Perform various infrastructure related trivial updates

CONTRIBUTING.rst

@@ -35,36 +35,36 @@ When you contribute to the project, your contribution must align with the
 
     Developer Certificate of Origin
     Version 1.1
-    
+
     Copyright (C) 2004, 2006 The Linux Foundation and its contributors.
     1 Letterman Drive
     Suite D4700
     San Francisco, CA, 94129
-    
+
     Everyone is permitted to copy and distribute verbatim copies of this
     license document, but changing it is not allowed.
-    
-    
+
+
     Developer's Certificate of Origin 1.1
-    
+
     By making a contribution to this project, I certify that:
-    
+
     (a) The contribution was created in whole or in part by me and I
         have the right to submit it under the open source license
         indicated in the file; or
-    
+
     (b) The contribution is based upon previous work that, to the best
         of my knowledge, is covered under an appropriate open source
         license and I have the right under that license to submit that
         work with modifications, whether created in whole or in part
         by me, under the same open source license (unless I am
         permitted to submit under a different license), as indicated
         in the file; or
-    
+
     (c) The contribution was provided directly to me by some other
         person who certified (a), (b) or (c) and I have not modified
         it.
-    
+
     (d) I understand and agree that this project and the contribution
         are public and that a record of the contribution (including all
         personal information I submit with it, including my sign-off) is

cmake/Modules/FindCustomBlas.cmake

@@ -1,6 +1,6 @@
 # Distributed under the OSI-approved BSD 2-Clause License.
 #
-# Copyright (C) 2021 DFTB+ developers group
+# Copyright (C) 2024 DFTB+ developers group
 #
 
 #[=======================================================================[.rst:

cmake/Modules/FindCustomLapack.cmake

@@ -1,6 +1,6 @@
 # Distributed under the OSI-approved BSD 2-Clause License.
 #
-# Copyright (C) 2021 DFTB+ developers group
+# Copyright (C) 2024 DFTB+ developers group
 #
 
 #[=======================================================================[.rst:

cmake/SkProgsUtils.cmake

@@ -137,7 +137,7 @@ function(skprogs_guess_toolchain toolchain)
 
   if("${CMAKE_Fortran_COMPILER_ID}" STREQUAL "GNU")
     set(_toolchain "gnu")
-  elseif("${CMAKE_Fortran_COMPILER_ID}" STREQUAL "Intel")
+  elseif("${CMAKE_Fortran_COMPILER_ID}" MATCHES "Intel|IntelLLVM")
     set(_toolchain "intel")
   elseif("${CMAKE_Fortran_COMPILER_ID}" STREQUAL "NAG")
     set(_toolchain "nag")

common/include/LICENSE

@@ -1,5 +1,5 @@
 DFTB+: general package for performing fast atomistic simulations
-Copyright (C) 2006 - 2021  DFTB+ developers group
+Copyright (C) 2006 - 2024  DFTB+ developers group
 
 This program is free software: you can redistribute it and/or modify it under
 the terms of the GNU Lesser General Public License as published by the Free

common/include/common.fypp

@@ -1,6 +1,6 @@
 #!-------------------------------------------------------------------------------------------------!
 #!  DFTB+: general package for performing fast atomistic simulations                               !
-#!  Copyright (C) 2006 - 2020  DFTB+ developers group                                              !
+#!  Copyright (C) 2006 - 2024  DFTB+ developers group                                              !
 #!                                                                                                 !
 #!  See the LICENSE file for terms of usage and distribution.                                      !
 #!-------------------------------------------------------------------------------------------------!
@@ -12,22 +12,48 @@
 #! Default values for all preprocessor variables
 #!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
-#:if not defined('DEBUG')
-  #:set DEBUG = 0
-#:endif
-
+#:set DEBUG = getvar('DEBUG', 0)
 #:set WITH_ASSERT = defined('WITH_ASSERT') or DEBUG > 0
 #:set WITH_MPI = defined('WITH_MPI')
+#:set WITH_OMP = defined('WITH_OMP')
+#:set WITH_GPU = defined('WITH_GPU')
+#:set WITH_MAGMA = defined('WITH_MAGMA')
+#:set WITH_ELSI = defined('WITH_ELSI')
+#:set WITH_PEXSI = defined('WITH_PEXSI') and WITH_ELSI
+#:set WITH_SCALAPACK = defined('WITH_SCALAPACK')
+#:set WITH_MBD = defined('WITH_MBD')
+#:set WITH_SOCKETS = defined('WITH_SOCKETS')
+#:set WITH_ARPACK = defined('WITH_ARPACK')
+#:set WITH_PLUMED = defined('WITH_PLUMED')
+#:set WITH_TRANSPORT = defined('WITH_TRANSPORT')
+#:set WITH_POISSON = defined('WITH_POISSON')
+#:set WITH_SDFTD3 = defined('WITH_SDFTD3')
+#:set WITH_TBLITE = defined('WITH_TBLITE')
+#:set WITH_CHIMES = defined('WITH_CHIMES')
+#:set WITH_UNIT_TESTS = defined('WITH_UNIT_TESTS')
+#:set EXP_TRAP = defined('EXP_TRAP')
+#:set INTERNAL_ERFC = defined('INTERNAL_ERFC')
+#:set EMULATE_F08_MATH = defined('EMULATE_F08_MATH')
+#:set INSTANCE_SAFE_BUILD = defined('INSTANCE_SAFE_BUILD')
+
 
