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consistent SCC options #924

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Dec 6, 2023
Merged

consistent SCC options #924

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4 changes: 2 additions & 2 deletions man/xcontrol.7.adoc
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Expand Up @@ -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'::
Expand All @@ -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
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7 changes: 5 additions & 2 deletions man/xtb.1.adoc
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Expand Up @@ -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
Expand All @@ -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

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4 changes: 2 additions & 2 deletions src/prog/main.F90
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Expand Up @@ -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)
Expand Down Expand Up @@ -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)
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4 changes: 2 additions & 2 deletions src/set_module.f90
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Expand Up @@ -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')
Expand All @@ -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)
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