Commit 50924e6a authored by Robin Hilgers's avatar Robin Hilgers

Removed nflip compusage old inp fil file => Is now only a dummy variable.

parent 080510cf
......@@ -1357,18 +1357,21 @@ CONTAINS
flipSpin = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@flipSpin'))
atoms%flipSpinPhi(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@flipSpin'))
atoms%flipSpinTheta(i) = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@flipSpin'))
IF (flipSpin=.TRUE. .AND. noco%l_noco=.TRUE.) CALL juDFT_error("l_noco=T and flipSpin=T is meaningless. Flipspin is designed for the colinear case only.",calledby ="r_inpXML")
IF(input%lflip) THEN
IF (flipSpin=.TRUE. .AND. noco%l_noco=.TRUE.) CALL juDFT_error("l_noco=T and flipSpin=T is meaningless. Flipspin is designed for the colinear case only.",calledby ="r_inpXML")
IF (((flipSpin=.TRUE..AND.atoms%flipSpinTheta(i).NE.180.0).AND.atoms%flipSpinPhi(i).NE.0.0) .OR.((flipSpin=.TRUE..AND.atoms%flipSpinTheta(i).NE.0.0).AND.atoms%flipSpinPhi(i).NE.0) ) THEN
CALL juDFT_error("You entered an unvalid Spinflip combination. flipSpin=T and flipSpinTheta=/=180 or 0 respectivley flipSpinPhi(i)=/=0 is meaningless.",calledby ="r_inpXML")
END IF
IF (flipSpin=.TRUE.) THEN
atoms%flipSpinPhi(i)=0.0
atoms%flipSpinTheta(i)=180.0
END IF
IF (((flipSpin=.TRUE..AND.atoms%flipSpinTheta(i).NE.180.0).AND.atoms%flipSpinPhi(i).NE.0.0) .OR.((flipSpin=.TRUE..AND.atoms%flipSpinTheta(i).NE.0.0).AND.atoms%flipSpinPhi(i).NE.0) ) THEN
CALL juDFT_error("You entered an unvalid Spinflip combination. flipSpin=T and flipSpinTheta=/=180 or 0 respectivley flipSpinPhi(i)=/=0 is meaningless.",calledby ="r_inpXML")
END IF
IF (flipSpin=.TRUE.) THEN
atoms%flipSpinPhi(i)=0.0
atoms%flipSpinTheta(i)=180.0
END IF
END IF
! Attributes of mtSphere element of species
radius = evaluateFirstOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/mtSphere/@radius'))
......
......@@ -46,7 +46,7 @@
CHARACTER(len=12),INTENT(OUT):: relcor
REAL,INTENT(IN),OPTIONAL :: dtild_opt
CHARACTER(len=8),INTENT(IN),OPTIONAL:: name_opt(10)
CHARACTER(len=8) :: name(10)
......@@ -75,6 +75,7 @@
INTEGER :: ierr, intDummy
! ..
!... Local Arrays
INTEGER :: nflip(atoms%ntype)
CHARACTER :: helpchar(atoms%ntype)
CHARACTER(len= 4) :: chntype
CHARACTER(len= 41) :: chform
......@@ -584,14 +585,14 @@
chform = '(6x,l1,'//chntype//'i3 )'
! chform = '(6x,l1,23i3 )'
READ (UNIT=5,FMT=chform,END=99,ERR=99)&
& input%lflip, (atoms%nflip(i),i=1,atoms%ntype)
& input%lflip, (nflip(i),i=1,atoms%ntype) !atoms%nflip not supported in old inp file anymore =>Dummy variable
!-
chform = '("swsp=",l1,'//chntype//'f6.2)'
! chform = '("swsp=",l1,23f6.2)'
WRITE (6,FMT=chform) input%swsp, (atoms%bmu(i),i=1,atoms%ntype)
chform = '("lflip=",l1,'//chntype//'i3 )'
! chform = '("lflip=",l1,23i3 )'
WRITE (6,FMT=chform) input%lflip, (atoms%nflip(i),i=1,atoms%ntype)
WRITE (6,FMT=chform) input%lflip, (nflip(i),i=1,atoms%ntype)!atoms%nflip not supported in old inp file anymore =>Dummy variable
!-roa
!+stm
READ (UNIT=5,FMT=8075,END=99,ERR=99)&
......
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