 #!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 #! ASSERT and DEBUG related macros
 #!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
 #! Check a condition if WITH_ASSERT is True and call assertError if condition is False.
-#:def ASSERT(cond)
+#! If an optional text string is included, print this in addition as an error
+#:def ASSERT(cond, msg=None)
   #:if WITH_ASSERT
   if (.not. (${cond}$)) then
-    call assertError("${_FILE_}$", ${_LINE_}$)
+    block
+      use dftbp_common_assert, only : assertError
+      #:if msg
+        call assertError("${_FILE_}$", ${_LINE_}$, ${msg}$)
+      #:else
+      call assertError("${_FILE_}$", ${_LINE_}$)
+      #:endif
+    end block
   end if
   #:endif
 #:enddef ASSERT
@@ -40,7 +66,32 @@
   #:endif
 #:enddef DEBUG_CODE
 
-#:endif
+
+#! Adds a code block depending on the availability of an optional build component.
+#!
+#! Wraps code accessing routines or methods of an optional build component. The progamming
+#! logic outside of the wrapped code must ensure, that the wrapped block is never reached if the
+#! optional component is not available. (In debug mode the wrapped code will be replaced with an
+#! error-call if the component is not available.)
+#!
+#! Args:
+#!     name (str): Name of the external component
+#!     available (bool): Whether the external component is available
+#!     code (str): Code to wrap
+#!
+#:def REQUIRES_COMPONENT(name, available, code)
+  #:if available
+    $:code
+  #:else
+    #:if DEBUG > 0
+      block
+        use dftbp_io_message, only : error
+        call error("Internal error: trying to execute code of the non-existent component '${name}$'")
+      end block
+    #:endif
+  #:endif
+#:enddef REQUIRES_COMPONENT
+
 
 
 #!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
@@ -58,11 +109,31 @@
 #:enddef
 
 
-#! Macro for automated deallocations
-#:def SAFE_DEALLOC(*args)
-  #:for arg in args
-    if (allocated(${arg}$)) deallocate(${arg}$)
-  #:endfor
+#! Creates a class instance by allocating, initializing and move_allocing a specific type
+#!
+#! Args:
+#!     cls (str): Name of the LHS variable (must be a class)
+#!     dyntype (str): Dynamic type of the actual instance to be initialized
+#!     init (str): Initialization routine to call (with allocated instance as first arg)
+#!     initargs (str): Further arguments to pass to the init routine.
+#:def CREATE_CLASS(cls, dyntype, init, *initargs)
+block
+  type(${dyntype}$), allocatable :: inst
+  allocate(inst)
+  call ${init}$(inst, ${", ".join(initargs)}$)
+  call move_alloc(inst, ${cls}$)
+end block
 #:enddef
 
+
+#! Simple macro printing out the position of a line
+#:def PRINT_POSITION()
+block
+  use iso_fortran_env, only : output_unit
+  write(output_unit, "(a)") "Reached line ${_LINE_}$ in ${_FILE_}$"
+  flush(output_unit)
+end block
+#:enddef
+
+#:endif
 #:endmute

common/include/error.fypp

@@ -1,24 +1,29 @@
 #!-------------------------------------------------------------------------------------------------!
 #!  DFTB+: general package for performing fast atomistic simulations                               !
-#!  Copyright (C) 2006 - 2020  DFTB+ developers group                                              !
+#!  Copyright (C) 2006 - 2024  DFTB+ developers group                                              !
 #!                                                                                                 !
 #!  See the LICENSE file for terms of usage and distribution.                                      !
 #!-------------------------------------------------------------------------------------------------!
+#!
+#:mute
+#:if not defined("_ERROR_FYPP_")
+#:set _ERROR_FYPP_
+
 
 #!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-#! Error string handling wrappers for returns from routinese
+#! Error string handling wrappers for returns from routines
 #!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
 
 #! Macro to return an error flag if return variable available or throw
 #! an error and shut down otherwise
 #:def ERROR_HANDLING(errVar, errNumber, msg)
   block
-    use dftbp_accuracy, only : lc
-    use dftbp_message
+    use dftbp_common_accuracy, only : lc
+    use dftbp_io_message
     !> Error handling string
     character(lc) :: stringTmp
-    
+
     write(stringTmp,"(A)")${msg}$
     if (present(${errVar}$)) then
       ${errVar}$ = ${errNumber}$
@@ -35,8 +40,8 @@
 #! an error and shut down otherwise
 #:def FORMATTED_ERROR_HANDLING(errVar, errNumber, formating, *variables)
   block
-    use dftbp_accuracy, only : lc
-    use dftbp_message
+    use dftbp_common_accuracy, only : lc
+    use dftbp_io_message
     !> Error handling string
     character(lc) :: stringTmp
 
