Commit 8d0ef065 authored by Daniel Wortmann's avatar Daniel Wortmann

Some cleanup and documentation added

parent a395b56f
...@@ -142,7 +142,7 @@ ...@@ -142,7 +142,7 @@
input%vchk = .false. ; input%cdinf = .false. input%vchk = .false. ; input%cdinf = .false.
input%l_bmt= .false. ; input%eonly = .false. input%l_bmt= .false. ; input%eonly = .false.
input%gauss= .false. ; input%tria = .false. input%gauss= .false. ; input%tria = .false.
sliceplot%slice= .false. ; obsolete%disp = .false. ; input%swsp = .false. sliceplot%slice= .false. ; input%swsp = .false.
input%lflip= .false. ; banddos%vacdos= .false. ; input%integ = .false. input%lflip= .false. ; banddos%vacdos= .false. ; input%integ = .false.
sliceplot%iplot= .false. ; input%score = .false. ; sliceplot%plpot = .false. sliceplot%iplot= .false. ; input%score = .false. ; sliceplot%plpot = .false.
input%pallst = .false. ; obsolete%lwb = .false. ; vacuum%starcoeff = .false. input%pallst = .false. ; obsolete%lwb = .false. ; vacuum%starcoeff = .false.
......
...@@ -1710,7 +1710,6 @@ SUBROUTINE r_inpXML(& ...@@ -1710,7 +1710,6 @@ SUBROUTINE r_inpXML(&
input%vchk = .FALSE. input%vchk = .FALSE.
input%cdinf = .FALSE. input%cdinf = .FALSE.
obsolete%disp = .FALSE.
sliceplot%iplot = .FALSE. sliceplot%iplot = .FALSE.
input%score = .FALSE. input%score = .FALSE.
...@@ -1740,7 +1739,7 @@ SUBROUTINE r_inpXML(& ...@@ -1740,7 +1739,7 @@ SUBROUTINE r_inpXML(&
IF (numberNodes.EQ.1) THEN IF (numberNodes.EQ.1) THEN
input%vchk = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@vchk')) input%vchk = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@vchk'))
input%cdinf = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@cdinf')) input%cdinf = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@cdinf'))
obsolete%disp = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@disp'))
END IF END IF
! Read in optional plotting parameters ! Read in optional plotting parameters
......
...@@ -547,12 +547,13 @@ ...@@ -547,12 +547,13 @@
!!$ ENDIF !!$ ENDIF
READ (UNIT=5,FMT=8050,END=99,ERR=99)& READ (UNIT=5,FMT=8050,END=99,ERR=99)&
& input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel & input%frcor,sliceplot%slice,input%ctail
input%coretail_lmax=99 input%coretail_lmax=99
input%kcrel=.false.
BACKSPACE(5) BACKSPACE(5)
READ (UNIT=5,fmt='(A)') line READ (UNIT=5,fmt='(A)') line
input%l_bmt= ( line(52:56)=='bmt=T' ).or.( line(52:56)=='bmt=t' ) input%l_bmt= ( line(52:56)=='bmt=T' ).or.( line(52:56)=='bmt=t' )
WRITE (6,9170) input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel WRITE (6,9170) input%frcor,sliceplot%slice,input%ctail
8050 FORMAT (6x,l1,7x,l1,7x,l1,6x,l1,7x,i1,5x,l1,5x,l1) 8050 FORMAT (6x,l1,7x,l1,7x,l1,6x,l1,7x,i1,5x,l1,5x,l1)
! check if itmax consists of 2 or 3 digits ! check if itmax consists of 2 or 3 digits
...@@ -895,9 +896,8 @@ ...@@ -895,9 +896,8 @@
WRITE (5,fmt='(f10.5,1x,A)') input%rkmax, '=kmax' WRITE (5,fmt='(f10.5,1x,A)') input%rkmax, '=kmax'
WRITE (5,9160) input%gauss,input%delgau,input%tria WRITE (5,9160) input%gauss,input%delgau,input%tria
9160 FORMAT ('gauss=',l1,f10.5,'tria=',l1) 9160 FORMAT ('gauss=',l1,f10.5,'tria=',l1)
WRITE (5,9170) input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel WRITE (5,9170) input%frcor,sliceplot%slice,input%ctail
9170 FORMAT ('frcor=',l1,',slice=',l1,',ctail=',l1,',disp=',& 9170 FORMAT ('frcor=',l1,',slice=',l1,',ctail=',l1)
& l1,',kcrel=',i1,',u2f=',l1,',f2u=',l1,',bmt=',l1)
WRITE (5,9180) input%itmax,input%maxiter,input%imix,input%alpha,input%spinf WRITE (5,9180) input%itmax,input%maxiter,input%imix,input%alpha,input%spinf
9180 FORMAT ('itmax=',i3,',maxiter=',i3,',imix=',i2,',alpha=',& 9180 FORMAT ('itmax=',i3,',maxiter=',i3,',imix=',i2,',alpha=',&
& f6.2,',spinf=',f6.2) & f6.2,',spinf=',f6.2)
......
