fortitude: Enforce single quotes for strings

Author: danielhollas

fortitude.toml

@@ -3,14 +3,16 @@ ignore = [
   "implicit-external-procedures", # requires Fortran 2018
   "star-kind", # don't use integer*4 et al
   "literal-kind",
-  "bad-quote-string",
   "unchecked-stat",  # TODO: Fix this!
   "nonportable-shortcircuit-inquiry",  # TODO: Fix this!
 ]
 line-length = 132
 show-fixes = true
 extend-exclude = ["unit_tests/testdrive.F90"]
 
+[check.strings]
+quotes = 'single'
+
 # In general, we enforce the "use SomeModule, only: xxx, yyy" pattern,
 # to make it explicit which subroutine/variable come from a given module.
 # The below modules are exceptions, either for convenience (GlobalModule)

src/dynamics.f90

@@ -38,7 +38,7 @@ recursive subroutine FMS_Dynamics(Bundle, Timestep, GoalTime)
 
 !     Initialize backup bundle
          if (FirstTime) then
-            write (fmiOut, *) "Saving the first bundle"
+            write (fmiOut, *) 'Saving the first bundle'
             call BSave%create(numtraj=Bundle%NumTraj, &
                               numdeadtraj=Bundle%NumDeadTraj, &
                               numstates=Bundle%NumStates, &
@@ -195,9 +195,9 @@ end subroutine FMS_CheckStop
          subroutine RecursionCrash()
             ! - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
 
-            call FMS_PrintMessg("ERROR in FMS_Dynamics.")
-            call FMS_PrintMessg("Timestep below minimum timestep.")
-            call FMS_PrintMessg("Simulation will stop ...")
+            call FMS_PrintMessg('ERROR in FMS_Dynamics.')
+            call FMS_PrintMessg('Timestep below minimum timestep.')
+            call FMS_PrintMessg('Simulation will stop ...')
             call BSave%destroy()
             call FMS_Shutdown(B1=Bundle)
 

src/modules/BundleCalcsModule.f90

@@ -745,7 +745,7 @@ subroutine FMS_CalcAmpDot(B1)
 !     tjm  Alternative procedure is to build b=HEff1*Amp
 !     tjm  Then solve S x ampdot = b
 !     DH: Deactivate this branch to get rid of dependency on BLAS/LAPACK
-         call FMS_DieError("GlzIterInv is not supported right now")
+         call FMS_DieError('GlzIterInv is not supported right now')
 
          call cpu_time(time_tmp1)
 

src/modules/BundleIOModule.f90

@@ -41,12 +41,12 @@ subroutine FMS_WriteFBranching(B1)
 !     write header the first time through
       if (iunit == 0) then
          ! 1. Make the file name
-         file_name = trim(FMSWorkingDir)//"N.dat"
+         file_name = trim(FMSWorkingDir)//'N.dat'
 
          ! 2. See if it exists
          inquire (file=file_name, exist=file_exists)
          if (file_exists) then
-            open (newunit=iunit, file=trim(file_name), position="append")
+            open (newunit=iunit, file=trim(file_name), position='append')
          else
             open (newunit=iunit, file=trim(file_name))
             write (fmt_str, *) '(a12,', nstate, '(" State ",i3,2x ),a10)'
@@ -78,12 +78,12 @@ subroutine FMS_WriteFEnergy(B1)
 !     write header the first time through
       if (iunit == 0) then
          ! 1. Make the file name
-         file_name = trim(FMSWorkingDir)//"E.dat"
+         file_name = trim(FMSWorkingDir)//'E.dat'
 
