Initial commit of scalable, low-memory periodic GW

cp2k · Aug 15, 2023 · 8ce3b69 · 8ce3b69
1 parent 229f47c
commit 8ce3b69
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Showing 24 changed files with 4,876 additions and 167 deletions.
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
@@ -62,6 +62,7 @@ list(
   atom_utils.F
   atom_xc.F
   auto_basis.F
+  bandstructure_methods.F
   basis_set_output.F
   beta_gamma_psi.F
   block_p_types.F
@@ -200,6 +201,10 @@ list(
   group_dist_types.F
   grrm_utils.F
   gapw_1c_basis_set.F
+  gw_communication.F
+  gw_methods.F
+  gw_types.F
+  gw_utils.F
   hartree_local_methods.F
   hartree_local_types.F
   header.F

diff --git a/src/bandstructure_methods.F b/src/bandstructure_methods.F
@@ -0,0 +1,62 @@
+!--------------------------------------------------------------------------------------------------!
+!   CP2K: A general program to perform molecular dynamics simulations                              !
+!   Copyright 2000-2023 CP2K developers group <https://cp2k.org>                                   !
+!                                                                                                  !
+!   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
+!--------------------------------------------------------------------------------------------------!
+
+MODULE bandstructure_methods
+   USE gw_methods,                      ONLY: gw
+   USE input_section_types,             ONLY: section_vals_get,&
+                                              section_vals_get_subs_vals,&
+                                              section_vals_type
+   USE qs_environment_types,            ONLY: qs_environment_type
+   USE qs_scf,                          ONLY: scf
+#include "./base/base_uses.f90"
+
+   IMPLICIT NONE
+
+   PRIVATE
+
+   CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'bandstructure_methods'
+
+   PUBLIC :: post_SCF_bandstructure
+
+! **************************************************************************************************
+
+CONTAINS
+
+! **************************************************************************************************
+!> \brief Perform post-SCF band structure calculations from higher level methods
+!> \param qs_env  Quickstep environment
+!> \par History
+!>    * 07.2023 created [Jan Wilhelm]
+! **************************************************************************************************
+   SUBROUTINE post_SCF_bandstructure(qs_env)
+      TYPE(qs_environment_type), POINTER                 :: qs_env
+
+      CHARACTER(LEN=*), PARAMETER :: routineN = 'post_SCF_bandstructure'
+
+      INTEGER                                            :: handle
+      LOGICAL                                            :: do_gw
+      TYPE(section_vals_type), POINTER                   :: gw_input_section
+
+      CALL timeset(routineN, handle)
+
+      ! GW calculation
+      NULLIFY (gw_input_section)
+      gw_input_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%BANDSTRUCTURE%GW")
+      CALL section_vals_get(gw_input_section, explicit=do_gw)
+      IF (do_gw) THEN
+         CALL gw(qs_env, qs_env%gw_env, gw_input_section)
+      END IF
+
+      ! TODO: SOC calculation
+
+      ! TODO: local bandgap calculation
+
+      CALL timestop(handle)
+
+   END SUBROUTINE post_SCF_bandstructure
+
+END MODULE bandstructure_methods
diff --git a/src/common/bibliography.F b/src/common/bibliography.F
@@ -86,8 +86,8 @@ MODULE bibliography
                             Grimme2017, Kondov2007, Clabaut2020, Clabaut2021, &
                             Ren2011, Ren2013, Cohen2000, Rogers2002, Filippetti2000, &
                             Limpanuparb2011, Martin2003, Yin2017, Goerigk2017, &
-                            Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Lass2018, cp2kqs2020, &
-                            Behler2007, Behler2011, Schran2020a, Schran2020b, &
+                            Wilhelm2016a, Wilhelm2016b, Wilhelm2017, Wilhelm2018, Wilhelm2021, Lass2018, &
+                            cp2kqs2020, Behler2007, Behler2011, Schran2020a, Schran2020b, &
                             Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
                             Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, Mattiat2022, &
                             Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020
@@ -4479,6 +4479,25 @@ SUBROUTINE add_all_references()
                          "ER"), &
                          DOI="10.1021/acs.jpclett.7b02740")
 
+      CALL add_reference(key=Wilhelm2021, ISI_record=s2a( &
+                         "PT J", &
+                         "AU Wilhelm, J", &
+                         "   Seewald, P", &
+                         "   Golze, D", &
+                         "AF Wilhelm, Jan", &
+                         "   Seewald, Patrick", &
+                         "   Golze, Dorothea", &
+                         "TI Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets", &
+                         "SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION", &
+                         "PD FEB", &
+                         "BP 1662", &
+                         "EP 1677", &
+                         "PY 2021", &
+                         "VL 9", &
+                         "DI 10.1021/acs.jctc.0c01282", &
+                         "ER"), &
+                         DOI="10.1021/acs.jctc.0c01282")
+
       CALL add_reference(key=Lass2018, ISI_record=s2a( &
                          "PT C", &
                          "AU Lass, M", &