high-level routines for SOC; bandstructure, PDOS, local bandgap for G…

…0W0/SOC
cp2k · Sep 20, 2023 · 6a2264c · 6a2264c
1 parent 6636911
commit 6a2264c
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Showing 217 changed files with 7,166 additions and 1,683 deletions.
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
@@ -62,7 +62,9 @@ list(
   atom_utils.F
   atom_xc.F
   auto_basis.F
-  bandstructure_methods.F
+  post_scf_bandstructure_methods.F
+  soc_pseudopotential_methods.F
+  soc_pseudopotential_utils.F
   basis_set_output.F
   beta_gamma_psi.F
   block_p_types.F
@@ -204,6 +206,8 @@ list(
   gw_communication.F
   gw_methods.F
   gw_types.F
+  post_scf_bandstructure_types.F
+  post_scf_bandstructure_utils.F
   gw_utils.F
   hartree_local_methods.F
   hartree_local_types.F

diff --git a/src/bandstructure_methods.F b/src/bandstructure_methods.F
diff --git a/src/common/bibliography.F b/src/common/bibliography.F
@@ -90,7 +90,7 @@ MODULE bibliography
                             cp2kqs2020, Behler2007, Behler2011, Schran2020a, Schran2020b, &
                             Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
                             Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, Mattiat2022, &
-                            Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020
+                            Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, Graml2023
 
 CONTAINS
 
@@ -4852,7 +4852,7 @@ SUBROUTINE add_all_references()
                          "   Kornbluth, M", &
                          "   Kozinsky, B", &
                          "TI Learning local equivariant representations for large-scale", &
-                         "    atomistic dynamice", &
+                         "    atomistic dynamics", &
                          "SO Nature Communications", &
                          "PY 2023", &
                          "VL 14", &
@@ -4872,6 +4872,20 @@ SUBROUTINE add_all_references()
                          "ER"), &
                          DOI="10.1063/5.0030764")
 
+      CALL add_reference(key=Graml2023, ISI_record=s2a( &
+                         "AU Graml, Maximilian", &
+                         "   Zollner, Klaus", &
+                         "   Hernangómez-Pérez, Daniel", &
+                         "   Faria Junior, Paulo Eduardo", &
+                         "   Wilhelm, Jan", &
+                         "TI Low-scaling GW algorithm applied to twisted transition-metal ", &
+                         "   dichalcogenide heterobilayers", &
+                         "SO arXiv", &
+                         "PY 2023", &
+                         "AR 2306.16066", &
+                         "ER"), &
+                         DOI="10.48550/arXiv.2306.16066")
+
    END SUBROUTINE add_all_references
 
 END MODULE bibliography
diff --git a/src/gw_communication.F b/src/gw_communication.F
@@ -26,6 +26,10 @@ MODULE gw_communication
 
    PRIVATE
 
+   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_communication'
+
+   PUBLIC :: global_matrix_to_local_matrix, local_matrix_to_global_matrix
+
    TYPE buffer_type
       REAL(KIND=dp), DIMENSION(:), POINTER  :: msg => NULL()
       INTEGER, DIMENSION(:), POINTER  :: sizes => NULL()
@@ -34,10 +38,6 @@ MODULE gw_communication
       INTEGER :: msg_req = -1
    END TYPE
 
-   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'gw_communication'
-
-   PUBLIC :: global_matrix_to_local_matrix, local_matrix_to_global_matrix
-
 CONTAINS
 
 ! **************************************************************************************************
@@ -46,11 +46,13 @@ MODULE gw_communication
 !> \param mat_local ...
 !> \param para_env ...
 !> \param num_pe_sub ...
+!> \param atom_ranges ...
 ! **************************************************************************************************
-   SUBROUTINE global_matrix_to_local_matrix(mat_global, mat_local, para_env, num_pe_sub)
+   SUBROUTINE global_matrix_to_local_matrix(mat_global, mat_local, para_env, num_pe_sub, atom_ranges)
       TYPE(dbcsr_type)                                   :: mat_global, mat_local
       TYPE(mp_para_env_type), POINTER                    :: para_env
       INTEGER                                            :: num_pe_sub
+      INTEGER, DIMENSION(:, :), OPTIONAL                 :: atom_ranges
 
       CHARACTER(LEN=*), PARAMETER :: routineN = 'global_matrix_to_local_matrix'
 
@@ -87,11 +89,13 @@ SUBROUTINE global_matrix_to_local_matrix(mat_global, mat_local, para_env, num_pe
                                         row_size=row_size, col_size=col_size, &
                                         row_offset=row_offset, col_offset=col_offset)
 
-         ! JW here additional check is needed for iatom and jatom range
          CALL dbcsr_get_stored_coordinates(mat_local, row, col, imep_sub)
 
          DO igroup = 0, ngroup - 1
 
+            IF (PRESENT(atom_ranges)) THEN
+               IF (row < atom_ranges(1, igroup + 1) .OR. row > atom_ranges(2, igroup + 1)) CYCLE
+            END IF
             imep = imep_sub + igroup*num_pe_sub
 
             num_entries_blocks_send(2*imep) = num_entries_blocks_send(2*imep) + row_size*col_size
@@ -157,11 +161,14 @@ SUBROUTINE global_matrix_to_local_matrix(mat_global, mat_local, para_env, num_pe
                                         row_size=row_size, col_size=col_size, &
                                         row_offset=row_offset, col_offset=col_offset)
 
-         ! JW check here whether block is in iatom/jatom range
          CALL dbcsr_get_stored_coordinates(mat_local, row, col, imep_sub)
 
          DO igroup = 0, ngroup - 1
 
+            IF (PRESENT(atom_ranges)) THEN
+               IF (row < atom_ranges(1, igroup + 1) .OR. row > atom_ranges(2, igroup + 1)) CYCLE
+            END IF
+
             imep = imep_sub + igroup*num_pe_sub
 
             msg_offset = entry_counter(imep)