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Frederick Stein 2019-05-12 22:55:46 +02:00 • committed by Alfio Lazzaro
parent 6697bc9497
commit a246a91d72
2 changed files with 71 additions and 62 deletions
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121
src/rpa_gw.F
View file

@ -692,14 +692,11 @@ CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param vec_Sigma_c_gw ...
!> \param vec_Sigma_c_gw_beta ...
!> \param dimen_nm_gw ...
!> \param dimen_RI ...
!> \param gw_corr_lev_occ ...
!> \param gw_corr_lev_occ_beta ...
!> \param gw_corr_lev_virt ...
!> \param homo ...
!> \param homo_beta ...
!> \param jquad ...
!> \param nmo ...
!> \param num_fit_points ...
@ -712,18 +709,15 @@ CONTAINS
!> \param do_gw_im_time ...
!> \param do_periodic ...
!> \param my_do_gw ...
!> \param my_open_shell ...
!> \param first_cycle_periodic_correction ...
!> \param fermi_level_offset ...
!> \param omega ...
!> \param Eigenval ...
!> \param Eigenval_beta ...
!> \param delta_corr ...
!> \param tau_tj ...
!> \param tj ...
!> \param vec_omega_fit_gw ...
!> \param vec_W_gw ...
!> \param vec_W_gw_beta ...
!> \param wj ...
!> \param weights_cos_tf_w_to_t ...
!> \param fm_mat_W_tau ...
@ -732,9 +726,7 @@ CONTAINS
!> \param fm_mat_Q_static_bse ...
!> \param fm_mat_R_gw ...
!> \param fm_mat_S_gw ...
!> \param fm_mat_S_gw_beta ...
!> \param fm_mat_S_gw_work ...
!> \param fm_mat_S_gw_work_beta ...
!> \param fm_mat_work ...
!> \param mo_coeff ...
!> \param para_env ...
@ -746,6 +738,13 @@ CONTAINS
!> \param mp2_env ...
!> \param do_kpoints_cubic_RPA ...
!> \param do_kpoints_from_Gamma ...
!> \param vec_Sigma_c_gw_beta ...
!> \param gw_corr_lev_occ_beta ...
!> \param homo_beta ...
!> \param Eigenval_beta ...
!> \param vec_W_gw_beta ...
!> \param fm_mat_S_gw_beta ...
!> \param fm_mat_S_gw_work_beta ...
! **************************************************************************************************
SUBROUTINE GW_matrix_operations(vec_Sigma_c_gw, dimen_nm_gw, dimen_RI, gw_corr_lev_occ, &
gw_corr_lev_virt, homo, jquad, nmo, num_fit_points, num_integ_points, &
@ -763,8 +762,9 @@ CONTAINS
COMPLEX(KIND=dp), ALLOCATABLE, &
DIMENSION(:, :, :), INTENT(INOUT) :: vec_Sigma_c_gw
INTEGER, INTENT(IN) :: dimen_nm_gw, dimen_RI, gw_corr_lev_occ, &
gw_corr_lev_virt, homo, jquad, nmo, num_fit_points, num_integ_points
INTEGER, INTENT(IN) :: dimen_nm_gw, dimen_RI, gw_corr_lev_occ, &
gw_corr_lev_virt, homo, jquad, nmo, &
num_fit_points, num_integ_points
INTEGER, INTENT(INOUT) :: ncol_local, nrow_local
INTEGER, DIMENSION(:), POINTER :: col_indices, row_indices
LOGICAL, INTENT(IN) :: do_bse, do_gw_im_time, do_periodic, &
@ -785,8 +785,9 @@ CONTAINS
INTENT(IN) :: weights_cos_tf_w_to_t
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fm_mat_W_tau
TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: fm_mat_L
TYPE(cp_fm_type), POINTER :: fm_mat_Q, fm_mat_Q_static_bse, fm_mat_R_gw, fm_mat_S_gw, &
fm_mat_S_gw_work, fm_mat_work, mo_coeff
TYPE(cp_fm_type), POINTER :: fm_mat_Q, fm_mat_Q_static_bse, &
fm_mat_R_gw, fm_mat_S_gw, &
fm_mat_S_gw_work, fm_mat_work, mo_coeff
TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_berry_im_mo_mo, &
matrix_berry_re_mo_mo
@ -797,11 +798,12 @@ CONTAINS
do_kpoints_from_Gamma
COMPLEX(KIND=dp), ALLOCATABLE, &
DIMENSION(:, :, :), INTENT(INOUT), OPTIONAL :: vec_Sigma_c_gw_beta
INTEGER, INTENT(IN), OPTIONAL :: gw_corr_lev_occ_beta, homo_beta
REAL(KIND=dp), DIMENSION(:), INTENT(INOUT), OPTIONAL :: Eigenval_beta
INTEGER, INTENT(IN), OPTIONAL :: gw_corr_lev_occ_beta, homo_beta
REAL(KIND=dp), DIMENSION(:), INTENT(INOUT), &
OPTIONAL :: Eigenval_beta
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), &
INTENT(INOUT), OPTIONAL :: vec_W_gw_beta
TYPE(cp_fm_type), POINTER, OPTIONAL :: fm_mat_S_gw_beta, fm_mat_S_gw_work_beta
TYPE(cp_fm_type), OPTIONAL, POINTER :: fm_mat_S_gw_beta, fm_mat_S_gw_work_beta
CHARACTER(LEN=*), PARAMETER :: routineN = 'GW_matrix_operations', &
routineP = moduleN//':'//routineN
@ -1074,15 +1076,11 @@ CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param vec_Sigma_c_gw ...
