consistent SCC options (#924)

Signed-off-by: albert <92109627+Albkat@users.noreply.github.com>

man/xcontrol.7.adoc

@@ -439,7 +439,7 @@ NOTE: the scan parser will always terminate in error if the instruction could
 
 $scc
 ~~~~
-*temp*='real'::
+*temp, etemp*='real'::
     electronic temperature for the Fermi smearing
 
 *broydamp*='real'::
@@ -448,7 +448,7 @@ $scc
 *guess*=gasteiger|goedecker|sad::
     different possible guess charges for GFN2-xTB SCC calculation
 
-*maxiterations*='int'::
+*iterations, maxiterations*='int'::
     adjusts the number of SCC iterations in the first/last SCC calculation
 
 $split

man/xtb.1.adoc

@@ -91,8 +91,8 @@ OPTIONS
     The inner region is given as comma-separated indices directly in the commandline
     or in a file with each index on a separate line.
 
-*--etemp* 'REAL'::
-    electronic temperature (default = 300K)
+*--etemp, --temp* 'REAL'::
+    electronic temperature for SCC (default = 300K)
 
 *--esp* ::
     calculate electrostatic potential on VdW-grid
@@ -103,6 +103,9 @@ OPTIONS
 *-a, --acc* 'REAL'::
     accuracy for SCC calculation, lower is better (default = 1.0)
 
+*--iterations, --maxiterations* 'INT'::
+    maximum number of SCC iterations per single point calculation (default = 250)
+
 *--vparam* 'FILE'::
     Parameter file for xTB calculation
 

src/prog/main.F90

@@ -1470,7 +1470,7 @@ subroutine parseArguments(env, args, inputFile, paramFile, lgrad, &
       case('--cut')
          call set_cut
 
-      case('--etemp')
+      case('--etemp', '--temp')
          call args%nextArg(sec)
          if (allocated(sec)) then
             call set_scc(env,'temp',sec)
@@ -1552,7 +1552,7 @@ subroutine parseArguments(env, args, inputFile, paramFile, lgrad, &
          call set_write(env,'fod','true')
          call set_scc(env,'temp','5000.0')
 
-      case('--iterations')
+      case('--iterations', '--maxiterations')
          call args%nextArg(sec)
          if (allocated(sec)) then
             call set_scc(env,'maxiterations',sec)

src/set_module.f90

@@ -1517,7 +1517,7 @@ subroutine set_scc(env,key,val)
    select case(key)
    case default ! do nothing
       call env%warning("the key '"//key//"' is not recognized by scc",source)
-   case('temp')
+   case('etemp','temp')
       if (getValue(env,val,ddum).and.set1) set%eTemp = ddum
       set1 = .false.
    case('broydamp')
@@ -1535,7 +1535,7 @@ subroutine set_scc(env,key,val)
          set%guess_charges = p_guess_multieq
       endif
       set3 = .false.
-   case('maxiterations')
+   case('iterations','maxiterations')
       if (getValue(env,val,idum).and.set4) then
          if (idum.le.0) then
             call env%warning('negative SCC-Iterations make no sense',source)