Remove symbol length variable

src/io/reader/genformat.f90

@@ -19,7 +19,7 @@ module xtb_io_reader_genformat
    use xtb_mctc_accuracy, only : wp
    use xtb_mctc_convert
    use xtb_mctc_strings
-   use xtb_mctc_symbols, only : toNumber, symbolLength
+   use xtb_mctc_symbols, only : toNumber
    use xtb_mctc_systools
    use xtb_pbc_tools
    use xtb_type_molecule

src/io/reader/orca.f90

@@ -18,7 +18,7 @@
 module xtb_io_reader_orca
    use xtb_mctc_accuracy, only : wp
    use xtb_mctc_convert
-   use xtb_mctc_symbols, only : toNumber, symbolLength
+   use xtb_mctc_symbols, only : toNumber
    use xtb_type_molecule
    use xtb_pbc_tools
    use xtb_type_reader

src/io/reader/turbomole.f90

@@ -20,7 +20,7 @@ module xtb_io_reader_turbomole
    use xtb_mctc_constants
    use xtb_mctc_convert
    use xtb_mctc_resize
-   use xtb_mctc_symbols, only : toNumber, symbolLength
+   use xtb_mctc_symbols, only : toNumber
    use xtb_pbc_tools
    use xtb_readin, getline => strip_line
    use xtb_type_molecule

src/mctc/resize.f90

@@ -76,7 +76,7 @@ end subroutine resizeInt
 pure subroutine resizeChar(var, n)
 
    !> TODO
-   character(len=*), allocatable, intent(inout) :: var(:)
+   character(len=:), allocatable, intent(inout) :: var(:)
 
    !> TODO
    integer, intent(in), optional :: n
@@ -92,7 +92,8 @@ pure subroutine resizeChar(var, n)
       else
          length = currentLength + currentLength/2 + 1
       endif
-      allocate(tmp(length), mold=var)
+      allocate(character(len=len(var)) :: tmp(length))
+      tmp(:) = repeat(' ', len(var))
       tmp(:currentLength) = var(:currentLength)
       deallocate(var)
       call move_alloc(tmp, var)
@@ -102,7 +103,8 @@ pure subroutine resizeChar(var, n)
       else
          length = 64
       endif
-      allocate(var(length), source=' ')
+      allocate(character(len=80) :: var(length))
+      var(:) = repeat(' ', 80)
    endif
 
 end subroutine resizeChar

src/mctc/symbols.f90

@@ -21,7 +21,6 @@ module xtb_mctc_symbols
    implicit none
    private
 
-   public :: symbolLength
    public :: symbolToNumber, numberToSymbol, numberToLcSymbol
    public :: toNumber, toSymbol, toLcSymbol, getIdentity
 
@@ -33,10 +32,6 @@ module xtb_mctc_symbols
    end interface getIdentity
 
 
-   !> Maximum allowed length of element symbols
-   integer, parameter :: symbolLength = 4
-
-
    !> Periodic system of elements
    character(len=2), parameter :: pse(118) = [ &
       & 'H ','He', &
@@ -246,16 +241,16 @@ subroutine getIdentitySymbol(nId, identity, symbol)
    integer, intent(out) :: nId
 
    !> Element symbols
-   character(len=symbolLength), intent(in) :: symbol(:)
+   character(len=*), intent(in) :: symbol(:)
 
    !> Chemical identity
    integer, intent(out) :: identity(:)
 
-   character(len=symbolLength), allocatable :: sTmp(:)
+   character(len=:), allocatable :: sTmp(:)
    integer :: nAt, iAt, iId
 
    nAt = size(identity)
-   allocate(sTmp(nAt))
+   allocate(character(len=len(symbol)) :: sTmp(nAt))
    nId = 0
    do iAt = 1, nAt
       iId = findSymbol(sTmp(:nId), symbol(iAt))
@@ -322,7 +317,7 @@ end function findNumber
 pure subroutine appendSymbol(list, nList, symbol)
 
    !> List of element symbols
-   character(len=*), allocatable, intent(inout) :: list(:)
+   character(len=:), allocatable, intent(inout) :: list(:)
 
    !> Current occupied size of list
    integer, intent(inout) :: nList

src/type/identitymap.f90

@@ -19,7 +19,6 @@
 module xtb_type_identitymap
    use xtb_mctc_accuracy, only : wp
    use xtb_mctc_resize, only : resize
-   use xtb_mctc_symbols, only : symbolLength
    use xtb_type_molecule, only : TMolecule
    implicit none
    private
@@ -44,7 +43,7 @@ module xtb_type_identitymap
       integer, allocatable :: num(:)
 
       !> Element symbols for each id
-      character(len=symbolLength), allocatable :: sym(:)
+      character(len=:), allocatable :: sym(:)
 
       !> Maps from id to its atoms
       type(TAtomicMap), allocatable :: map(:)
@@ -121,7 +120,7 @@ subroutine initIdentityMapFromArrays(self, id, sym, num)
    integer, intent(in) :: num(:)
 
