BSE: new features and update manual (cp2k#3781)

hfp · Nov 20, 2024 · 4dc10b3 · 4dc10b3
1 parent 52af7ed
commit 4dc10b3
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Showing 23 changed files with 3,590 additions and 866 deletions.
diff --git a/docs/methods/properties/optical/bethe-salpeter.md b/docs/methods/properties/optical/bethe-salpeter.md
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
@@ -72,6 +72,8 @@ list(
   bse_main.F
   bse_full_diag.F
   bse_iterative.F
+  bse_print.F
+  bse_properties.F
   bse_util.F
   bsse.F
   cell_methods.F

diff --git a/src/bse_full_diag.F b/src/bse_full_diag.F
diff --git a/src/bse_iterative.F b/src/bse_iterative.F
@@ -89,15 +89,15 @@ SUBROUTINE do_subspace_iterations(B_bar_ijQ_bse_local, B_abQ_bse_local, B_bar_ia
       num_res_unconverged = -1
       num_exact_en_unconverged = -1
 
-      bse_davidson_abort_cond = mp2_env%ri_g0w0%davidson_abort_cond
-      num_exc_en = mp2_env%ri_g0w0%num_exc_en
-      num_add_start_z_space = mp2_env%ri_g0w0%num_add_start_z_space
-      fac_max_z_space = mp2_env%ri_g0w0%fac_max_z_space
-      num_new_t = mp2_env%ri_g0w0%num_new_t
-      num_davidson_iter = mp2_env%ri_g0w0%num_davidson_iter
-      eps_res = mp2_env%ri_g0w0%eps_res
-      eps_exc_en = mp2_env%ri_g0w0%eps_exc_en
-      z_space_energy_cutoff = mp2_env%ri_g0w0%z_space_energy_cutoff
+      bse_davidson_abort_cond = mp2_env%bse%davidson_abort_cond
+      num_exc_en = mp2_env%bse%num_exc_en
+      num_add_start_z_space = mp2_env%bse%num_add_start_z_space
+      fac_max_z_space = mp2_env%bse%fac_max_z_space
+      num_new_t = mp2_env%bse%num_new_t
+      num_davidson_iter = mp2_env%bse%num_davidson_iter
+      eps_res = mp2_env%bse%eps_res
+      eps_exc_en = mp2_env%bse%eps_exc_en
+      z_space_energy_cutoff = mp2_env%bse%z_space_energy_cutoff
 
       num_Z_vectors_init = num_exc_en + num_add_start_z_space
 
@@ -244,7 +244,7 @@ SUBROUTINE do_subspace_iterations(B_bar_ijQ_bse_local, B_abQ_bse_local, B_bar_ia
          END IF
 
          IF (davidson_converged == 1) THEN
-            CALL success_message(Subspace_full_eigenval, num_new_t, eps_res, num_res_unconverged, &
+            CALL postprocess_bse(Subspace_full_eigenval, num_new_t, eps_res, num_res_unconverged, &
                                  bse_spin_config, unit_nr, num_exc_en, num_Z_vectors_init, &
                                  num_davidson_iter, i_iter, num_Z_vectors, num_max_z_space, max_res_norm, &
                                  max_en_diff, num_en_unconverged, bse_davidson_abort_cond_string, &
@@ -469,7 +469,7 @@ SUBROUTINE create_bse_work_arrays(AZ, Z_vectors_reshaped, AZ_reshaped, BZ, M_ia_
 !> \param success_abort_string ...
 !> \param z_space_energy_cutoff ...
 ! **************************************************************************************************
-   SUBROUTINE success_message(Subspace_full_eigenval, num_new_t, eps_res, num_res_unconverged, &
+   SUBROUTINE postprocess_bse(Subspace_full_eigenval, num_new_t, eps_res, num_res_unconverged, &
                               bse_spin_config, unit_nr, num_exc_en, num_Z_vectors_init, &
                               num_davidson_iter, i_iter, num_Z_vectors, num_max_z_space, max_res_norm, &
                               max_en_diff, num_en_unconverged, bse_davidson_abort_cond_string, &
@@ -487,7 +487,7 @@ SUBROUTINE success_message(Subspace_full_eigenval, num_new_t, eps_res, num_res_u
       CHARACTER(LEN=10)                                  :: success_abort_string
       REAL(KIND=dp)                                      :: z_space_energy_cutoff
 
-      CHARACTER(LEN=*), PARAMETER                        :: routineN = 'success_message'
+      CHARACTER(LEN=*), PARAMETER                        :: routineN = 'postprocess_bse'
 
