Move MP2 printer to WFC section

If the user wants to adopt the print settings, he has to set the MP2 section which leads to problems with the other methods.
cp2k · Dec 16, 2021 · 6b413b5 · 6b413b5
1 parent 964a920
commit 6b413b5
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Showing 4 changed files with 14 additions and 15 deletions.
diff --git a/src/input_cp2k_mp2.F b/src/input_cp2k_mp2.F
@@ -66,7 +66,7 @@ SUBROUTINE create_mp2_section(section)
       TYPE(section_type), POINTER                        :: section
 
       TYPE(keyword_type), POINTER                        :: keyword
-      TYPE(section_type), POINTER                        :: subsection
+      TYPE(section_type), POINTER                        :: print_key, subsection
 
       CPASSERT(.NOT. ASSOCIATED(section))
       CALL section_create(section, __LOCATION__, name="WF_CORRELATION", &
@@ -151,6 +151,13 @@ SUBROUTINE create_mp2_section(section)
       CALL section_add_subsection(section, subsection)
       CALL section_release(subsection)
 
+      NULLIFY (print_key)
+      CALL cp_print_key_section_create(print_key, __LOCATION__, "PRINT", &
+                                       description="Controls the printing basic info about WFC methods", &
+                                       print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
+      CALL section_add_subsection(section, print_key)
+      CALL section_release(print_key)
+
    END SUBROUTINE create_mp2_section
 
 ! **************************************************************************************************
@@ -161,7 +168,6 @@ SUBROUTINE create_mp2_details_section(section)
       TYPE(section_type), POINTER                        :: section
 
       TYPE(keyword_type), POINTER                        :: keyword
-      TYPE(section_type), POINTER                        :: print_key
 
       CPASSERT(.NOT. ASSOCIATED(section))
       CALL section_create(section, __LOCATION__, name="MP2", &
@@ -191,13 +197,6 @@ SUBROUTINE create_mp2_details_section(section)
       CALL section_add_keyword(section, keyword)
       CALL keyword_release(keyword)
 
-      NULLIFY (print_key)
-      CALL cp_print_key_section_create(print_key, __LOCATION__, "MP2_INFO", &
-                                       description="Controls the printing basic info about MP2 method", &
-                                       print_level=low_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
-      CALL section_add_subsection(section, print_key)
-      CALL section_release(print_key)
-
       CALL keyword_create( &
          keyword, __LOCATION__, &
          name="BIG_SEND", &

diff --git a/src/mp2.F b/src/mp2.F
@@ -221,7 +221,7 @@ SUBROUTINE mp2_main(qs_env, calc_forces)
 
       END IF
 
-      unit_nr = cp_print_key_unit_nr(logger, input, "DFT%XC%WF_CORRELATION%MP2%MP2_INFO", &
+      unit_nr = cp_print_key_unit_nr(logger, input, "DFT%XC%WF_CORRELATION%PRINT", &
                                      extension=".mp2Log")
 
       IF (unit_nr > 0) THEN
@@ -739,7 +739,7 @@ SUBROUTINE mp2_main(qs_env, calc_forces)
       END IF
 
       CALL cp_print_key_finished_output(unit_nr, logger, input, &
-                                        "DFT%XC%WF_CORRELATION%MP2%MP2_INFO")
+                                        "DFT%XC%WF_CORRELATION%PRINT")
 
       CALL timestop(handle)
 

diff --git a/src/mp2_cphf.F b/src/mp2_cphf.F
@@ -1024,7 +1024,7 @@ SUBROUTINE update_mp2_forces(qs_env)
                       x_data=x_data)
 
       logger => cp_get_default_logger()
-      iounit = cp_print_key_unit_nr(logger, input, "DFT%XC%WF_CORRELATION%MP2%MP2_INFO", &
+      iounit = cp_print_key_unit_nr(logger, input, "DFT%XC%WF_CORRELATION%PRINT", &
                                     extension=".mp2Log")
 
       p_env => qs_env%mp2_env%ri_grad%p_env
@@ -1588,7 +1588,7 @@ SUBROUTINE update_mp2_forces(qs_env)
       CALL calculate_dispersion_pairpot(qs_env, dispersion_env, e_dummy, .TRUE.)
 
       CALL cp_print_key_finished_output(iounit, logger, input, &
-                                        "DFT%XC%WF_CORRELATION%MP2%MP2_INFO")
+                                        "DFT%XC%WF_CORRELATION%PRINT")
 
       CALL timestop(handle)
 

diff --git a/src/mp2_setup.F b/src/mp2_setup.F
@@ -340,7 +340,7 @@ SUBROUTINE read_mp2_section(input, mp2_env)
       mp2_env%p_screen = .TRUE.
 
       ! print some info about the MP2 parameters
-      unit_nr = cp_print_key_unit_nr(logger, mp2_section, "MP2%MP2_INFO", &
+      unit_nr = cp_print_key_unit_nr(logger, mp2_section, "PRINT", &
                                      extension=".mp2Log")
       IF ((mp2_env%method .NE. mp2_method_none) .AND. unit_nr > 0) THEN
          WRITE (unit_nr, '(T2,A)') ""
@@ -365,7 +365,7 @@ SUBROUTINE read_mp2_section(input, mp2_env)
       END IF
 
       CALL cp_print_key_finished_output(unit_nr, logger, mp2_section, &
-                                        "MP2%MP2_INFO")
+                                        "PRINT")
 
       CALL timestop(handle)