@echo off
echo.

::===================================
::  Directory/file configuration
::===================================
set MPIRUNPath=C:\Program Files\MPICH2\bin\mpiexec.exe 
set nCore=4

set ProgramsDir=d:\Programs
if not exist "%ProgramsDir%" (
	set ProgramsDir=c:\Programs
)
set tee=%ProgramsDir%\bin\ktee.exe -f
set PerlDir=%ProgramsDir%\Perl

set ElasticDir=%PerlDir%\ElasticConstant
set TemplateSource=%ElasticDir%\Template
set script=%ElasticDir%\CalElasticConstant.pl

set QEPerlDir=%ProgramsDir%\Perl\QE
set QERoot=C:\Program Files\Quantum ESPRESSO 64-bit 5.2.1-mpich2\bin
set CMD="%QERoot%\pw.exe"
set MPICMD="%MPIRUNPath%" "%QERoot%\pw.exe" -n %nCore%

set BatchFileDir=%~dp0
set RootDir=%BatchFileDir%
set TemplateDir=%RootDir%Template
set MakeRunScript=initialize.bat

::===========================
::  Calculation condition
::===========================
set SampleName=%1
if "%SampleName%" == "" (
	set SampleName={SampleName}
)
if "%SampleName%" == "" (
	echo Error: SampleName should be specified.
	goto USAGE
)
::Remove extension
set SampleName=%SampleName:.cif=%

::Engine: gulp, vasp, pwscf
set Engine=%2
if "%Engine%" == "" (
	set Engine={Engine}
)

set RunScript=DoPWSCF.bat
set RunScriptSource=%TemplateDir%\%RunScript%

set CIFFile={CIFFile}
if not exist "%CIFFile%" (
	set CIFFile=%SampleName%.cif
)
set OriginalDir={OriginalDir}
set OriginalCIF={OriginalCIF}
set OriginalFileHeader=%OriginalCIF:.cif=%
set OriginalInput={OriginalInput}


::===============================
::  PWSCF init / update parameters
::===============================

set UseBravaisLattice={UseBravaisLattice}
if "%BurstToP1%" == "" (
	set UseBravaisLattice=0
)
set BurstToP1={BurstToP1}
if "%BurstToP1%" == "" (
	set BurstToP1=1
)

::Function: scf nscf relax vc-relax relax bands md phonon
set Function={Function}
if "%Function%" == "" (
	set Function=vc-relax
)
::set pressure=0.001 kBar
set pressure={pressure}
set pressure_tol={pressure_tol}

set nRelaxationStep=100

rem USPP NC PAW SL 1/r
set PPType=PAW,USPP,NC
rem LDA SLA PZ PBE PBESOL LYP B88 P86 BLYP PW TPSS GGC GGX NOG NOGC NOGX PBC PBX PSC PSX
set Functional=PBE
rem All, Selected, No
set PPCopyMode=Selected
set aKProduct=1.5
set SpinPolarized=1
set ecutwfc=x1.0,30.0
set ecutrho=x1.0,140.0
set nbnd=x1.2

::===============================
::  Print configuration
::===============================
::@echo on
echo RootDir    : %RootDir%
echo TemplateDir: %TemplateDir%
echo SampleName : %SampleName%
echo PWSCF FUnction: %Function%
echo.

echo call :RUN {pressure} %CIFFile% %OriginalCIF% %OriginalDir%
call :RUN {pressure} %CIFFile% %OriginalCIF% %OriginalDir%

goto END


::===================================
::===================================
:: Subroutines
::===================================
::===================================

:RUN
::=====================================================
:: Run calculation engine in the directory given by %1
::=====================================================
@echo off
set P=%1
set CIFFile=%2
set OriginalCIF=%3
set WorkDir=%4
::Remove extension
set header=%OriginalCIF:.cif=%

echo.
::echo h[%1][%2][%3][%CIFFile%][%WorkDir][%P%]

if not exist "%CIFFile%" (
	echo File [%CIFFile%] does not exist.
	echo Skip.
) else if exist "%WorkDir%" (
	echo Directory [%WorkDir%] exists.
	echo Skip.
) else (
if not exist "%RunScriptSource%" (
	echo Error: Run script [%RunScriptSource%] does not exist.
	echo.
	goto END
)
	echo mkdir "%WorkDir%"
	mkdir "%WorkDir%"
	echo copy "%CIFFile%" "%WorkDir%\%OriginalCIF%"
	copy "%CIFFile%" "%WorkDir%\%OriginalCIF%"
	if not exist "%WorkDir%\%OriginalCIF%" (
		echo Error: Could not make CIF file [%WorkDir%\%OriginalCIF%]
		echo.
		goto END
	)
	echo copy "%RunScriptSource%" "%WorkDir%\%RunScript%"
	copy "%RunScriptSource%" "%WorkDir%\%RunScript%"
	if not exist "%WorkDir%\%RunScript%" (
		echo Error: Could not make run script [%WorkDir%\%RunScript%]
		echo.
		goto END
	)

	cd %WorkDir%
	echo Working in:
	cd
	echo ...

	echo *********************************
	echo **  Make PWSCF input files for function "%Function%" **
	echo *********************************
	echo perl %QEPerlDir%\QE.pl --Action=MakeInputFiles --BurstToP1=%BurstToP1% --UseBravaisLattice=%UseBravaisLattice% ^
		--PPType=%PPType% --Function=%Function% --PPCopyMode=%PPCopyMode% ^
		--SpinPolarized=%SpinPolarized% --UseBravaisLattice=1 --UseCELLDM=1 --aKProduct=%aKProduct% ^
		--ecutrho=%ecutrho% --nbnd=%nbnd% ^
		--press=%P% --press_conv_thr=%pressure_tol% --nstep=%nRelaxationStep% --DebugMode=0 ^
		%header%.cif %header%.pwin
	perl %QEPerlDir%\QE.pl --Action=MakeInputFiles --BurstToP1=%BurstToP1% --UseBravaisLattice=%UseBravaisLattice% ^
		--PPType=%PPType% --Function=%Function% --PPCopyMode=%PPCopyMode% ^
		--SpinPolarized=%SpinPolarized% --UseBravaisLattice=1 --UseCELLDM=1 --aKProduct=%aKProduct% ^
		--ecutrho=%ecutrho% --nbnd=%nbnd% ^
		--press=%P% --press_conv_thr=%pressure_tol% --nstep=%nRelaxationStep% --DebugMode=0 ^
		%header%.cif %header%.pwin
	echo call %RunScript% %header% exec
	call %RunScript% %header% exec
	echo call %RunScript% %header% post
	call %RunScript% %header% post
)
:	echo call %RunScript% %header% update
:	call %RunScript% %header% update

echo.
echo cd to RootDir [%RootDir%]
cd %RootDir%
exit /b


:Usage
::============================
::  Show Usage and terminate
::============================
echo Usage: %MakeRunScript% SampleName
goto END


:END
::============================
::  Terminate
::============================
::call GoGULP.bat %SampleName% merge MD-NVT* MD-NPT*
echo .