, &
|
||||
E_total_window, energy, energy_step, &
|
||||
energy_window, spin_degeneracy, weight
|
||||
TYPE(cp_cfm_type) :: cfm_weighted_dm_ikp, cfm_work
|
||||
TYPE(cp_fm_type) :: fm_non_spinor, fm_non_spinor_2, &
|
||||
fm_weighted_dm_ikp_re
|
||||
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: weighted_dm_ikp_re
|
||||
TYPE(cp_fm_type) :: fm_non_spinor, fm_weighted_dm_MIC
|
||||
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: weighted_dm_MIC
|
||||
TYPE(dft_control_type), POINTER :: dft_control
|
||||
TYPE(pw_env_type), POINTER :: pw_env
|
||||
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
|
||||
|
|
@ -2067,14 +2100,15 @@ CONTAINS
|
|||
nimages = dft_control%nimages
|
||||
dft_control%nimages = 1
|
||||
|
||||
energy_window_ldos = bs_env%energy_window_DOS
|
||||
energy_step_ldos = bs_env%energy_step_DOS
|
||||
energy_window = bs_env%energy_window_DOS
|
||||
energy_step = bs_env%energy_step_DOS
|
||||
broadening = bs_env%broadening_DOS
|
||||
|
||||
E_min = band_edges%VBM - 0.5_dp*energy_window_ldos
|
||||
E_max = band_edges%CBM + 0.5_dp*energy_window_ldos
|
||||
E_min = band_edges%VBM - 0.5_dp*energy_window
|
||||
E_max = band_edges%CBM + 0.5_dp*energy_window
|
||||
E_total_window = E_max - E_min
|
||||
|
||||
n_E = INT(E_total_window/energy_step_ldos)
|
||||
n_E = INT(E_total_window/energy_step)
|
||||
|
||||
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
|
||||
|
||||
|
|
@ -2088,6 +2122,18 @@ CONTAINS
|
|||
i_z_start = LBOUND(LDOS_3d%cr3d, 3)
|
||||
i_z_end = UBOUND(LDOS_3d%cr3d, 3)
|
||||
|
||||
z_start_global = i_z_start
|
||||
z_end_global = i_z_end
|
||||
|
||||
CALL bs_env%para_env%min(z_start_global)
|
||||
CALL bs_env%para_env%max(z_end_global)
|
||||
n_z = z_end_global - z_start_global + 1
|
||||
|
||||
IF (ANY(ABS(bs_env%hmat(1:2, 3)) > 1.0E-6_dp) .OR. ANY(ABS(bs_env%hmat(3, 1:2)) > 1.0E-6_dp)) &
|
||||
CPABORT("Please choose a cell that has 90° angles to the z-direction.")
|
||||
! for integration, we need the dz and the conversion from H -> eV and a_Bohr -> Å
|
||||
bs_env%unit_ldos_int_z_inv_Ang2_eV = bs_env%hmat(3, 3)/REAL(n_z, KIND=dp)/evolt/angstrom**2
|
||||
|
||||
IF (ikp == 1) THEN
|
||||
ALLOCATE (LDOS_2d(i_x_start:i_x_end, i_y_start:i_y_end, n_E))
|
||||
LDOS_2d(:, :, :) = 0.0_dp
|
||||
|
|
@ -2095,10 +2141,9 @@ CONTAINS
|
|||
|
||||
CALL cp_cfm_create(cfm_work, cfm_mos_ikp%matrix_struct)
|
||||
CALL cp_cfm_create(cfm_weighted_dm_ikp, cfm_mos_ikp%matrix_struct)
|
||||
CALL cp_fm_create(fm_weighted_dm_ikp_re, cfm_mos_ikp%matrix_struct)
|
||||
CALL cp_fm_create(fm_weighted_dm_MIC, cfm_mos_ikp%matrix_struct)
|
||||
IF (my_do_spinor) THEN
|
||||
CALL cp_fm_create(fm_non_spinor, cfm_non_spinor%matrix_struct)
|
||||
CALL cp_fm_create(fm_non_spinor_2, cfm_non_spinor%matrix_struct)
|
||||
END IF
|
||||
|
||||
CALL cp_cfm_get_info(matrix=cfm_mos_ikp, &
|
||||
|
|
@ -2106,28 +2151,15 @@ CONTAINS
|
|||