          ! 2. See if it exists
          inquire (file=file_name, exist=file_exists)
          if (file_exists) then
-            open (newunit=iunit, file=trim(file_name), position="append")
+            open (newunit=iunit, file=trim(file_name), position='append')
          else
             open (newunit=iunit, file=trim(file_name))
             write (iunit, '(a10,6(a15))') '#Time', 'EPotentialQM', 'EKineticQM', 'ETotalQM', &
@@ -168,12 +168,12 @@ subroutine FMS_WriteFCorr(B1)
 !     write header the first time through
       if (iunit == 0) then
          ! 1. Make the file name
-         file_name = trim(FMSWorkingDir)//"CFxn.dat"
+         file_name = trim(FMSWorkingDir)//'CFxn.dat'
 
          ! 2. See if it exists
          inquire (file=file_name, exist=file_exists)
          if (file_exists) then
-            open (newunit=iunit, file=trim(file_name), position="append")
+            open (newunit=iunit, file=trim(file_name), position='append')
          else
             open (newunit=iunit, file=trim(file_name))
             write (iunit, '(6(a10))') '#Time', 'Amp^2', 'CorrReal', 'CorrImag'
@@ -221,7 +221,7 @@ subroutine FMS_WriteFParentChildOlap(T1, T2, filename, firsttime)
       character(len=256) :: file_name
 
       ! 1. get the file name and unit number
-      file_name = trim(FMSWorkingDir)//"pcolap."//filename
+      file_name = trim(FMSWorkingDir)//'pcolap.'//filename
 
       ! 2. work out if we are opening a new file
       open_new_file = .false.
@@ -236,12 +236,12 @@ subroutine FMS_WriteFParentChildOlap(T1, T2, filename, firsttime)
       if (open_new_file) then
          open (newunit=IUnit, file=trim(file_name))
          if (NTrip /= 0) then
-            write (IUnit, '(a15,2(2x,i1), a15,2(2x,i1))') "# Child ID, Ms", T1%TrajID, T1%Ms, &
-               "Parent ID, Ms", T2%TrajID, T2%Ms
+            write (IUnit, '(a15,2(2x,i1), a15,2(2x,i1))') '# Child ID, Ms', T1%TrajID, T1%Ms, &
+               'Parent ID, Ms', T2%TrajID, T2%Ms
          else
-            write (IUnit, '(a10,i1,a9,i1)') "# Child ID", T1%TrajID, "Parent ID", T2%TrajID
+            write (IUnit, '(a10,i1,a9,i1)') '# Child ID', T1%TrajID, 'Parent ID', T2%TrajID
          end if
-         write (IUnit, '(4(4x,a10))') "# Time", "abs(S)", "Re(S)", "Im(S)"
+         write (IUnit, '(4(4x,a10))') '# Time', 'abs(S)', 'Re(S)', 'Im(S)'
       else
          open (newunit=iunit, file=trim(file_name), position='append')
       end if
@@ -267,7 +267,7 @@ subroutine FMS_WriteFSOME(T1, T2, Tc, filename, firsttime)
       integer :: IUnit
       character(len=256) :: file_name
 
-      file_name = trim(FMSWorkingDir)//"SOME."//filename
+      file_name = trim(FMSWorkingDir)//'SOME.'//filename
 
       ! 2. work out if we are opening a new file
       file_exists = .true.
@@ -278,9 +278,9 @@ subroutine FMS_WriteFSOME(T1, T2, Tc, filename, firsttime)
       ! 3. open the file
       if (.not. file_exists) then
          open (newunit=IUnit, file=trim(file_name))
-         write (IUnit, '(a15,2(2x,i1), a15,2(2x,i1))') "# Child ID, Ms", T1%TrajID, T1%Ms, &
-            "Parent ID, Ms", T2%TrajID, T2%Ms
-         write (IUnit, '(4(4x,a10))') "# Time", "Centroid pos.", "SOME (Re, Im)", "SOMENorm"
+         write (IUnit, '(a15,2(2x,i1), a15,2(2x,i1))') '# Child ID, Ms', T1%TrajID, T1%Ms, &
+            'Parent ID, Ms', T2%TrajID, T2%Ms
+         write (IUnit, '(4(4x,a10))') '# Time', 'Centroid pos.', 'SOME (Re, Im)', 'SOMENorm'
       else
          open (newunit=iunit, file=trim(file_name), position='append')
       end if
@@ -312,7 +312,7 @@ subroutine FMS_WriteFSOCeff(T1, T2, js, filename, firsttime)
       character(len=256) :: file_name
 
