Fix charge calculations bh

CMakeLists.txt

@@ -1,4 +1,4 @@
-cmake_minimum_required(VERSION 3.16)
+cmake_minimum_required(VERSION 3.22...4.2)
 
 list(APPEND CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/cmake
   ${CMAKE_CURRENT_SOURCE_DIR}/cmake/Modules)

INSTALL.rst

@@ -18,29 +18,29 @@ In order to compile DFTB+, you need the following software components:
 
 * C++ compiler (when built with ELSI/PEXSI or ChIMES support)
 
-* CMake (version 3.16 or newer)
+* CMake (version 3.22 or newer)
 
 * GNU make
 
 * LAPACK/BLAS libraries (or compatible equivalents)
 
-* Python (version >= 3.2) for the source preprocessor
+* Python (version >= 3.7) for the source preprocessor
 
 
 Fortran compiler
 ----------------
 
 The following Fortran compilers are known to build DFTB+ correctly:
 
-* GNU >= 12.2
+* GNU >= 13.2
 
 * Intel >= 2021.5
 
 * NAG >= 7.2 (when built without OpenMP support)
 
-Older versions of the compilers above are likely to fail due to missing Fortran
-features and/or compiler bugs. Compilers by other vendors may work, but have not
-been tested extensively (see also `Tested build environments
+Older versions of the compilers above may work but are neither tested nor
+supported. Similarly, compilers by other vendors may work, but have not been
+tested extensively (see also `Tested build environments
 <#tested-build-environments>`_ and `Testing DFTB+ <#testing-dftb>`_).
 
 
@@ -52,11 +52,10 @@ Additionally there are optional requirements for some DFTB+ features:
 * ScaLAPACK (version 2.0 or later) and a Fortran aware MPI framework, if you
   want to build the MPI-parallelised version of the code.
 
-* In addition to ScaLAPACK, for MPI parallel builds it is recommended
-  to use the `ELSI <https://wordpress.elsi-interchange.org/>`_ library
-  for large scale systems (versions 2.6.x – 2.11.x of the library,
-  with partial support for 2.5.0). If ELSI was compiled with PEXSI
-  included, you will also need a C++ compiler.
+* In addition to ScaLAPACK, for MPI parallel builds it is recommended to use the
+  `ELSI <https://gitlab.com/elsi_project/elsi_interface/>`_ library for large
+  scale systems. If ELSI was compiled with PEXSI included, you will also need a
+  C++ compiler.
 
 * The ARPACK-ng library if using the excited state DFTB functionality. For
   MPI-parallel builds, the parallel version of ARPACK-ng (containing also
@@ -69,11 +68,26 @@ Additionally there are optional requirements for some DFTB+ features:
   is controlled at runtime by the `MAGMA_NUM_GPUS` shell variable
   (the usual default is 1).
 
-* The `PLUMED2 <https://github.com/plumed/plumed2>`_ library for
+* The `PLUMED2 <https://github.com/plumed/plumed2/>`_ library for
   metadynamics simulations. If you build DFTB+ with MPI, the linked
   PLUMED library must also be MPI-aware (and must have been built with
   the same MPI-framework as DFTB+).
 
+* The `TBLite <https://github.com/tblite/tblite/>`_ library for carrying out
+  simulations using xTB-type Hamiltonians.
+
+* The `simple-dftd3 <https://github.com/dftd3/simple-dftd3/>`_ library for
+  D3-type dispersion.
+
+* The `many-body dispersion <https://github.com/libmbd/libmbd/>`_ library for
+  taking many-body dispersions into account.
+
+* The `ChIMES calculator <https://github.com/rk-lindsey/chimes_calculator/>`_
+  library for using Chebishev-polynomial based many-body repulsive interactions.
+
+* The `libNEGF <https://github.com/libnegf/libnegf/>`_ library for carrying out
+  non-equilibrium Green's function based transport calculations.
+
 
 External library requirements
 -----------------------------
@@ -97,7 +111,7 @@ Requirements for testing DFTB+
 In order to execute the code tests and validate them against precalculated
 results, you will additionally need:
 
-* Python (version >= 3.2) with NumPy
+* Python (version >= 3.7) with NumPy
 
 * The Slater-Koster data used in the tests (see below)
 