!> \param vec_Sigma_c_gw_beta ...
!> \param count_ev_sc_GW ...
!> \param gw_corr_lev_occ ...
!> \param gw_corr_lev_occ_beta ...
!> \param gw_corr_lev_tot ...
!> \param gw_corr_lev_virt ...
!> \param gw_corr_lev_virt_beta ...
!> \param homo ...
!> \param homo_beta ...
!> \param nmo ...
!> \param num_fit_points ...
!> \param num_integ_points ...
@ -1094,35 +1092,24 @@ CONTAINS
!> \param do_ri_Sigma_x ...
!> \param first_cycle_periodic_correction ...
!> \param my_do_gw ...
!> \param my_open_shell ...
!> \param do_GW_corr ...
!> \param e_fermi ...
!> \param e_fermi_beta ...
!> \param eps_filter ...
!> \param fermi_level_offset ...
!> \param stabilize_exp ...
!> \param delta_corr ...
!> \param Eigenval ...
!> \param Eigenval_beta ...
!> \param Eigenval_last ...
!> \param Eigenval_last_beta ...
!> \param Eigenval_scf ...
!> \param Eigenval_scf_beta ...
!> \param m_value ...
!> \param m_value_beta ...
!> \param tau_tj ...
!> \param tj ...
!> \param vec_gw_energ ...
!> \param vec_gw_energ_beta ...
!> \param vec_gw_energ_error_fit ...
!> \param vec_gw_energ_error_fit_beta ...
!> \param vec_omega_fit_gw ...
!> \param vec_Sigma_x_gw ...
!> \param vec_Sigma_x_gw_beta ...
!> \param z_value ...
!> \param z_value_beta ...
!> \param ic_corr_list ...
!> \param ic_corr_list_beta ...
!> \param weights_cos_tf_t_to_w ...
!> \param weights_sin_tf_t_to_w ...
!> \param fm_mo_coeff_occ_scaled ...
@ -1131,8 +1118,6 @@ CONTAINS
!> \param fm_mo_coeff_virt ...
!> \param fm_scaled_dm_occ_tau ...
!> \param fm_scaled_dm_virt_tau ...
!> \param fm_mo_coeff_occ_beta ...
!> \param fm_mo_coeff_virt_beta ...
!> \param mo_coeff ...
!> \param fm_mat_W_tau ...
!> \param para_env ...
@ -1140,13 +1125,10 @@ CONTAINS
!> \param mat_dm ...
!> \param mat_SinvVSinv ...
!> \param mat_3c_overl_int_gw ...
!> \param mat_3c_overl_int_gw_beta ...
!> \param matrix_berry_im_mo_mo ...
!> \param matrix_berry_re_mo_mo ...
!> \param mat_greens_fct_occ ...
!> \param mat_greens_fct_occ_beta ...
!> \param mat_greens_fct_virt ...
!> \param mat_greens_fct_virt_beta ...
!> \param mat_W ...
!> \param matrix_s ...
!> \param mat_contr_gf_occ ...
@ -1160,6 +1142,25 @@ CONTAINS
!> \param Eigenval_kp ...
!> \param Eigenval_scf_kp ...
!> \param iter_ev_sc ...
!> \param vec_Sigma_c_gw_beta ...
!> \param gw_corr_lev_occ_beta ...
!> \param gw_corr_lev_virt_beta ...
!> \param homo_beta ...
!> \param e_fermi_beta ...
!> \param Eigenval_beta ...
!> \param Eigenval_last_beta ...
!> \param Eigenval_scf_beta ...
!> \param m_value_beta ...
!> \param vec_gw_energ_beta ...
!> \param vec_gw_energ_error_fit_beta ...
!> \param vec_Sigma_x_gw_beta ...
!> \param z_value_beta ...
!> \param ic_corr_list_beta ...
!> \param fm_mo_coeff_occ_beta ...
!> \param fm_mo_coeff_virt_beta ...
!> \param mat_3c_overl_int_gw_beta ...
!> \param mat_greens_fct_occ_beta ...
!> \param mat_greens_fct_virt_beta ...
! **************************************************************************************************
SUBROUTINE GW_postprocessing(vec_Sigma_c_gw, count_ev_sc_GW, gw_corr_lev_occ, &
gw_corr_lev_tot, gw_corr_lev_virt, homo, &
@ -1187,8 +1188,8 @@ CONTAINS
COMPLEX(KIND=dp), ALLOCATABLE, &
DIMENSION(:, :, :), INTENT(INOUT) :: vec_Sigma_c_gw
INTEGER, INTENT(IN) :: count_ev_sc_GW, gw_corr_lev_occ, gw_corr_lev_tot, gw_corr_lev_virt, homo, nmo, &
num_fit_points, num_integ_points
INTEGER, INTENT(IN) :: count_ev_sc_GW, gw_corr_lev_occ, gw_corr_lev_tot, gw_corr_lev_virt, &
homo, nmo, num_fit_points, num_integ_points
INTEGER :: num_points_corr
INTEGER, INTENT(IN) :: unit_nr
LOGICAL, INTENT(IN) :: do_apply_ic_corr_to_gw, do_gw_im_time, &
@ -1196,14 +1197,16 @@ CONTAINS
LOGICAL, INTENT(INOUT) :: first_cycle_periodic_correction
LOGICAL, INTENT(IN) :: my_do_gw
LOGICAL, ALLOCATABLE, DIMENSION(:), INTENT(INOUT) :: do_GW_corr
REAL(KIND=dp), INTENT(IN) :: e_fermi, eps_filter, &
fermi_level_offset, stabilize_exp
REAL(KIND=dp), INTENT(IN) :: e_fermi, eps_filter, fermi_level_offset, &
stabilize_exp
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), &
INTENT(INOUT) :: delta_corr
REAL(KIND=dp), DIMENSION(:), INTENT(INOUT) :: Eigenval
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), INTENT(INOUT) :: Eigenval_last, &
Eigenval_scf, m_value, tau_tj, tj, vec_gw_energ, vec_gw_energ_error_fit, &
vec_omega_fit_gw
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), &
INTENT(INOUT) :: Eigenval_last, Eigenval_scf, m_value, &
tau_tj, tj, vec_gw_energ, &
vec_gw_energ_error_fit, &
vec_omega_fit_gw
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :), &
INTENT(INOUT) :: vec_Sigma_x_gw
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), &
@ -1213,14 +1216,12 @@ CONTAINS
INTENT(IN) :: weights_cos_tf_t_to_w, &
weights_sin_tf_t_to_w
TYPE(cp_fm_type), POINTER :: fm_mo_coeff_occ_scaled, fm_mo_coeff_virt_scaled, &
fm_mo_coeff_occ, fm_mo_coeff_virt, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, &
mo_coeff
fm_mo_coeff_occ, fm_mo_coeff_virt, fm_scaled_dm_occ_tau, fm_scaled_dm_virt_tau, mo_coeff
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fm_mat_W_tau
TYPE(cp_para_env_type), POINTER :: para_env, para_env_RPA
TYPE(dbcsr_p_type), INTENT(IN) :: mat_dm, mat_SinvVSinv
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_3c_overl_int_gw, &
matrix_berry_im_mo_mo, matrix_berry_re_mo_mo, mat_greens_fct_occ, &
mat_greens_fct_virt, mat_W, matrix_s
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mat_3c_overl_int_gw, matrix_berry_im_mo_mo, &
matrix_berry_re_mo_mo, mat_greens_fct_occ, mat_greens_fct_virt, mat_W, matrix_s
TYPE(dbcsr_type), POINTER :: mat_contr_gf_occ, mat_contr_gf_virt, &
mat_contr_W
TYPE(kpoint_type), POINTER :: kpoints
@ -1233,26 +1234,34 @@ CONTAINS
INTEGER, INTENT(INOUT) :: iter_ev_sc
COMPLEX(KIND=dp), ALLOCATABLE, &
DIMENSION(:, :, :), INTENT(INOUT), OPTIONAL :: vec_Sigma_c_gw_beta