       ! 1. get the file name and unit number
-      file_name = trim(FMSWorkingDir)//"SOCeff."//filename
+      file_name = trim(FMSWorkingDir)//'SOCeff.'//filename
 
       ! 2. work out if we are opening a new file
       open_new_file = .false.
@@ -326,8 +326,8 @@ subroutine FMS_WriteFSOCeff(T1, T2, js, filename, firsttime)
       ! 3. open the file
       if (open_new_file) then
          open (newunit=IUnit, file=trim(file_name))
-         write (IUnit, '(a15,2(2x,i1), a15,2(2x,i1))') "# Child ID, Ms", T1%TrajID, T1%Ms, &
-            "Parent ID, Ms", T2%TrajID, T2%Ms
+         write (IUnit, '(a15,2(2x,i1), a15,2(2x,i1))') '# Child ID, Ms', T1%TrajID, T1%Ms, &
+            'Parent ID, Ms', T2%TrajID, T2%Ms
       else
          open (newunit=iunit, file=trim(file_name), position='append')
       end if

src/modules/ElecStrucModule.f90

@@ -127,7 +127,7 @@ subroutine FMS_ESInit(NumParticles, NumStates)
 !     FMSZero: fake electronic structure
 !
       case (FMSZERO)
-         write (fmiOut, *) "FMSZero: Using toy potentials in adiabatic basis."
+         write (fmiOut, *) 'FMSZero: Using toy potentials in adiabatic basis.'
          eszAnalyticForces = .true.
          eszNACoupVec = .true.
          eszPartialCharges = .false.
@@ -138,14 +138,14 @@ subroutine FMS_ESInit(NumParticles, NumStates)
          case (1)
             write (fmiOut, *) 'gliMethod=1: Tully model 1'
             if (NumStates /= 2) then
-               write (fmiOut, *) "Number of states set to 2."
+               write (fmiOut, *) 'Number of states set to 2.'
                NumStates = 2
             end if
 
          case (2)
             write (fmiOut, *) 'gliMethod=2: Persico Model 2D 2-state CI'
             if (NumStates /= 2) then
-               write (fmiOut, *) "Number of states set to 2."
+               write (fmiOut, *) 'Number of states set to 2.'
                NumStates = 2
             end if
             if (NumParticles < 2) then
@@ -155,7 +155,7 @@ subroutine FMS_ESInit(NumParticles, NumStates)
          case (3)
             write (fmiOut, *) 'gliMethod=3: Izmaylov Model 2D 2-state CI'
             if (NumStates /= 2) then
-               write (fmiOut, *) "Number of states set to 2."
+               write (fmiOut, *) 'Number of states set to 2.'
                NumStates = 2
             end if
             if (NumParticles < 2) then
@@ -165,22 +165,22 @@ subroutine FMS_ESInit(NumParticles, NumStates)
          case (4) !GAIMS_model
             write (fmiOut, *) 'gliMethod=4: GAIMS Model 1D 2-state SOC'
             if (NumStates /= 2) then
-               write (fmiOut, *) "Number of states set to 2."
+               write (fmiOut, *) 'Number of states set to 2.'
                NumStates = 2
             end if
 
          case default
-            write (fmiOut, *) "Invalid gliMethod = ", gliMethod
-            write (fmiOut, *) "iMethod must be 1, 2 or 3"
-            call FMS_DieError("gliMethod not valid")
+            write (fmiOut, *) 'Invalid gliMethod = ', gliMethod
+            write (fmiOut, *) 'iMethod must be 1, 2 or 3'
+            call FMS_DieError('gliMethod not valid')
          end select
 !     end of fmszero initialization
 
