Print the full covariance matrix of the Wannier spreads

Print the upper diagonal part of the full covariance matrix of position over a Wannier center. Add support to both the local position operator and the periodic 'twist' (Berry-phase) operator.
cp2k · Dec 22, 2021 · a65146a · a65146a
1 parent 1a364cd
commit a65146a
Show file tree

Hide file tree

Showing 3 changed files with 437 additions and 5 deletions.
diff --git a/src/input_cp2k_loc.F b/src/input_cp2k_loc.F
@@ -359,6 +359,23 @@ SUBROUTINE print_wanniers(section)
       CALL cp_print_key_section_create(print_key, __LOCATION__, "WANNIER_SPREADS", &
                                        description="Controls the printing of the wannier functions", &
                                        print_level=high_print_level, add_last=add_last_numeric, filename="")
+
+      CALL keyword_create(keyword, __LOCATION__, name="SECOND_MOMENTS", &
+                          description="Prints out the upper triangular part of the position covariance matrix. "// &
+                          "Default is to use a non-periodic position operator. ", &
+                          usage="SECOND_MOMENTS", default_l_val=.FALSE., &
+                          lone_keyword_l_val=.TRUE.)
+      CALL section_add_keyword(print_key, keyword)
+      CALL keyword_release(keyword)
+
+      CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
+                          description="For the covariance matrix, use the periodic position operator."// &
+                          " Requires setting LMAXN1 in QS section to 6 or higher.", &
+                          usage="PERIODIC", default_l_val=.FALSE., &
+                          lone_keyword_l_val=.TRUE.)
+      CALL section_add_keyword(print_key, keyword)
+      CALL keyword_release(keyword)
+
       CALL section_add_subsection(section, print_key)
       CALL section_release(print_key)