Commit 61d7442f authored by Daniel Wortmann's avatar Daniel Wortmann

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

parents 81a9df5d 1ff3d30a
......@@ -90,7 +90,11 @@
ALLOCATE( qal(qdim,dimension%neigd,kpts%nkpt),&
& qval(vacuum%nstars*vacuum%layers*vacuum%nvac,dimension%neigd,kpts%nkpt),&
& qlay(dimension%neigd,vacuum%layerd,2),qstars(vacuum%nstars,dimension%neigd,vacuum%layerd,2))
IF (l_mcd) ALLOCATE( mcd(3*atoms%ntype*ncored,dimension%neigd,kpts%nkpt) )
IF (l_mcd) THEN
ALLOCATE( mcd(3*atoms%ntype*ncored,dimension%neigd,kpts%nkpt) )
ELSE
ALLOCATE(mcd(0,0,0))
ENDIF
!
! scale energies
sigma = banddos%sig_dos*factor
......
......@@ -42,8 +42,8 @@ CONTAINS
!-odim
!+odim
LOGICAL, INTENT(IN) :: l_real
REAL, INTENT (INOUT) :: aa_r(:)!(matsize)
COMPLEX, INTENT (INOUT) :: aa_c(:)
REAL, ALLOCATABLE, INTENT (INOUT) :: aa_r(:)!(matsize)
COMPLEX,ALLOCATABLE, INTENT (INOUT) :: aa_c(:)
COMPLEX,PARAMETER :: one=CMPLX(1.0,0.0),zero=CMPLX(0.0,0.0)
! ..
......
......@@ -25,7 +25,7 @@ CONTAINS
LOGICAL,INTENT(IN),OPTIONAL:: l_socfirst
COMPLEX,INTENT(IN),OPTIONAL:: isigma(:,:,:)
REAL,INTENT(IN),OPTIONAL :: cross_k(:,:)
REAL,INTENT(IN),OPTIONAL,ALLOCATABLE :: cross_k(:,:)
COMPLEX,INTENT(OUT),OPTIONAL:: chj(:,:,:,:)
COMPLEX,INTENT(OUT),OPTIONAL :: isigma_x(:,:),isigma_y(:,:),isigma_z(:,:)
COMPLEX,INTENT(OUT),OPTIONAL :: chi11so(:,:),chi21so(:,:),chi22so(:,:)
......
......@@ -523,6 +523,7 @@
LOGICAL :: ctail
INTEGER :: coretail_lmax
INTEGER :: itmax
REAL :: minDistance
INTEGER :: maxiter
INTEGER :: imix
INTEGER :: gw
......
......@@ -152,7 +152,7 @@
input%pallst = .false. ; obsolete%lwb = .false. ; vacuum%starcoeff = .false.
input%strho = .false. ; input%l_f = .false. ; atoms%l_geo(:) = .true.
noco%l_noco = noco%l_ss ; jij%l_J = .false. ; noco%soc_opt(:) = .false. ; input%jspins = 1
input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05
input%itmax = 9 ; input%maxiter = 99 ; input%imix = 7 ; input%alpha = 0.05 ; input%minDistance = 0.0
input%spinf = 2.0 ; obsolete%lepr = 0 ; input%coretail_lmax = 0
sliceplot%kk = 0 ; sliceplot%nnne = 0 ; vacuum%nstars = 0 ; vacuum%nstm = 0
input%isec1 = 99 ; nu = 5 ; vacuum%layerd = 1 ; iofile = 6
......
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! Copyright (c) 2017 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
......
......@@ -349,6 +349,7 @@ SUBROUTINE r_inpXML(&
! Read SCF loop parametrization
input%itmax = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@itmax'))
input%minDistance = evaluateFirstOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@minDistance'))
input%maxiter = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@maxIterBroyd'))
valueString = TRIM(ADJUSTL(xmlGetAttributeValue('/fleurInput/calculationSetup/scfLoop/@imix')))
......
......@@ -179,7 +179,7 @@ SUBROUTINE w_inpXML(&
WRITE (fileNum,110) input%rkmax,stars%gmax,xcpot%gmaxxc,input%gw_neigd
! <scfLoop itmax="9" maxIterBroyd="99" imix="Anderson" alpha="0.05" spinf="2.00"/>
120 FORMAT(' <scfLoop itmax="',i0,'" maxIterBroyd="',i0,'" imix="',a,'" alpha="',f0.8,'" spinf="',f0.8,'"/>')
120 FORMAT(' <scfLoop itmax="',i0,'" minDistance="',f0.8,'" maxIterBroyd="',i0,'" imix="',a,'" alpha="',f0.8,'" spinf="',f0.8,'"/>')
SELECT CASE (input%imix)
CASE (1)
mixingScheme='straight'
......@@ -192,7 +192,7 @@ SUBROUTINE w_inpXML(&
CASE DEFAULT
mixingScheme='errorUnknownMixing'
END SELECT
WRITE (fileNum,120) input%itmax,input%maxiter,TRIM(mixingScheme),input%alpha,input%spinf
WRITE (fileNum,120) input%itmax,input%minDistance,input%maxiter,TRIM(mixingScheme),input%alpha,input%spinf
! <coreElectrons ctail="T" frcor="F" kcrel="0"/>
130 FORMAT(' <coreElectrons ctail="',l1,'" frcor="',l1,'" kcrel="',i0,'" coretail_lmax="',i0,'"/>')
......
......@@ -51,8 +51,8 @@ CONTAINS
COMPLEX,INTENT(IN):: vs_mmp(-lmaxb:lmaxb,-lmaxb:lmaxb,atoms%n_u,input%jspins)
LOGICAL, INTENT(IN) :: l_real
REAL, OPTIONAL,INTENT (INOUT) :: aa_r(:)!(matsize)
COMPLEX, OPTIONAL,INTENT (INOUT) :: aa_c(:)!(matsize)
REAL, OPTIONAL,INTENT (INOUT),ALLOCATABLE :: aa_r(:)!(matsize)
COMPLEX, OPTIONAL,INTENT (INOUT),ALLOCATABLE :: aa_c(:)!(matsize)
! ..
! .. Local Scalars ..
......
......@@ -100,6 +100,7 @@
ENDIF
input%l_inpXML = .FALSE.
input%minDistance = 0.0
kpts%ntet = 1
kpts%numSpecialPoints = 1
INQUIRE (file='inp.xml',exist=input%l_inpXML)
......
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