 !
 !     FMSTemplate: write electronic structure input decks with templates
 !
       case (TEMPLATE)
-         write (fmiOut, *) "FMSTemplate: system call ES interface."
+         write (fmiOut, *) 'FMSTemplate: system call ES interface.'
          if (eslCIVec > 0) esnElecPhase = NumStates
 
       case (TC)
@@ -202,7 +202,7 @@ subroutine FMS_ESInit(NumParticles, NumStates)
          eszPartialCharges = .false.
 
       case default
-         call FMS_DieError("Invalid iModel")
+         call FMS_DieError('Invalid iModel')
 
       end select
 

src/modules/GlobalModule.f90

@@ -456,7 +456,7 @@ subroutine FMS_OpenFile(fileName, iunit, fileExists)
       filePath = trim(FMSWorkingDir)//trim(fileName)
       inquire (file=filePath, exist=fileExists)
       if (fileExists) then
-         open (newunit=iunit, file=filePath, position="append")
+         open (newunit=iunit, file=filePath, position='append')
       else
          open (newunit=iunit, file=filePath)
       end if

src/modules/MinSearchModule.f90

@@ -217,7 +217,7 @@ function FMS_Minimizer(iter, toler, nChargeCycle, StepNum)
 
          mniStartPtcle = qcNumQM
          mnNumPartSearch = qcNumMM
-         ctype = "Fx"
+         ctype = 'Fx'
          qczPCharge = .true.
 
       case default

src/modules/OverlapModule.f90

@@ -853,7 +853,7 @@ function overlap_V_trajectory(T_i, T_j, T_c, S_ij_precalc) result(V)
 !   write(fmiOut,*) '#########################'
 
       case default
-         call FMS_DieError("Invalid mode in overlap_V_trajectory")
+         call FMS_DieError('Invalid mode in overlap_V_trajectory')
 
       end select
 
@@ -979,7 +979,7 @@ function nuc_dip_particlexf(P1, P2, charge) result(S_ij)
                             delta_x, delta_p, x_cent, charge
 
       if (P1%NumDimensions /= 3) then
-         call FMS_DieError("nuc_dip_particlexf only implemented for 3D systems")
+         call FMS_DieError('nuc_dip_particlexf only implemented for 3D systems')
       end if
 
       a_1 = P1%width
@@ -1032,7 +1032,7 @@ function SPA1_SOC_model(T1, T2, S_ij) result(PotEn)
       complex(kind=DefComp) :: PotEn, dE, dSOC, roe
 
       if (glIMethod /= 4) then
-         call FMS_DieError("SPA1 only available for GAIMS 1D Toy Model")
+         call FMS_DieError('SPA1 only available for GAIMS 1D Toy Model')
       end if
 
       x_1 = T1%Particle(1)%get_pos(1)

src/modules/ParticleModule.f90

@@ -101,7 +101,7 @@ subroutine create_particle(P1, ID, NumDim)
       P1%Mass = 0.0d0
       P1%Charge = 0.0d0
       P1%AtomicNum = 0.0d0
-      P1%Elmnt = "XX"
+      P1%Elmnt = 'XX'
 
       allocate (P1%Position(NumDim))
       P1%Position = 0.d0
@@ -157,7 +157,7 @@ subroutine destroy_particle(P1)
       P1%Width = 0.0d0
       P1%Charge = 0.0d0
       P1%AtomicNum = 0.0d0
-      P1%Elmnt = "XX"
+      P1%Elmnt = 'XX'
 
       if (allocated(P1%Position)) then
          deallocate (P1%Position)
@@ -234,7 +234,7 @@ function get_position_component(P1, i) result(pos)
       real(kind=DefReal) :: pos
 
       if (i < 1 .or. i > size(P1%Position)) then
-         call FMS_DieError("Particle%get_position_component: index out of range")
+         call FMS_DieError('Particle%get_position_component: index out of range')
          pos = 0.0d0; return
       end if
 