INTEGER, INTENT(IN), OPTIONAL :: gw_corr_lev_occ_beta, gw_corr_lev_virt_beta, homo_beta
INTEGER, INTENT(IN), OPTIONAL :: gw_corr_lev_occ_beta, &
gw_corr_lev_virt_beta, homo_beta
REAL(KIND=dp), INTENT(IN), OPTIONAL :: e_fermi_beta
REAL(KIND=dp), DIMENSION(:), INTENT(INOUT), OPTIONAL :: Eigenval_beta
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), INTENT(INOUT), OPTIONAL :: Eigenval_last_beta, &
Eigenval_scf_beta, m_value_beta, vec_gw_energ_beta, vec_gw_energ_error_fit_beta
REAL(KIND=dp), DIMENSION(:), INTENT(INOUT), &
OPTIONAL :: Eigenval_beta
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), &
INTENT(INOUT), OPTIONAL :: Eigenval_last_beta, Eigenval_scf_beta, &
m_value_beta, vec_gw_energ_beta, &
vec_gw_energ_error_fit_beta
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :), &
INTENT(INOUT), OPTIONAL :: vec_Sigma_x_gw_beta
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:), &
INTENT(INOUT), OPTIONAL :: z_value_beta
REAL(KIND=dp), DIMENSION(:), POINTER, OPTIONAL :: ic_corr_list_beta
TYPE(cp_fm_type), POINTER, OPTIONAL :: fm_mo_coeff_occ_beta, fm_mo_coeff_virt_beta
TYPE(dbcsr_p_type), DIMENSION(:), POINTER, OPTIONAL :: mat_3c_overl_int_gw_beta, &
mat_greens_fct_occ_beta, mat_greens_fct_virt_beta
REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: ic_corr_list_beta
TYPE(cp_fm_type), OPTIONAL, POINTER :: fm_mo_coeff_occ_beta, &
fm_mo_coeff_virt_beta
TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: mat_3c_overl_int_gw_beta, &
mat_greens_fct_occ_beta, &
mat_greens_fct_virt_beta
CHARACTER(LEN=*), PARAMETER :: routineN = 'GW_postprocessing', &
routineP = moduleN//':'//routineN
INTEGER :: crossing_search, handle, ikp, &
max_iter_fit, n_level_gw, num_poles
LOGICAL :: check_fit, my_open_shell, remove_neg_virt_energies
LOGICAL :: check_fit, my_open_shell, &
remove_neg_virt_energies
REAL(KIND=dp) :: stop_crit
CALL timeset(routineN, handle)

12
src/rpa_ri_gpw.F
View file

@ -2041,12 +2041,12 @@ CONTAINS
cut_memory, cut_RI, first_ikp_local, group_size_P, gw_corr_lev_tot, handle, handle3, &
handle4, i_cell, i_cut_RI, i_dim, i_global, i_kp, i_mem, i_real_imag, i_size, ierr, iiB, &
ikp, info_chol, isize, iter_ev_sc, j_cell, j_global, j_mem, j_size, jjB, jquad, jsize, &
ksize, LLL, max_iter_bse, max_iter_fit, mm_style, &
my_num_dgemm_call, n_group_col, n_group_row, n_local_col, n_local_row, nblkrows_total, &
ncol_local, nkp, nkp_self_energy, nmo, nrow_local, num_3c_repl
INTEGER :: num_cells_dm, num_fit_points, num_points_corr, num_points_per_magnitude, &
num_Z_vectors, number_of_rec, number_of_rec_axk, number_of_rec_beta, number_of_send, &
number_of_send_axk, number_of_send_beta, row, row_start_local, size_P
ksize, LLL, max_iter_bse, max_iter_fit, mm_style, my_num_dgemm_call, n_group_col, &
n_group_row, n_local_col, n_local_row, nblkrows_total, ncol_local, nkp, nkp_self_energy, &
nmo, nrow_local, num_3c_repl, num_cells_dm, num_fit_points
INTEGER :: num_points_corr, num_points_per_magnitude, num_Z_vectors, number_of_rec, &
number_of_rec_axk, number_of_rec_beta, number_of_send, number_of_send_axk, &
number_of_send_beta, row, row_start_local, size_P
INTEGER, ALLOCATABLE, DIMENSION(:) :: ikp_local, map_rec_size, map_rec_size_axk, &
map_rec_size_beta, map_send_size, map_send_size_axk, map_send_size_beta, &
mepos_P_from_RI_row, my_group_L_sizes_im_time, my_group_L_starts_im_time, row_from_LLL, &