Commit 0526b698 authored by Daniel Wortmann's avatar Daniel Wortmann

Merge branch 'develop' of fleur-git:fleur into develop

parents f34f0261 1d263028
...@@ -453,7 +453,7 @@ CONTAINS ...@@ -453,7 +453,7 @@ CONTAINS
!---> set up lapw list !---> set up lapw list
! !
CALL timestart("Setup of LAPW") CALL timestart("Setup of LAPW")
lapw%rk = 0 ; lapw%k1 = 0 ; lapw%k2 = 0 ; lapw%k3 = 0 lapw%rk = 0 ; lapw%k1 = 0 ; lapw%k2 = 0 ; lapw%k3 = 0 ; lapw%nv = 0
CALL apws(DIMENSION,input,noco, kpts,nk,cell,l_zref, mpi%n_size,jsp, bkpt,lapw,matind,nred) CALL apws(DIMENSION,input,noco, kpts,nk,cell,l_zref, mpi%n_size,jsp, bkpt,lapw,matind,nred)
CALL timestop("Setup of LAPW") CALL timestop("Setup of LAPW")
......
...@@ -142,7 +142,7 @@ SUBROUTINE r_inpXML(& ...@@ -142,7 +142,7 @@ SUBROUTINE r_inpXML(&
REAL :: speciesXMLCoreOccs(2,29) REAL :: speciesXMLCoreOccs(2,29)
LOGICAL :: speciesXMLPrintCoreStates(29) LOGICAL :: speciesXMLPrintCoreStates(29)
INTEGER :: iType, iLO, iSpecies, lNumCount, nNumCount, iLLO, jsp, j, l INTEGER :: iType, iLO, iSpecies, lNumCount, nNumCount, iLLO, jsp, j, l, absSum
INTEGER :: numberNodes, nodeSum, numSpecies, n2spg, n1, n2, ikpt, iqpt INTEGER :: numberNodes, nodeSum, numSpecies, n2spg, n1, n2, ikpt, iqpt
INTEGER :: atomicNumber, coreStates, gridPoints, lmax, lnonsphr, lmaxAPW INTEGER :: atomicNumber, coreStates, gridPoints, lmax, lnonsphr, lmaxAPW
INTEGER :: latticeDef, symmetryDef, nop48, firstAtomOfType, errorStatus INTEGER :: latticeDef, symmetryDef, nop48, firstAtomOfType, errorStatus
...@@ -936,14 +936,27 @@ SUBROUTINE r_inpXML(& ...@@ -936,14 +936,27 @@ SUBROUTINE r_inpXML(&
END IF END IF
ALLOCATE(sym%tau(3,sym%nop)) ALLOCATE(sym%tau(3,sym%nop))
sym%invs = .FALSE.
sym%zrfs = .FALSE.
DO k = 1, sym%nop DO k = 1, sym%nop
absSum = 0
DO i = 1, 3 DO i = 1, 3
DO j = 1, 3 DO j = 1, 3
sym%mrot(j,i,k) = mrotTemp(j,i,k) sym%mrot(j,i,k) = mrotTemp(j,i,k)
absSum = absSum + ABS(sym%mrot(j,i,k))
END DO END DO
sym%tau(i,k) = tauTemp(i,k) sym%tau(i,k) = tauTemp(i,k)
END DO END DO
IF (absSum.EQ.3) THEN
IF (ALL(sym%tau(:,k).EQ.0.0)) THEN
IF ((sym%mrot(1,1,k).EQ.-1).AND.(sym%mrot(2,2,k).EQ.-1).AND.(sym%mrot(3,3,k).EQ.-1)) sym%invs = .TRUE.
IF ((sym%mrot(1,1,k).EQ.1).AND.(sym%mrot(2,2,k).EQ.1).AND.(sym%mrot(3,3,k).EQ.-1)) sym%zrfs = .TRUE.
END IF
END IF
END DO END DO
sym%invs2 = sym%invs.AND.sym%zrfs
END IF END IF
xPathA = '/fleurInput/cell/symmetryOperations' xPathA = '/fleurInput/cell/symmetryOperations'
...@@ -1187,10 +1200,10 @@ SUBROUTINE r_inpXML(& ...@@ -1187,10 +1200,10 @@ SUBROUTINE r_inpXML(&
CALL juDFT_error("Wrong name of XC-potential!", calledby="r_inpXML") CALL juDFT_error("Wrong name of XC-potential!", calledby="r_inpXML")
END IF END IF
xcpot%igrd = 0 xcpot%igrd = 0
obsolete%lwb=.FALSE.
IF (xcpot%icorr.GE.6) THEN IF (xcpot%icorr.GE.6) THEN
xcpot%igrd = 1 xcpot%igrd = 1
! Am I sure about the following 3 lines? They were included in a similar section in rw_inp ! Am I sure about the following 2 lines? They were included in a similar section in rw_inp
obsolete%lwb=.false.
obsolete%ndvgrd=6 obsolete%ndvgrd=6
obsolete%chng=-0.1e-11 obsolete%chng=-0.1e-11
END IF END IF
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment