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Print LDOS in units of 1/(eV*Å^2) (LDOS is integrated in z direction)
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@JWilhelm
JWilhelm committed Dec 27, 2023
1 parent ad61d0f commit bf6c9a4
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Showing 3 changed files with 256 additions and 196 deletions.
139 changes: 15 additions & 124 deletions src/gw_methods.F
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Original file line number Diff line number Diff line change
Expand Up @@ -64,8 +64,7 @@ MODULE gw_methods
dp,&
int_8
USE kpoint_coulomb_2c, ONLY: build_2c_coulomb_matrix_kp
USE kpoint_types, ONLY: get_kpoint_info,&
kpoint_type
USE kpoint_types, ONLY: kpoint_type
USE machine, ONLY: m_walltime
USE mathconstants, ONLY: gaussi,&
twopi,&
Expand All @@ -78,15 +77,14 @@ MODULE gw_methods
USE particle_types, ONLY: particle_type
USE physcon, ONLY: evolt
USE post_scf_bandstructure_types, ONLY: post_scf_bandstructure_type
USE post_scf_bandstructure_utils, ONLY: cfm_ikp_from_fm_Gamma,&
USE post_scf_bandstructure_utils, ONLY: MIC_contribution_from_ikp,&
cfm_ikp_from_fm_Gamma,&
get_fname
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: qs_kind_type
USE qs_tensors, ONLY: build_3c_integrals
USE rpa_gw, ONLY: continuation_pade
USE rpa_gw_im_time_util, ONLY: compute_weight_re_im,&
get_atom_index_from_basis_function_index
USE rpa_gw_kpoints_util, ONLY: cp_cfm_power,&
cp_cfm_upper_to_full
#include "./base/base_uses.f90"
Expand Down Expand Up @@ -1187,10 +1185,10 @@ SUBROUTINE compute_fm_W_MIC_freq_j(bs_env, qs_env, fm_W_MIC_freq_j, j_w, ikp, ma
CALL compute_cfm_W_ikp_freq_j(bs_env, cfm_chi_ikp_freq_j, cfm_V_sqrt_ikp, &
cfm_M_inv_V_sqrt_ikp, cfm_W_ikp_freq_j)

! 5. k-point integration W_PQ(iω_j,k_i) to W_PQ^MIC(iω_j)
! 5. k-point integration W_PQ(iω_j, k_i) to W_PQ^MIC(iω_j)
IF (.NOT. bs_env%approx_kp_extrapol) THEN
CALL compute_fm_W_MIC_freq_j_ikp_contribution(bs_env, qs_env, fm_W_MIC_freq_j, &
cfm_W_ikp_freq_j, ikp)
CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_W_MIC_freq_j, cfm_W_ikp_freq_j, ikp, &
bs_env%kpoints_chi_eps_W, "RI_AUX")
END IF

! 6. for approximate kpoint extrapolation: get W_PQ^MIC(iω_1) with and without k-point
Expand All @@ -1202,24 +1200,23 @@ SUBROUTINE compute_fm_W_MIC_freq_j(bs_env, qs_env, fm_W_MIC_freq_j, j_w, ikp, ma
IF (j_w == 1) THEN

! k-point extrapolated
CALL compute_fm_W_MIC_freq_j_ikp_contribution(bs_env, qs_env, &
bs_env%fm_W_MIC_freq_1_extra, &
cfm_W_ikp_freq_j, ikp)
CALL MIC_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_extra, &
cfm_W_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
"RI_AUX")
! non-kpoint extrapolated
IF (ikp .LE. bs_env%nkp_chi_eps_W_orig) THEN
CALL compute_fm_W_MIC_freq_j_ikp_contribution(bs_env, qs_env, &
bs_env%fm_W_MIC_freq_1_no_extra, &
cfm_W_ikp_freq_j, ikp, &
wkp_ext=bs_env%wkp_orig)
CALL MIC_contribution_from_ikp(bs_env, qs_env, bs_env%fm_W_MIC_freq_1_no_extra, &
cfm_W_ikp_freq_j, ikp, bs_env%kpoints_chi_eps_W, &
"RI_AUX", wkp_ext=bs_env%wkp_orig)
END IF

END IF

! for all ω_j, we need to compute W^MIC without k-point extrpolation
IF (ikp .LE. bs_env%nkp_chi_eps_W_orig) THEN
CALL compute_fm_W_MIC_freq_j_ikp_contribution(bs_env, qs_env, fm_W_MIC_freq_j, &
cfm_W_ikp_freq_j, ikp, &
wkp_ext=bs_env%wkp_orig)
CALL MIC_contribution_from_ikp(bs_env, qs_env, fm_W_MIC_freq_j, cfm_W_ikp_freq_j, &
ikp, bs_env%kpoints_chi_eps_W, "RI_AUX", &
wkp_ext=bs_env%wkp_orig)
END IF

END IF
Expand Down Expand Up @@ -1549,112 +1546,6 @@ SUBROUTINE cfm_add_on_diag(cfm, alpha)

END SUBROUTINE cfm_add_on_diag

! **************************************************************************************************
!> \brief ...
!> \param bs_env ...
!> \param qs_env ...
!> \param fm_W_MIC_freq_j ...
!> \param cfm_W_ikp_freq_j ...
!> \param ikp ...
!> \param wkp_ext ...
! **************************************************************************************************
SUBROUTINE compute_fm_W_MIC_freq_j_ikp_contribution(bs_env, qs_env, fm_W_MIC_freq_j, &
cfm_W_ikp_freq_j, ikp, 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
REAL(KIND=dp), OPTIONAL :: wkp_ext

CHARACTER(LEN=*), PARAMETER :: routineN = 'compute_fm_W_MIC_freq_j_ikp_contribution'

INTEGER :: handle, i_RI, iatom, iatom_old, irow, &
j_RI, jatom, jatom_old, jcol, n_RI, &
ncol_local, nrow_local, num_cells
INTEGER, ALLOCATABLE, DIMENSION(:) :: atom_from_RI_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)

n_RI = bs_env%n_RI
ALLOCATE (atom_from_RI_index(n_RI))
CALL get_atom_index_from_basis_function_index(qs_env, atom_from_RI_index, n_RI, "RI_AUX")

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(bs_env%kpoints_chi_eps_W, xkp=xkp, wkp=wkp)
index_to_cell => bs_env%kpoints_chi_eps_W%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_RI = row_indices(irow)
j_RI = col_indices(jcol)

iatom = atom_from_RI_index(i_RI)
jatom = atom_from_RI_index(j_RI)

IF (PRESENT(wkp_ext)) THEN
wkp_of_ikp = wkp_ext
ELSE
SELECT CASE (bs_env%l_RI(i_RI) + bs_env%l_RI(j_RI))
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 compute_fm_W_MIC_freq_j_ikp_contribution

! **************************************************************************************************
!> \brief ...
!> \param bs_env ...
Expand Down
9 changes: 6 additions & 3 deletions src/post_scf_bandstructure_types.F
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Original file line number Diff line number Diff line change
Expand Up @@ -129,7 +129,7 @@ MODULE post_scf_bandstructure_types
hinv_primitive_cell = -1.0_dp, &
hmat = -1.0_dp

! imaginary time and frequency grids
! imaginary time and imaginary frequency grids
INTEGER :: num_time_freq_points = -1, &
num_freq_points_fit = -1
REAL(KIND=dp), DIMENSION(:), ALLOCATABLE :: imag_time_points, &
Expand Down Expand Up @@ -181,6 +181,7 @@ MODULE post_scf_bandstructure_types
mat_Sigma_from_Gvir_tensor, &
mat_W_MIC_time_tensor

! tensors for sparse matrix-tensor operations
TYPE(dbt_type) :: t_G, &
t_chi, &
t_W, &
Expand Down Expand Up @@ -246,7 +247,7 @@ MODULE post_scf_bandstructure_types
TYPE(libint_potential_type) :: ri_metric, &
trunc_coulomb

! parameters for SOC calculation (SOC is always computed by default because it is cheap)
! parameters for SOC calculation
REAL(KIND=dp) :: energy_window_soc = -1.0_dp
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: mat_V_SOC_xyz => NULL()
TYPE(cp_fm_type), DIMENSION(3) :: fm_V_SOC_xyz_mo
Expand All @@ -255,15 +256,17 @@ MODULE post_scf_bandstructure_types
cfm_s_spinor_Gamma
TYPE(band_edges_type) :: band_edges_scf_SOC, &
band_edges_G0W0_SOC

! parameters for DOS and PDOS calculation
REAL(KIND=dp) :: energy_window_DOS = -1.0_dp, &
energy_step_DOS = -1.0_dp, &
broadening_DOS = -1.0_dp

! parameters for local VBM, CBM, gap calculation (from local density of states, ldos)
! parameters for LDOS calculation (LDOS: local density of states)
INTEGER :: int_ldos_xyz = -1
INTEGER, DIMENSION(:), POINTER :: bin_mesh => NULL()
INTEGER :: n_bins_max_for_printing = -1
REAL(KIND=dp) :: unit_ldos_int_z_inv_Ang2_eV

END TYPE post_scf_bandstructure_type

Expand Down

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