    !> Element symbols for each atom
-   character(len=symbolLength), intent(in) :: sym(:)
+   character(len=:), allocatable, intent(in) :: sym(:)
 
    integer :: nAt, nId
    integer :: iId, iAt, thisAt, initialSize, nMp
@@ -132,7 +131,7 @@ subroutine initIdentityMapFromArrays(self, id, sym, num)
 
    allocate(self%map(nId))
    allocate(self%num(nId))
-   allocate(self%sym(nId))
+   allocate(character(len=len(sym)) :: self%sym(nId))
 
    initialSize = nAt / nId + 1
    allocate(pos(initialSize))

src/type/molecule.f90

@@ -35,7 +35,7 @@ module xtb_type_molecule
    use mctc_io_structure, only : structure_type, new_structure
    use xtb_mctc_accuracy, only : wp
    use xtb_mctc_boundaryconditions, only : boundaryCondition
-   use xtb_mctc_symbols, only : toNumber, toSymbol, symbolLength, getIdentity
+   use xtb_mctc_symbols, only : toNumber, toSymbol, getIdentity
    use xtb_type_wsc
    use xtb_type_topology
    use xtb_type_fragments
@@ -74,7 +74,7 @@ module xtb_type_molecule
       integer  :: boundaryCondition = boundaryCondition%cluster
 
       !> Element symbols
-      character(len=symbolLength), allocatable :: sym(:)
+      character(len=:), allocatable :: sym(:)
 
       !> Ordinal numbers
       integer, allocatable :: at(:)
@@ -224,7 +224,6 @@ end subroutine generate_wsc
    logical, intent(in), optional :: pbc(:)
 
    integer, allocatable :: id(:)
-   character(len=symbolLength), allocatable :: sTmp(:)
    integer :: nAt, nId, iAt, iId
 
    nAt = min(size(at, dim=1), size(xyz, dim=2), size(sym, dim=1))
@@ -297,11 +296,11 @@ subroutine initMoleculeNumbers &
    real(wp), intent(in), optional :: lattice(3, 3)
    logical, intent(in), optional :: pbc(3)
 
-   character(len=4), allocatable :: sym(:)
+   character(len=:), allocatable :: sym(:)
    integer :: nAt
 
    nAt = min(size(at, dim=1), size(xyz, dim=2))
-   allocate(sym(nAt))
+   allocate(character(len=len(toSymbol(1))) :: sym(nAt))
    sym(:) = toSymbol(at(:nAt))
 
    call init(mol, at, sym, xyz, chrg, uhf, lattice, pbc)
@@ -467,7 +466,8 @@ subroutine allocate_molecule(self,n)
    self%n = n
    allocate( self%id(n),          source = 0 )
    allocate( self%at(n),          source = 0 )
-   allocate( self%sym(n),         source = '    ' )
+   allocate( character(len=80) :: self%sym(n))
+   self%sym(:) = repeat(' ', 80)
    allocate( self%xyz(3,n),       source = 0.0_wp )
    allocate( self%abc(3,n),       source = 0.0_wp )
    allocate( self%dist(n,n),      source = 0.0_wp )

test/unit/test_gfnff.f90

@@ -680,7 +680,6 @@ subroutine test_gfnff_pbc(error)
    use xtb_type_data, only : scc_results
    use xtb_type_environment, only : TEnvironment, init
    use xtb_type_restart, only : TRestart
-   use xtb_mctc_symbols, only : symbolLength
 
    use xtb_gfnff_calculator, only : TGFFCalculator, newGFFCalculator
 
@@ -701,7 +700,7 @@ subroutine test_gfnff_pbc(error)
     real(wp), allocatable :: gradient(:, :)
     real(wp), allocatable :: xyztmp(:,:), lattmp(:,:)
     integer, allocatable :: attmp(:)
-    character(len=symbolLength), allocatable :: symtmp(:)
+    character(len=4), allocatable :: symtmp(:)
     logical, parameter :: pbc(3) = [.true., .true., .true. ]
     ! structures from X23, mcVOL22, and GFN-FF for Ln/An paper
     character(len=*), parameter :: pbc_strucs(3) = [&
@@ -840,7 +839,7 @@ subroutine test_gfnff_pbc(error)
     allocate(symtmp(2*mol%n))
     symtmp = mol%sym
     deallocate(mol%sym)
-    allocate(mol%sym(2*mol%n))
+    allocate(character(len=len(symtmp)) :: mol%sym(2*mol%n))
     mol%sym(1:mol%n)= symtmp
     mol%sym(mol%n+1:2*mol%n) = symtmp
     ! lattice
@@ -889,7 +888,6 @@ subroutine test_gfnff_LnAn_H(error)
    use xtb_type_data, only : scc_results
    use xtb_type_environment, only : TEnvironment, init
    use xtb_type_restart, only : TRestart
-   use xtb_mctc_symbols, only : symbolLength
 
    use xtb_gfnff_calculator, only : TGFFCalculator, newGFFCalculator
 
@@ -911,7 +909,7 @@ subroutine test_gfnff_LnAn_H(error)
     real(wp), allocatable :: gradient(:, :)
     real(wp), allocatable :: xyztmp(:,:), lattmp(:,:)
     integer, allocatable :: attmp(:)
-    character(len=symbolLength), allocatable :: symtmp(:)
+    character(len=4), allocatable :: symtmp(:)
     logical, parameter :: pbc(3) = [.true., .true., .true. ]
     ! structures from X23, mcVOL22, and GFN-FF for Ln/An paper
     character(len=*), parameter :: struc(1) = ["Ce_0a7745"]