...@@ -629,8 +629,8 @@ SUBROUTINE w_inpXML(& ...@@ -629,8 +629,8 @@ SUBROUTINE w_inpXML(&
WRITE (fileNum,368) banddos%dos,band,banddos%vacdos,sliceplot%slice WRITE (fileNum,368) banddos%dos,band,banddos%vacdos,sliceplot%slice
! <checks vchk="F" cdinf="F" disp="F"/> ! <checks vchk="F" cdinf="F" disp="F"/>
370 FORMAT(' <checks vchk="',l1,'" cdinf="',l1,'" disp="',l1,'"/>') 370 FORMAT(' <checks vchk="',l1,'" cdinf="',l1,'"/>')
WRITE (fileNum,370) input%vchk,input%cdinf,obsolete%disp WRITE (fileNum,370) input%vchk,input%cdinf
! <densityOfStates ndir="0" minEnergy="-0.50000" maxEnergy="0.50000" sigma="0.01500"/> ! <densityOfStates ndir="0" minEnergy="-0.50000" maxEnergy="0.50000" sigma="0.01500"/>
380 FORMAT(' <densityOfStates ndir="',i0,'" minEnergy="',f0.8,'" maxEnergy="',f0.8,'" sigma="',f0.8,'"/>') 380 FORMAT(' <densityOfStates ndir="',i0,'" minEnergy="',f0.8,'" maxEnergy="',f0.8,'" sigma="',f0.8,'"/>')
......
...@@ -103,7 +103,7 @@ CONTAINS ...@@ -103,7 +103,7 @@ CONTAINS
! .. Local Scalars .. ! .. Local Scalars ..
INTEGER:: eig_id, archiveType INTEGER:: eig_id, archiveType
INTEGER:: n,it,ithf INTEGER:: n,it,ithf
LOGICAL:: reap,l_opti,l_cont,l_qfix, l_wann_inp LOGICAL:: l_opti,l_cont,l_qfix, l_wann_inp
REAL :: fermiEnergyTemp, fix REAL :: fermiEnergyTemp, fix
#ifdef CPP_MPI #ifdef CPP_MPI
INCLUDE 'mpif.h' INCLUDE 'mpif.h'
...@@ -192,7 +192,6 @@ CONTAINS ...@@ -192,7 +192,6 @@ CONTAINS
! ----> potential generator ! ----> potential generator
! !
reap=.NOT.obsolete%disp
input%total = .TRUE. input%total = .TRUE.
ENDIF !mpi%irank.eq.0 ENDIF !mpi%irank.eq.0
#ifdef CPP_MPI #ifdef CPP_MPI
......
...@@ -6,17 +6,18 @@ ...@@ -6,17 +6,18 @@
MODULE m_vgen MODULE m_vgen
USE m_juDFT USE m_juDFT
CONTAINS CONTAINS
!> FLAPW potential generator
!! The full potential is generated by the following main steps:
!! * generation of Coulomb potential
!! * copy of VCoul to both spins
!! * generation of XC potential
!! In addition, the rotation of the density in the noco case and some scaling is done
!! In results we store:
!! TE_VCOUL : charge density-coulomb potential integral
!! TE_VEFF: charge density-effective potential integral
!! TE_EXC : charge density-ex-corr.energy density integral
SUBROUTINE vgen(hybrid,field,input,xcpot,DIMENSION, atoms,sphhar,stars,& SUBROUTINE vgen(hybrid,field,input,xcpot,DIMENSION, atoms,sphhar,stars,&
vacuum,sym,obsolete,cell,oneD,sliceplot,mpi, results,noco,den,vTot,vx,vCoul) vacuum,sym,obsolete,cell,oneD,sliceplot,mpi, results,noco,den,vTot,vx,vCoul)
! ***********************************************************
! FLAPW potential generator *
! ***********************************************************
! calculates the density-potential integrals needed for the
! total energy
! TE_VCOUL : charge density-coulomb potential integral
! TE_VEFF: charge density-effective potential integral
! TE_EXC : charge density-ex-corr.energy density integral
! ***********************************************************
USE m_rotate_int_den_to_local USE m_rotate_int_den_to_local
USE m_bfield USE m_bfield
USE m_vgen_coulomb USE m_vgen_coulomb
......
...@@ -444,7 +444,6 @@ MODULE m_types_setup ...@@ -444,7 +444,6 @@ MODULE m_types_setup
TYPE t_obsolete TYPE t_obsolete
INTEGER:: lepr !floating energy parameters... INTEGER:: lepr !floating energy parameters...
LOGICAL:: disp !remove ->potmix
INTEGER:: ndvgrd !remove INTEGER:: ndvgrd !remove
REAL :: chng !remove REAL :: chng !remove
LOGICAL :: lwb !remove LOGICAL :: lwb !remove
......
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