Commit ad3e211e authored by Gregor Michalicek's avatar Gregor Michalicek

Make fleur compile- and runnable again

...it was broken after the last commit. Don't know if it can be trusted
at the moment.
parent 529e4e3d
...@@ -65,7 +65,7 @@ ...@@ -65,7 +65,7 @@
LOGICAL :: isthere LOGICAL :: isthere
! .. Local Arrays .. ! .. Local Arrays ..
INTEGER :: lmaxb(atoms_in%ntypd) INTEGER :: lmaxb(atoms_in%ntype)
COMPLEX :: coeff(3,-1:1),qpw2(stars%n3d,size(qpw,2)),qpwcalc(stars%n3d,size(qpw,2)) COMPLEX :: coeff(3,-1:1),qpw2(stars%n3d,size(qpw,2)),qpwcalc(stars%n3d,size(qpw,2))
REAL , ALLOCATABLE :: bsl(:,:,:) REAL , ALLOCATABLE :: bsl(:,:,:)
COMPLEX, ALLOCATABLE :: pylm(:,:,:),rho(:),V(:),pylm2(:,:) COMPLEX, ALLOCATABLE :: pylm(:,:,:),rho(:),V(:),pylm2(:,:)
......
...@@ -204,7 +204,6 @@ CONTAINS ...@@ -204,7 +204,6 @@ CONTAINS
ALLOCATE(atoms_temp%l_dulo(atoms%nlod,atoms%ntype)) ALLOCATE(atoms_temp%l_dulo(atoms%nlod,atoms%ntype))
ALLOCATE(vacuum_temp%izlay(vacuum%layerd,2)) ALLOCATE(vacuum_temp%izlay(vacuum%layerd,2))
atoms_temp%ntypd = atoms%ntype
atoms_temp%ntype = atoms%ntype atoms_temp%ntype = atoms%ntype
ALLOCATE(noel_temp(atoms%ntype)) ALLOCATE(noel_temp(atoms%ntype))
......
...@@ -448,13 +448,6 @@ ...@@ -448,13 +448,6 @@
STOP 'Error: No kpoint set generation for 1D systems yet!' STOP 'Error: No kpoint set generation for 1D systems yet!'
CALL od_kptsgen (kpts%nkpt) CALL od_kptsgen (kpts%nkpt)
END IF END IF
kpts%nkpt = kpts%nkpt
ALLOCATE(kpts%wtkpt(kpts%nkpt))
DO i = 1, kpts%nkpt
kpts%wtkpt(i) = kpts%wtkpt(i)
END DO
kpts%nkpt = kpts%nkpt
!set latnam to any !set latnam to any
cell%latnam = 'any' cell%latnam = 'any'
......
...@@ -223,7 +223,7 @@ SUBROUTINE r_inpXML(& ...@@ -223,7 +223,7 @@ SUBROUTINE r_inpXML(&
! Check version of inp.xml ! Check version of inp.xml
valueString = xmlGetAttributeValue('/fleurInput/@fleurInputVersion') valueString = xmlGetAttributeValue('/fleurInput/@fleurInputVersion')
IF(TRIM(ADJUSTL(valueString)).NE.'0.27') THEN IF((TRIM(ADJUSTL(valueString)).NE.'0.27').OR.(TRIM(ADJUSTL(valueString)).NE.'0.28')) THEN
STOP 'version number of inp.xml file is not compatible with this fleur version' STOP 'version number of inp.xml file is not compatible with this fleur version'
END IF END IF
......
...@@ -163,7 +163,7 @@ SUBROUTINE w_inpXML(& ...@@ -163,7 +163,7 @@ SUBROUTINE w_inpXML(&
REWIND (fileNum) REWIND (fileNum)
WRITE (fileNum,'(a)') '<?xml version="1.0" encoding="UTF-8" standalone="no"?>' WRITE (fileNum,'(a)') '<?xml version="1.0" encoding="UTF-8" standalone="no"?>'
WRITE (fileNum,'(a)') '<fleurInput fleurInputVersion="0.27">' WRITE (fileNum,'(a)') '<fleurInput fleurInputVersion="0.28">'
END IF END IF
IF(PRESENT(name_opt)) THEN IF(PRESENT(name_opt)) THEN
......
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