@@ -60,3 +65,45 @@
     end if
   end if
 #:enddef
+
+
+#! Signals error status.
+#:def SET_ERROR(status, code, message)
+  call ${status}$%setError(${code}$, ${message}$, "${_FILE_}$", ${_LINE_}$)
+#:enddef SET_ERROR
+
+
+#! Signals error status with error message formatting
+#:def SET_FORMATTED_ERROR(status, code, format, *messageVars)
+  block
+    character(1024) :: message
+    write(message, ${ format }$) ${ ",".join(messageVars) }$
+    $:SET_ERROR(status, code, 'trim(message)')
+  end block
+#:enddef SET_FORMATTED_ERROR
+
+
+#! Signals error status and returns from current scope
+#:def RAISE_ERROR(status, code, message)
+  $:SET_ERROR(status, code, message)
+  return
+#:enddef RAISE_ERROR
+
+
+#! Signals error status with error message formatting and returns from current scope
+#:def RAISE_FORMATTED_ERROR(status, code, format, *messageVars)
+  $:SET_FORMATTED_ERROR(status, code, format, *messageVars)
+  return
+#:enddef
+
+
+#! Returns immediately from current scope if status signals an error.
+#:def PROPAGATE_ERROR(status)
+  if (${status}$%hasError()) then
+    return
+  end if
+#:enddef PROPAGATE_ERROR
+
+
+#:endif
+#:endmute

doc/devel/code_structure.txt

@@ -4,7 +4,7 @@ OVERVIEW
 main.f90: main program
 
 globals.f90: Variables of the main program, except the mixer all
-  other subroutines/functions use intent(in)/intent(out) to protect 
+  other subroutines/functions use intent(in)/intent(out) to protect
   these variables, so in some sence this is not global
   The variables are also allocated here.
   IMPORTANT: This also gives a short comment what the variable is !
@@ -49,4 +49,3 @@ utilities.f90: misc stuff (factorial etc.)
 
 zora_routines.f90: ZORA routines, contains even the routines for the
   naive implementation, see NAIVE_ZORA for their use
-

doc/devel/general_notes.txt

@@ -41,7 +41,7 @@ alpha with a known issue: Although I am confident I got the prefactor
 right I cannot reproduce literature results. Not sure why.
 
 For the ZORA stuff see vlenthe.pdf in references. Here, I basically use
-the implementation for ADF Band (Chapter 6.2) which explicitely assumes a 
+the implementation for ADF Band (Chapter 6.2) which explicitely assumes a
 sphericallysymmetric potential with one more step (which has to be
 checked): Impementing 6.13-6.15 directly leads to an matrix element
 containg the second derivative of the basis function. IMHO one can
@@ -60,7 +60,7 @@ ZORA as currently implemented.
 
 The confining potential matrix elements are also evaluated analytically.
 The confinig potential does not enter in the ZORA kinetic energy
-operator, since the kinetic energy would then vanish for r->infty which is 
-clearly wrong. Having the confining potential only in the SCF potential but 
+operator, since the kinetic energy would then vanish for r->infty which is
+clearly wrong. Having the confining potential only in the SCF potential but
 not in the ZORA kinetic energy seems to work reasonanbly judging from the <r>
 expectation values.

doc/input.txt

@@ -13,7 +13,7 @@ Line 2:
   xc_functional
     integer :: xc_functional, 0=HF, 1=X-Alpha, 2=PW-LDA, 3=PBE
 
-  NOTE: HF only correct for 1S states, X-Aalpha is untested alpha=0.7
+  NOTE: HF only correct for 1S states, X-Alpha is untested alpha=0.7
 
 Line 3:
   r_0 power

sys/generic.cmake

@@ -28,7 +28,7 @@ set(Fortran_FLAGS "${CMAKE_Fortran_FLAGS}"
 set(Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE}"
   CACHE STRING "Fortran compiler flags for Release build")
 
-set(Fortran_FLAGS_RELWITHDEBINFO "${Fortran_FLAGS_RELWITHDEBINFO}"
+set(Fortran_FLAGS_RELWITHDEBINFO "${CMAKE_Fortran_FLAGS_RELWITHDEBINFO}"
   CACHE STRING "Fortran compiler flags for Release build")
 
 set(Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG}"

sys/intel.cmake

@@ -18,8 +18,13 @@
 #
 # Fortran compiler settings
 #
-set(Fortran_FLAGS_RELEASE "-O2 -ip"
-  CACHE STRING "Fortran compiler flags for Release build")
+if("${CMAKE_Fortran_COMPILER_ID}" MATCHES "IntelLLVM")
+  set(Fortran_FLAGS_RELEASE "-O2"
+    CACHE STRING "Fortran compiler flags for Release build")
+else()
+  set(Fortran_FLAGS_RELEASE "-O2 -ip"
+    CACHE STRING "Fortran compiler flags for Release build")
+endif()
 
 set(Fortran_FLAGS_RELWITHDEBINFO "-g ${Fortran_FLAGS_RELEASE}"
   CACHE STRING "Fortran compiler flags for Release build")