@@ -274,7 +274,7 @@ subroutine set_position_component(P1, i, NewPosition)
       real(kind=DefReal), intent(in) :: NewPosition
 
       if (i < 1 .or. i > size(P1%Position)) then
-         call FMS_DieError("Particle%set_position_component: index out of range ")
+         call FMS_DieError('Particle%set_position_component: index out of range ')
          return
       end if
 
@@ -297,7 +297,7 @@ subroutine set_position_vec(P1, NewPosition)
       real(kind=DefReal), intent(in) :: NewPosition(:)
 
       if (size(P1%Position) /= size(NewPosition)) then
-         call FMS_DieError("Particle%set_position_vec: wrong array size")
+         call FMS_DieError('Particle%set_position_vec: wrong array size')
          return
       end if
 
@@ -318,7 +318,7 @@ function get_momentum_component(P1, i) result(mom)
       real(kind=DefReal) :: mom
 
       if (i < 1 .or. i > size(P1%Momentum)) then
-         call FMS_DieError("Particle%get_momentum_component: index out of range")
+         call FMS_DieError('Particle%get_momentum_component: index out of range')
          mom = 0.0d0; return
       end if
 
@@ -355,7 +355,7 @@ subroutine set_momentum_component(P1, i, NewMomentum)
       real(kind=DefReal), intent(in) :: NewMomentum
 
       if (i < 1 .or. i > size(P1%Momentum)) then
-         call FMS_DieError("Particle%set_momentum_component: index out of range ")
+         call FMS_DieError('Particle%set_momentum_component: index out of range ')
          return
       end if
 
@@ -372,7 +372,7 @@ subroutine set_momentum_vec(P1, new_momentum)
       real(kind=DefReal), intent(in) :: new_momentum(:)
 
       if (size(P1%Momentum) /= size(new_momentum)) then
-         call FMS_DieError("Particle%set_momentum_vec: wrong array size")
+         call FMS_DieError('Particle%set_momentum_vec: wrong array size')
          return
       end if
 
@@ -384,7 +384,7 @@ subroutine set_momentum2_vec(P, new_mom2)
       real(kind=DefReal), intent(in) :: new_mom2(:)
 
       if (size(P%Momentum) /= size(new_mom2)) then
-         call FMS_DieError("Particle%set_momentum2_vec: wrong array size")
+         call FMS_DieError('Particle%set_momentum2_vec: wrong array size')
          return
       end if
       P%Momentum2 = new_mom2
@@ -480,12 +480,12 @@ function FMS_Dihedral_Particle(Pi, Pj, Pk, Pl) result(phi)
 ! if the angle betwenn i,j,k or j,k,l are less than 5 deg. print a warning
       theta = FMS_Angle_Particle(Pi, Pj, Pk)
       if (theta < tol_lo .or. tol_hi < theta) then
-         write (fmiOut, *) "FMS_Dihedral_Particle : small angle between i,j,k"
+         write (fmiOut, *) 'FMS_Dihedral_Particle : small angle between i,j,k'
       end if
 
       theta = FMS_Angle_Particle(Pj, Pk, Pl)
       if (theta < tol_lo .or. tol_hi < theta) then
-         write (fmiOut, *) "FMS_Dihedral_Particle : small angle between j,k,l"
+         write (fmiOut, *) 'FMS_Dihedral_Particle : small angle between j,k,l'
       end if
 
       Xji = Pi%get_pos() - Pj%get_pos()

src/modules/PropagationModule.f90

@@ -630,7 +630,7 @@ subroutine FMS_Monitor(Bundle, BSave, Timestep)
 !
       if (smSMD) then
          if (Bundle%NumTraj > 1) then
-            call FMS_DieError("SMD should only have 1 trajectory")
+            call FMS_DieError('SMD should only have 1 trajectory')
          end if
          if (SMD_Completed()) then
             call FMS_Shutdown(B1=Bundle)