ncol_local=ncol_local, &
|
||||
col_indices=col_indices)
|
||||
|
||||
NULLIFY (weighted_dm_ikp_re)
|
||||
CALL dbcsr_allocate_matrix_set(weighted_dm_ikp_re, 1)
|
||||
ALLOCATE (weighted_dm_ikp_re(1)%matrix)
|
||||
CALL dbcsr_create(weighted_dm_ikp_re(1)%matrix, template=bs_env%mat_ao_ao%matrix, &
|
||||
NULLIFY (weighted_dm_MIC)
|
||||
CALL dbcsr_allocate_matrix_set(weighted_dm_MIC, 1)
|
||||
ALLOCATE (weighted_dm_MIC(1)%matrix)
|
||||
CALL dbcsr_create(weighted_dm_MIC(1)%matrix, template=bs_env%mat_ao_ao%matrix, &
|
||||
matrix_type=dbcsr_type_symmetric)
|
||||
|
||||
wkp = 0
|
||||
DO i_x = -bs_env%periodic(1), bs_env%periodic(1)
|
||||
DO i_y = -bs_env%periodic(2), bs_env%periodic(2)
|
||||
DO i_z = -bs_env%periodic(3), bs_env%periodic(3)
|
||||
arg = i_x*bs_env%kpoints_DOS%xkp(1, ikp) + &
|
||||
i_y*bs_env%kpoints_DOS%xkp(2, ikp) + &
|
||||
i_z*bs_env%kpoints_DOS%xkp(3, ikp)
|
||||
! only cosine weight necessary; sine weight will cancel because of R <-> -R
|
||||
wkp = wkp + bs_env%kpoints_DOS%wkp(ikp)*COS(twopi*arg)
|
||||
END DO
|
||||
END DO
|
||||
END DO
|
||||
|
||||
DO i_E = 1, n_E
|
||||
|
||||
energy = E_min + i_E*energy_step_ldos
|
||||
energy = E_min + i_E*energy_step
|
||||
|
||||
is_any_weight_non_zero = .FALSE.
|
||||
|
||||
|
|
@ -2135,7 +2167,13 @@ CONTAINS
|
|||
|
||||
j_mo = col_indices(j_col)
|
||||
|
||||
weight = wkp*Gaussian(energy - eigenval(j_mo), energy_step_ldos)
|
||||
IF (my_do_spinor) THEN
|
||||
spin_degeneracy = 1.0_dp
|
||||
ELSE
|
||||
spin_degeneracy = bs_env%spin_degeneracy
|
||||
END IF
|
||||
|
||||
weight = Gaussian(energy - eigenval(j_mo), broadening)*spin_degeneracy
|
||||
|
||||
cfm_work%local_data(:, j_col) = cfm_mos_ikp%local_data(:, j_col)*weight
|
||||
|
||||
|
|
@ -2154,22 +2192,33 @@ CONTAINS
|
|||
cfm_mos_ikp, cfm_work, z_zero, cfm_weighted_dm_ikp)
|
||||
|
||||
IF (my_do_spinor) THEN
|
||||
|
||||
! contribution from up,up to fm_non_spinor
|
||||
CALL get_cfm_submat(cfm_non_spinor, cfm_weighted_dm_ikp, 1, 1)
|
||||
CALL cp_cfm_to_fm(cfm_non_spinor, fm_non_spinor)
|
||||
CALL cp_fm_set_all(fm_non_spinor, 0.0_dp)
|
||||
CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_non_spinor, &
|
||||
cfm_non_spinor, ikp, bs_env%kpoints_DOS, &
|
||||
"ORB", bs_env%kpoints_DOS%wkp(ikp))
|
||||
|
||||
! add contribution from down,down to fm_non_spinor
|
||||
CALL get_cfm_submat(cfm_non_spinor, cfm_weighted_dm_ikp, n_mo/2, n_mo/2)
|
||||
CALL cp_cfm_to_fm(cfm_non_spinor, fm_non_spinor_2)
|
||||
CALL cp_fm_scale_and_add(1.0_dp, fm_non_spinor, 1.0_dp, fm_non_spinor_2)
|
||||
CALL copy_fm_to_dbcsr(fm_non_spinor, weighted_dm_ikp_re(1)%matrix, &
|
||||
CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_non_spinor, &
|
||||
cfm_non_spinor, ikp, bs_env%kpoints_DOS, &
|
||||
"ORB", bs_env%kpoints_DOS%wkp(ikp))
|
||||
CALL copy_fm_to_dbcsr(fm_non_spinor, weighted_dm_MIC(1)%matrix, &
|
||||
keep_sparsity=.FALSE.)