@@ -111,10 +125,6 @@ following architectures:
 +---------------+----------------------+-------------+------------------+-----+
 | Architecture  | Compiler             | MPI         | Ext. libraries   |Notes|
 +===============+======================+=============+==================+=====+
-| x86_64 /      | GNU Fortran/C 12.2   | OpenMPI 4.1 | OpenBlas 0.3.21, |     |
-| Linux         |                      |             | ScaLAPACK 2.2,   |     |
-|               |                      |             | ELSI 2.9         |     |
-+---------------+----------------------+-------------+------------------+-----+
 | x86_64 /      | GNU Fortran/C 13.2   | OpenMPI 5.0 | OpenBlas 0.3.25, |     |
 | Linux         |                      |             | ScaLAPACK 2.2,   |     |
 |               |                      |             | ELSI 2.9         |     |
@@ -123,14 +133,18 @@ following architectures:
 | Linux         |                      |             | ScaLAPACK 2.2,   |     |
 |               |                      |             | ELSI 2.11        |     |
 +---------------+----------------------+-------------+------------------+-----+
+| x86_64 /      | GNU Fortran/C 15.2   | OpenMPI 5.0 | OpenBlas 0.3.30, |     |
+| Linux         |                      |             | ScaLAPACK 2.2,   |     |
+|               |                      |             | ELSI 2.12        |     |
++---------------+----------------------+-------------+------------------+-----+
 | x86_64 /      | Intel Fortran/C      | IntelMPI    | MKL 2022.0,      |     |
 | Linux         | 2022.0               | 2021.5      | ELSI 2.8         |     |
 +---------------+----------------------+-------------+------------------+-----+
 | x86_64 /      | Intel Fortran/C      | IntelMPI    | MKL 2024.2,      |     |
 | Linux         | 2024.2               | 2021.14     | ELSI 2.11        |     |
 +---------------+----------------------+-------------+------------------+-----+
-| x86_64 /      | Intel Fortran/C      | IntelMPI    | MKL 2025.0,      |     |
-| Linux         | 2025.0               | 2021.14     | ELSI 2.11        |     |
+| x86_64 /      | Intel Fortran/C      | IntelMPI    | MKL 2025.3,      |     |
+| Linux         | 2025.3               | 2021.17     | ELSI 2.12        |     |
 +---------------+----------------------+-------------+------------------+-----+
 | x86_64 /      | NAG Fortran 7.2      | MPICH 4.2   | OpenBlas 0.3.26  | [1] |
 | Linux         | GNU C 13.2           |             | ScaLAPACK 2.2    |     |

cmake/DftbPlusUtils.cmake

@@ -228,10 +228,7 @@ function (dftbp_ensure_config_consistency)
   endif()
 
   # Check minimal compiler versions
-  # set(fortran_minimal_versions "GNU;12.2" "Intel;20.2" "IntelLLVM;2024.2" "NAG;7.2")
-  # Note: Intel new numbering system used in 'oneapi' is yyyy.v but the old system used xx.v
-  #       The conversion OLD->NEW should be yyyy.v = 2001 + xx.v
-  set(fortran_minimal_versions "GNU;12.2" "Intel;2021.5" "IntelLLVM;2024.2" "NAG;7.2")
+  set(fortran_minimal_versions "GNU;13.2" "Intel;2021.5" "IntelLLVM;2024.2" "NAG;7.2")
   dftbp_check_minimal_compiler_version("Fortran" "${fortran_minimal_versions}")
 
   # Note: The consistency check below will / can not be executed in multi-config mode

doc/dftb+/manual/dftbp.tex

@@ -1438,14 +1438,16 @@ \subsection{Density Functional based Tight Binding}
   before proceeding to subsequent stages of the calculation (forces, analysis,
   etc.).
 
-\item[\is{RecomputeAfterDensity}] When set to \is{Yes} the electrostatic potentials
-  is updated with the newly computed DM and atomic charges. This is done in order to
-  make the electrostatic energy consistent and forces variational. 
-  It can be set to \is{No} in transport calculations to avoid an unnecessary 
-  invocation of the Poisson solver, when energy and forces are not relevant.
-  It should be set to \is{No} when the user would like to perform a fixed-charge 
-  calculation with charges initialized from an external file. In this case 
-  set \is{MaxSCCIterations=1} and \is{ReadInitialCharges=Yes}. 
+\item[\is{RecomputeAfterDensity}] When set to \is{Yes} the
+  electrostatic potentials is updated with the newly computed DM and
+  atomic charges. This is done in order to make the electrostatic
+  energy consistent and forces variational. It can be set to \is{No}
+  in transport calculations to avoid an unnecessary invocation of the
+  Poisson solver, when energy and forces are not relevant.  It should
+  also be set to \is{No} when the user would like to perform a
+  fixed-charge calculation with charges that are initialized from an
+  external file. In this case also set \is{MaxSCCIterations=1} and
+  \is{ReadInitialCharges=Yes}.
 
