Output of chargemol file developed by Hossam Elgabarty (#971)

* Output of chargemol file developed by Hossam Elgabarty <hossam.elgabarty@uni-paderborn.de> Co-authored-by: Hossam Elgabarty <hossam.elgabarty@uni-paderborn.de>
cp2k · Sep 3, 2020 · 27ef449 · 27ef449
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commit 27ef449
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diff --git a/src/input_cp2k_dft.F b/src/input_cp2k_dft.F
@@ -2249,6 +2249,27 @@ SUBROUTINE create_print_dft_section(section)
       CALL section_add_subsection(section, print_key)
       CALL section_release(print_key)
 
+      CALL cp_print_key_section_create( &
+         print_key, __LOCATION__, name="CHARGEMOL", &
+         description="Write .wfx input file for Chargemol", &
+         print_level=debug_print_level + 1, &
+         filename="CHARGEMOL", &
+         add_last=add_last_numeric)
+      CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
+                          description="Maximum index of backup copies.", &
+                          usage="BACKUP_COPIES {int}", &
+                          default_i_val=3)
+      CALL section_add_keyword(print_key, keyword)
+      CALL keyword_release(keyword)
+      CALL keyword_create(keyword, __LOCATION__, name="PERIODIC", &
+                          description="Write information about cell periodicity.", &
+                          usage="PERIODIC {LOGICAL}", &
+                          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)
+
       CALL cp_print_key_section_create( &
          print_key, __LOCATION__, name="SCCS", &
          description="Controls the printing for the SCCS models", &