|
||||
ELSE
|
||||
CALL cp_cfm_to_fm(cfm_weighted_dm_ikp, fm_weighted_dm_ikp_re)
|
||||
CALL copy_fm_to_dbcsr(fm_weighted_dm_ikp_re, weighted_dm_ikp_re(1)%matrix, &
|
||||
CALL cp_fm_set_all(fm_weighted_dm_MIC, 0.0_dp)
|
||||
CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_weighted_dm_MIC, &
|
||||
cfm_weighted_dm_ikp, ikp, bs_env%kpoints_DOS, &
|
||||
"ORB", bs_env%kpoints_DOS%wkp(ikp))
|
||||
CALL copy_fm_to_dbcsr(fm_weighted_dm_MIC, weighted_dm_MIC(1)%matrix, &
|
||||
keep_sparsity=.FALSE.)
|
||||
END IF
|
||||
|
||||
LDOS_3d%cr3d(:, :, :) = 0.0_dp
|
||||
|
||||
CALL calculate_rho_elec(matrix_p_kp=weighted_dm_ikp_re, &
|
||||
CALL calculate_rho_elec(matrix_p_kp=weighted_dm_MIC, &
|
||||
rho=LDOS_3d, &
|
||||
rho_gspace=rho_g, &
|
||||
ks_env=ks_env)
|
||||
|
|
@ -2191,13 +2240,12 @@ CONTAINS
|
|||
CALL cp_cfm_release(cfm_work)
|
||||
CALL cp_cfm_release(cfm_weighted_dm_ikp)
|
||||
|
||||
CALL cp_fm_release(fm_weighted_dm_ikp_re)
|
||||
CALL cp_fm_release(fm_weighted_dm_MIC)
|
||||
|
||||
CALL dbcsr_deallocate_matrix_set(weighted_dm_ikp_re)
|
||||
CALL dbcsr_deallocate_matrix_set(weighted_dm_MIC)
|
||||
|
||||
IF (my_do_spinor) THEN
|
||||
CALL cp_fm_release(fm_non_spinor)
|
||||
CALL cp_fm_release(fm_non_spinor_2)
|
||||
END IF
|
||||
|
||||
CALL timestop(handle)
|
||||
|
|
@ -2473,8 +2521,8 @@ CONTAINS
|
|||
REAL(KIND=dp), INTENT(IN) :: energy, broadening
|
||||
REAL(KIND=dp) :: Gaussian
|
||||
|
||||
IF (energy < 5*broadening) THEN
|
||||
Gaussian = 1/broadening/SQRT(twopi)*EXP(-energy**2/broadening**2)
|
||||
IF (ABS(energy) < 5*broadening) THEN
|
||||
Gaussian = 1.0_dp/broadening/SQRT(twopi)*EXP(-0.5_dp*energy**2/broadening**2)
|
||||
ELSE
|
||||
Gaussian = 0.0_dp
|
||||
END IF
|
||||
|
|
@ -2772,4 +2820,122 @@ CONTAINS
|
|||
|
||||
END SUBROUTINE cfm_ikp_from_fm_Gamma
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param bs_env ...
|
||||
!> \param qs_env ...
|
||||
!> \param fm_W_MIC_freq_j ...
|
||||
!> \param cfm_W_ikp_freq_j ...
|
||||
!> \param ikp ...
|
||||
!> \param kpoints ...
|
||||
!> \param basis_type ...
|
||||
!> \param wkp_ext ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE MIC_contribution_from_ikp(bs_env, qs_env, fm_W_MIC_freq_j, &
|
||||
cfm_W_ikp_freq_j, ikp, kpoints, basis_type, wkp_ext)
|
||||
TYPE(post_scf_bandstructure_type), POINTER :: bs_env
|
||||
TYPE(qs_environment_type), POINTER :: qs_env
|
||||
TYPE(cp_fm_type) :: fm_W_MIC_freq_j
|
||||
TYPE(cp_cfm_type) :: cfm_W_ikp_freq_j
|
||||
INTEGER :: ikp
|
||||
TYPE(kpoint_type), POINTER :: kpoints
|
||||
CHARACTER(LEN=*) :: basis_type
|
||||
REAL(KIND=dp), OPTIONAL :: wkp_ext
|
||||
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'MIC_contribution_from_ikp'
|
||||
|
||||
INTEGER :: handle, i_bf, iatom, iatom_old, irow, &
|
||||
j_bf, jatom, jatom_old, jcol, n_bf, &
|
||||
ncol_local, nrow_local, num_cells
|
||||
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_from_bf_index
|
||||
INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
|
||||
INTEGER, DIMENSION(:, :), POINTER :: index_to_cell
|
||||
REAL(KIND=dp) :: contribution, weight_im, weight_re, &
|
||||
wkp_of_ikp
|
||||
REAL(KIND=dp), DIMENSION(3, 3) :: hmat
|
||||
REAL(KIND=dp), DIMENSION(:), POINTER :: wkp
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: xkp
|
||||
TYPE(cell_type), POINTER :: cell
|
||||
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
! get number of basis functions (bf) for different basis sets
|
||||
IF (basis_type == "ORB") THEN
|
||||
n_bf = qs_env%bs_env%n_ao
|
||||
ELSE IF (basis_type == "RI_AUX") THEN
|
||||
n_bf = qs_env%bs_env%n_RI
|
||||
ELSE
|
||||
CPABORT("Only ORB and RI_AUX basis implemented.")
