CP2K Open Source Molecular Dynamics

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conv [2023/03/14 12:35] – [c008] oschuettconv [2026/06/12 09:46] (current) – oschuett
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 ===== c012 ===== ===== c012 =====
 ⚠️ ''Found WRITE statement with hardcoded unit in "${proc}"'' ⚠️ ''Found WRITE statement with hardcoded unit in "${proc}"''
 +
 +✅ Please don't write to stdout directly, but instead use a [[dev:printkey]].
 +
 +
 +Printkeys allow the user to [[printkey|control]] the verbosity of the output.
  
 ---- ----
Line 77: Line 82:
 ⚠️ ''Found DEALLOCATE with STAT argument in "${proc}"'' ⚠️ ''Found DEALLOCATE with STAT argument in "${proc}"''
  
-✅ Please don't ''STAT='' to ''DEALLOCATE'' to ensure that the program stops after a failure.+✅ Please don't pass ''STAT='' to ''DEALLOCATE'' to ensure that the program stops after a failure.
  
 A failed deallocation is always indicative of a bug (e.g. double free or segmentation fault) and the program should not continue afterwards. A failed deallocation is always indicative of a bug (e.g. double free or segmentation fault) and the program should not continue afterwards.
Line 100: Line 105:
 <code Fortran> <code Fortran>
 TYPE foo_type TYPE foo_type
 +   ! Primitive types.
    INTEGER                             :: my_int     = -1    INTEGER                             :: my_int     = -1
    REAL(dp)                            :: my_real    = 0.0_dp    REAL(dp)                            :: my_real    = 0.0_dp
    LOGICAL                             :: my_logical = .FALSE.    LOGICAL                             :: my_logical = .FALSE.
    CHARACTER(LEN=42)                   :: my_string  = ""    CHARACTER(LEN=42)                   :: my_string  = ""
-   TYPE(bar_type)                      :: my_nested  = bar_type() +   REAL(dp), DIMENSION(3)              :: my_array   = [1.0_dp, 2.0_dp, 3.0_dp]
-   REAL(dp), DIMENSION(3,3)            :: my_array   = 0.0_dp +
-   REAL(dp), DIMENSION(:), POINTER     :: my_pointer => NULL() +
-   REAL(dp), DIMENSION(:), ALLOCATABLE :: my_alloc  ! Automatically initialized +
-END TYPE foo_type+
  
-TYPE bar_type +   ! Arrays can also be initialized via broadcasting of a scalar. 
-   INTEGER                             :: my_int     = -1 +   REAL(dp), DIMENSION(3)              :: my_array2   = 0.0_dp 
-END TYPE bar_type+       
 +   ! Pointers should be nullified. 
 +   REAL(dp), DIMENSION(:), POINTER     :: my_pointer1 => NULL() 
 +   TYPE(bar_type), POINTER             :: my_pointer2 => NULL() 
 +    
 +   ! Derived types can be initialized through their constructor. 
 +   TYPE(bar_type)                      :: my_derived  = bar_type() 
 + 
 +   ! Allocatables get automatically nullified. 
 +   REAL(dp), DIMENSION(:), ALLOCATABLE :: my_alloc 
 +    
 +   ! Allocatables of derived types get auto initialized upon allocation. 
 +   TYPE(bar_type), ALLOCATABLE         :: my_derived_alloc 
 +END TYPE foo_type
 </code> </code>
  
Line 152: Line 167:
  
 ---- ----
 +
 +===== c106 =====
 +⚠️ ''Found CALL EXECUTE_COMMAND_LINE in procedure "${proc}"''
 +
 +✅ Please don't call ''EXECUTE_COMMAND_LINE'', but instead use a workflow engine like  [[https://www.aiida.net|AiiDA]].
 +
 +----
 +
  
 ===== c201 ===== ===== c201 =====
conv.1678797320.txt.gz · Last modified: by oschuett