       CHARACTER(LEN=10)                                  :: multiplet
       INTEGER                                            :: handle, i

diff --git a/src/bse_main.F b/src/bse_main.F
@@ -20,10 +20,11 @@ MODULE bse_main
                                               diagonalize_C
    USE bse_iterative,                   ONLY: do_subspace_iterations,&
                                               fill_local_3c_arrays
-   USE bse_util,                        ONLY: deallocate_matrices_bse,&
+   USE bse_print,                       ONLY: print_BSE_start_flag
+   USE bse_util,                        ONLY: adapt_BSE_input_params,&
+                                              deallocate_matrices_bse,&
                                               estimate_BSE_resources,&
                                               mult_B_with_W,&
-                                              print_BSE_start_flag,&
                                               truncate_BSE_matrices
    USE cp_fm_types,                     ONLY: cp_fm_release,&
                                               cp_fm_type
@@ -116,7 +117,7 @@ SUBROUTINE start_bse_calculation(fm_mat_S_ia_bse, fm_mat_S_ij_bse, fm_mat_S_ab_b
       my_do_tda = .FALSE.
       my_do_abba = .FALSE.
       !Method: Iterative or full diagonalization
-      SELECT CASE (mp2_env%ri_g0w0%bse_diag_method)
+      SELECT CASE (mp2_env%bse%bse_diag_method)
       CASE (bse_iterdiag)
          my_do_iterat_diag = .TRUE.
          !MG: Basics of the Davidson solver are implemented, but not rigorously checked.
@@ -125,7 +126,7 @@ SUBROUTINE start_bse_calculation(fm_mat_S_ia_bse, fm_mat_S_ij_bse, fm_mat_S_ab_b
          my_do_fulldiag = .TRUE.
       END SELECT
       !Approximation: TDA and/or full ABBA matrix
-      SELECT CASE (mp2_env%ri_g0w0%flag_tda)
+      SELECT CASE (mp2_env%bse%flag_tda)
       CASE (bse_tda)
          my_do_tda = .TRUE.
       CASE (bse_abba)
@@ -140,7 +141,7 @@ SUBROUTINE start_bse_calculation(fm_mat_S_ia_bse, fm_mat_S_ij_bse, fm_mat_S_ab_b
       ! Link BSE debug flag against debug print level
       logger => cp_get_default_logger()
       IF (logger%iter_info%print_level == debug_print_level) THEN
-         mp2_env%ri_g0w0%bse_debug_print = .TRUE.
+         mp2_env%bse%bse_debug_print = .TRUE.
       END IF
 
       CALL fm_mat_S_ia_bse%matrix_struct%para_env%sync()
@@ -168,6 +169,8 @@ SUBROUTINE start_bse_calculation(fm_mat_S_ia_bse, fm_mat_S_ij_bse, fm_mat_S_ab_b
                                    gd_array, color_sub, para_env)
       END IF
 
+      CALL adapt_BSE_input_params(homo_red, virtual_red, unit_nr, mp2_env)
+
       IF (my_do_fulldiag) THEN
          ! Quick estimate of memory consumption and runtime of diagonalizations
          CALL estimate_BSE_resources(homo_red, virtual_red, unit_nr, my_do_abba, &
@@ -220,12 +223,12 @@ SUBROUTINE start_bse_calculation(fm_mat_S_ia_bse, fm_mat_S_ij_bse, fm_mat_S_ab_b
 
       CALL deallocate_matrices_bse(fm_mat_S_bar_ia_bse, fm_mat_S_bar_ij_bse, &
                                    fm_mat_S_ia_trunc, fm_mat_S_ij_trunc, fm_mat_S_ab_trunc, &
-                                   fm_mat_Q_static_bse_gemm)
+                                   fm_mat_Q_static_bse_gemm, mp2_env)
       DEALLOCATE (Eigenval_reduced)
       IF (my_do_iterat_diag) THEN
          ! Contains untested Block-Davidson algorithm
          CALL do_subspace_iterations(B_bar_ijQ_bse_local, B_abQ_bse_local, B_bar_iaQ_bse_local, &
-                                     B_iaQ_bse_local, homo(1), virtual(1), mp2_env%ri_g0w0%bse_spin_config, unit_nr, &
+                                     B_iaQ_bse_local, homo(1), virtual(1), mp2_env%bse%bse_spin_config, unit_nr, &
                                      Eigenval(:, 1, 1), para_env, mp2_env)
          ! Deallocate local 3c-B-matrices
          DEALLOCATE (B_bar_ijQ_bse_local, B_abQ_bse_local, B_bar_iaQ_bse_local, B_iaQ_bse_local)