Commit 839da379 authored by Gregor Michalicek's avatar Gregor Michalicek

Fixed output of erroneous Bravais matrix into "explicit" inp.xml file

The fix so far seems to work for bulk systems.
parent 6a73f16b
......@@ -48,13 +48,14 @@
CHARACTER(len=xl_buffer) :: buffer
LOGICAL, INTENT (IN) :: l_hyb
REAL, INTENT (IN) :: idlist(:)
REAL, INTENT (INOUT) :: a1(3),a2(3),a3(3)
REAL, INTENT (INOUT) :: a1(3),a2(3),a3(3)
CHARACTER(len=80), INTENT (IN) :: title
INTEGER nel,i,j, nkptOld
REAL kmax,dtild,dvac1,n1,n2,gam,kmax0,dtild0,dvac0,sumWeight
LOGICAL l_test,l_gga,l_exists, l_explicit
REAL dx0(atoms%ntype), rmtTemp(atoms%ntype)
REAL a1Temp(3),a2Temp(3),a3Temp(3)
INTEGER div(3)
INTEGER jri0(atoms%ntype),lmax0(atoms%ntype),nlo0(atoms%ntype),llo0(atoms%nlod,atoms%ntype)
CHARACTER(len=1) :: ch_rw
......@@ -417,6 +418,9 @@
l_explicit = juDFT_was_argument("-explicit")
a1Temp(:) = a1(:)
a2Temp(:) = a2(:)
a3Temp(:) = a3(:)
IF(l_explicit) THEN
! kpts generation
CALL inv3(cell%amat,cell%bmat,cell%omtil)
......@@ -454,6 +458,10 @@
!set latnam to any
cell%latnam = 'any'
a1Temp(:) = cell%amat(:,1)
a2Temp(:) = cell%amat(:,2)
a3Temp(:) = cell%amat(:,3)
END IF
errorStatus = 0
......@@ -463,10 +471,11 @@
END IF
filename = 'inp.xml'
numSpecies = atoms%nat
CALL w_inpXML(&
& atoms,obsolete,vacuum,input,stars,sliceplot,banddos,&
& cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,div,l_gamma,&
& noel,namex,relcor,a1,a2,a3,scale,dtild,input%comment,&
& noel,namex,relcor,a1Temp,a2Temp,a3Temp,scale,dtild,input%comment,&
& xmlElectronStates,xmlPrintCoreStates,xmlCoreOccs,&
& atomTypeSpecies,speciesRepAtomType,.FALSE.,filename,&
& l_explicit,numSpecies,enpara)
......
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