 \item[\is{EwaldParameter}] Sets the dimensionless parameter $\alpha$
   in the Ewald electrostatic summation for periodic calculations. This

src/dftbp/dftbplus/inputdata.F90

@@ -568,9 +568,9 @@ module dftbp_dftbplus_inputdata
     type(TReksInp) :: reksInp
 
     !> Whether Scc should be updated with the output charges (obtained after diagonalization)
-    !> Could be set to .false. to prevent costly recalculations (e.g. when using Poisson-solver)
-    !> It can also be set to .false. in case of fixed-charge calculations
-    !> (e.g. when setting MaxSCCIterations=1;   ReadInitialCharges=Yes)
+    !! Could be set to .false. to prevent costly recalculations (e.g. when using Poisson-solver)
+    !! It can also be set to .false. in case of fixed-charge calculations
+    !! (e.g. when setting MaxSCCIterations=1;   ReadInitialCharges=Yes)
     logical :: updateSccAfterDiag = .true.
 
     !> Write cavity information as COSMO file

src/dftbp/dftbplus/oldcompat.F90

@@ -941,43 +941,38 @@ subroutine convert_13_14(root)
 
   end subroutine convert_13_14
 
-  !> Converts input from version 14 to 15. (Version 15 August 2026)
+  !> Converts input from version 14 to 15. (Version 18 February 2026)
   subroutine convert_14_15(root)
 
     !> Root tag of the HSD-tree
     type(fnode), pointer :: root
 
     type(fnode), pointer :: ch1, ch2, par, hamil, dummy
-    logical :: tVal, tPoisson=.false.
+    logical :: isRecomputed
 
     ! Move RecomputeAfterDensity to the Hamiltonian block.
     ! The normal default is RecomputeAfterDensity=.true.
-    ! Check if Poisson block is present. If NOT RecomputeAfterDensity will take the new default. 
+    ! Check if Poisson block is present. If NOT RecomputeAfterDensity will take the new default.
     call getDescendant(root, "Hamiltonian/DFTB/Electrostatics/Poisson", ch1, parent=par)
-    if (associated(ch1)) then
-      tPoisson = .true.
-    end if
-    if (tPoisson) then
+    if (associated(ch1))  then
       call getDescendant(root, "Hamiltonian/DFTB/Electrostatics/Poisson/RecomputeAfterDensity", &
           & ch1, parent=par)
       if (associated(ch1)) then
-        call getChildValue(par, "RecomputeAfterDensity", tVal)
-        call detailedWarning(ch1, "Keyword Moved to Hamiltonian {}.")
+        call getChildValue(par, "RecomputeAfterDensity", isRecomputed)
+        call detailedWarning(ch1, "Keyword Moved to Hamiltonian {} block.")
         dummy => removeChild(par, ch1)
         call destroyNode(ch1)
       else
-         tVal = .false.   
+         isRecomputed = .false.
       end if
       ! Check if the tag is already present and issue an error.
       call getDescendant(root, "Hamiltonian/DFTB/RecomputeAfterDensity", ch1)
-      if (associated(ch1)) then
-        call detailedError(ch1, "RecomputeAfterDensity already present.")
-      end if
+      if (associated(ch1)) call detailedError(ch1, "RecomputeAfterDensity is already present.")
       call getDescendant(root, "Hamiltonian/DFTB", hamil)
-      call setChildValue(hamil, "RecomputeAfterDensity", tVal, child=ch2)
+      call setChildValue(hamil, "RecomputeAfterDensity", isRecomputed, child=ch2)
       call setUnprocessed(ch2)
     end if
-        
+
   end subroutine convert_14_15
 
 

src/dftbp/dftbplus/parser.F90

@@ -3281,6 +3281,8 @@ subroutine readSccOptions(node, ctrl, geo)
 
     call getChildValue(node, "RecomputeAfterDensity", ctrl%updateSccAfterDiag, .true.)
 
+    call getChildValue(node, "RecomputeAfterDensity", ctrl%updateSccAfterDiag, .true.)
+
   end subroutine readSccOptions