|
||||
END IF
|
||||
|
||||
ALLOCATE (atom_from_bf_index(n_bf))
|
||||
CALL get_atom_index_from_basis_function_index(qs_env, atom_from_bf_index, n_bf, basis_type)
|
||||
|
||||
NULLIFY (cell, particle_set)
|
||||
CALL get_qs_env(qs_env, cell=cell, particle_set=particle_set)
|
||||
CALL get_cell(cell=cell, h=hmat)
|
||||
|
||||
CALL cp_cfm_get_info(matrix=cfm_W_ikp_freq_j, &
|
||||
nrow_local=nrow_local, &
|
||||
ncol_local=ncol_local, &
|
||||
row_indices=row_indices, &
|
||||
col_indices=col_indices)
|
||||
|
||||
CALL get_kpoint_info(kpoints, xkp=xkp, wkp=wkp)
|
||||
index_to_cell => kpoints%index_to_cell
|
||||
num_cells = SIZE(index_to_cell, 2)
|
||||
|
||||
iatom_old = 0
|
||||
jatom_old = 0
|
||||
|
||||
DO irow = 1, nrow_local
|
||||
DO jcol = 1, ncol_local
|
||||
|
||||
i_bf = row_indices(irow)
|
||||
j_bf = col_indices(jcol)
|
||||
|
||||
iatom = atom_from_bf_index(i_bf)
|
||||
jatom = atom_from_bf_index(j_bf)
|
||||
|
||||
IF (PRESENT(wkp_ext)) THEN
|
||||
wkp_of_ikp = wkp_ext
|
||||
ELSE
|
||||
SELECT CASE (bs_env%l_RI(i_bf) + bs_env%l_RI(j_bf))
|
||||
CASE (0)
|
||||
! both RI functions are s-functions, k-extrapolation for 2D and 3D
|
||||
wkp_of_ikp = wkp(ikp)
|
||||
CASE (1)
|
||||
! one function is an s-function, the other a p-function, k-extrapolation for 3D
|
||||
wkp_of_ikp = bs_env%wkp_s_p(ikp)
|
||||
CASE DEFAULT
|
||||
! for any other matrix element of W, there is no need for extrapolation
|
||||
wkp_of_ikp = bs_env%wkp_no_extra(ikp)
|
||||
END SELECT
|
||||
END IF
|
||||
|
||||
IF (iatom .NE. iatom_old .OR. jatom .NE. jatom_old) THEN
|
||||
|
||||
CALL compute_weight_re_im(weight_re, weight_im, &
|
||||
num_cells, iatom, jatom, xkp(1:3, ikp), wkp_of_ikp, &
|
||||
cell, index_to_cell, hmat, particle_set)
|
||||
|
||||
iatom_old = iatom
|
||||
jatom_old = jatom
|
||||
|
||||
END IF
|
||||
|
||||
contribution = weight_re*REAL(cfm_W_ikp_freq_j%local_data(irow, jcol)) + &
|
||||
weight_im*AIMAG(cfm_W_ikp_freq_j%local_data(irow, jcol))
|
||||
|
||||
fm_W_MIC_freq_j%local_data(irow, jcol) = fm_W_MIC_freq_j%local_data(irow, jcol) &
|
||||
+ contribution
|
||||
|
||||
END DO
|
||||
END DO
|
||||
|
||||
CALL timestop(handle)
|
||||
|
||||
END SUBROUTINE MIC_contribution_from_ikp
|
||||
|
||||
END MODULE post_scf_bandstructure_utils
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue