Commit 28d607fd authored by Gregor Michalicek's avatar Gregor Michalicek

Introduced "-old" mode in inpgen

With -old mode only the old inp file is generated.
Without -old mode only the new inp.xml file is generated.

Also added some checks and errors if there already is an input file present.
parent cc886382
......@@ -162,9 +162,9 @@ PROGRAM inpgen
nops = sym%nop
symfn = 'sym.out'
IF (.not.input%film) sym%nop2=sym%nop
CALL rw_symfile(&
& 'W',symfh,symfn,nops,cell%bmat,&
& sym%mrot,sym%tau,sym%nop,sym%nop2,sym%symor)
IF ((juDFT_was_argument("-old")).OR.(.NOT.juDFT_was_argument("-explicit"))) THEN
CALL rw_symfile('W',symfh,symfn,nops,cell%bmat,sym%mrot,sym%tau,sym%nop,sym%nop2,sym%symor)
END IF
ALLOCATE (atomTypeSpecies(atoms%ntype))
ALLOCATE (speciesRepAtomType(atoms%nat))
......
......@@ -358,12 +358,15 @@
IF (input%film) atoms%taual(3,:) = atoms%taual(3,:) * a3(3) / dtild
CLOSE (6)
inquire(file="inp",exist=l_exists)
INQUIRE(file="inp",exist=l_exists)
IF (l_exists) THEN
CALL juDFT_error("Cannot overwrite existing inp-file ",calledby&
& ="set_inp")
CALL juDFT_error("inp-file exists. Cannot write another input file in this directory.",calledby="set_inp")
ENDIF
INQUIRE(file="inp.xml",exist=l_exists)
IF (l_exists) THEN
CALL juDFT_error("inp.xml-file exists. Cannot write another input file in this directory.",calledby="set_inp")
ENDIF
nu = 8
input%gw = 0
......@@ -412,7 +415,7 @@
Jij%phnd=1
IF(.NOT.juDFT_was_argument("-noXML")) THEN
IF(.NOT.juDFT_was_argument("-old")) THEN
nkptOld = kpts%nkpt
latnamTemp = cell%latnam
......@@ -498,7 +501,7 @@
IF (atoms%ntype.GT.999) THEN
WRITE(*,*) 'More than 999 atom types -> no conventional inp file generated!'
WRITE(*,*) 'Use inp.xml file instead!'
ELSE
ELSE IF (juDFT_was_argument("-old")) THEN
CALL rw_inp(&
& ch_rw,atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
& cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
......
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