Commit 08a8155d authored by Daniel Wortmann's avatar Daniel Wortmann

Added variable coretail_lmax to provide a max-value for l-expansion in

qpw_to_nmt. This variable should be added to xml-Schema!
parent 973f8ddf
......@@ -452,7 +452,7 @@
! components
!
ENDIF ! mpi%irank ==0
l_cutoff=maxval(atoms%lmax(:atoms%ntype))
l_cutoff=input%coretail_lmax
#ifdef CPP_MPI
IF ( mpi%isize > 1 ) CALL mpi_bc_st(mpi,stars,qpwc)
#endif
......
......@@ -122,16 +122,11 @@ CONTAINS
DO k = mpi%irank+2,stars%ng3,mpi%isize
cp = qpwc(k)*stars%nstr(k)
IF (.NOT.oneD%odi%d1) THEN
CALL phasy1(&
& atoms,stars,sym,&
& cell,k,&
& pylm)
CALL phasy1(atoms,stars,sym,cell,k,pylm)
ELSE
!-odim
CALL od_phasy(&
& atoms%ntype,stars%n3d,atoms%nat,atoms%lmaxd,atoms%ntype,atoms%neq,atoms%lmax,&
& atoms%taual,cell%bmat,stars%kv3,k,oneD%odi,oneD%ods,&
& pylm) !keep
CALL od_phasy(atoms%ntype,stars%n3d,atoms%nat,atoms%lmaxd,atoms%ntype,atoms%neq,atoms%lmax,&
atoms%taual,cell%bmat,stars%kv3,k,oneD%odi,oneD%ods,pylm) !keep
!+odim
END IF
!
......@@ -156,14 +151,11 @@ CONTAINS
DO jm = 1,sphhar%nmem(lh,nd)
m = sphhar%mlh(jm,lh,nd)
lm = l*(l+1) + m + 1
sm = sm + CONJG(sphhar%clnu(jm,lh,nd))&
& *pylm(lm,n)
sm = sm + CONJG(sphhar%clnu(jm,lh,nd)) *pylm(lm,n)
END DO
!$ if (.false.) THEN
rho(:,lh,n,jspin) = rho(:,lh,n,jspin)&
& + bsl_r(:,l) * REAL(sm)
rho(:,lh,n,jspin) = rho(:,lh,n,jspin)&
& - bsl_i(:,l) * AIMAG(sm)
rho(:,lh,n,jspin) = rho(:,lh,n,jspin) + bsl_r(:,l) * REAL(sm)
rho(:,lh,n,jspin) = rho(:,lh,n,jspin) - bsl_i(:,l) * AIMAG(sm)
!$ endif
!$ rho_tmp(:,lh,n)=rho_tmp(:,lh,n)+bsl_r(:,l)*real(sm)
!$ rho_tmp(:,lh,n)=rho_tmp(:,lh,n)-bsl_i(:,l)*aimag(sm)
......
......@@ -554,6 +554,7 @@
LOGICAL :: eonly
LOGICAL :: film
LOGICAL :: ctail
INTEGER :: coretail_lmax
INTEGER :: itmax
INTEGER :: maxiter
INTEGER :: imix
......@@ -621,7 +622,7 @@
END TYPE
TYPE t_obsolete
INTEGER:: lepr
INTEGER:: lepr !floating energy parameters...
LOGICAL:: disp
INTEGER:: ndvgrd
REAL :: chng
......
......@@ -370,6 +370,7 @@ SUBROUTINE r_inpXML(&
! Get parameters for core electrons
input%ctail = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@ctail'))
input%coretail_lmax = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@coretail_lmax'))
input%frcor = evaluateFirstBoolOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@frcor'))
input%kcrel = evaluateFirstIntOnly(xmlGetAttributeValue('/fleurInput/calculationSetup/coreElectrons/@kcrel'))
......
......@@ -588,6 +588,7 @@
obsolete%l_f2u=.false.
READ (UNIT=5,FMT=8050,END=99,ERR=99)&
& input%frcor,sliceplot%slice,input%ctail,obsolete%disp,input%kcrel,obsolete%l_u2f,obsolete%l_f2u
input%coretail_lmax=99
BACKSPACE(5)
READ (UNIT=5,fmt='(A)') line
input%l_bmt= ( line(52:56)=='bmt=T' ).or.( line(52:56)=='bmt=t' )
......
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