!-------------------------------------------------------------------------------
!> Summary: Calculates core charge
!> Author:
!> Category: KKRimp, core-electrons
!> Deprecated: False
!>
!> Subroutine for core states
!>
!> lmxc = lmaxcore = (0,1,2,...), .e.g,
!> argon core : lmxc = 1
!> krypton core : lmxc = 2
!> kfg = configuration of core, e.g.,
!> argon core: 3300=3s,3p,0d
!> krypton core: 4430=4s,4p,3d
!> xenon core: 5540=5s,5p,4d
!-------------------------------------------------------------------------------
SUBROUTINE COREL(NSRA,IPR,IP,RHOC,V,ECORE,LCORE,NCORE,DRDI,Z,QC,
+ A,B,IS,NSPIN,NR,RMAX,IRMD)
C .. Parameters ..
INTEGER NITMAX,IRNUMX
PARAMETER (NITMAX=40,IRNUMX=10)
DOUBLE PRECISION ZERO
PARAMETER (ZERO=0.0D0)
C ..
C .. Scalar Arguments ..
DOUBLE PRECISION A,B,QC,RMAX,Z
INTEGER IP,IPR,IRMD,IS,NCORE,NR,NSPIN,NSRA
C ..
C .. Array Arguments ..
DOUBLE PRECISION DRDI(*),ECORE(*),RHOC(*),V(*)
INTEGER LCORE(*)
C ..
C .. Local Scalars ..
DOUBLE PRECISION E,E1,E2,EDIFF,EI,SLOPE,SUM,TOL,VALUE,WGT
INTEGER IC,IN,INUC,IR,L,LMP1,LMXC,LP1,NC,NMAX,NN,NRE
LOGICAL VLNC
C ..
C .. Local Arrays ..
DOUBLE PRECISION F(IRMD),G(IRMD),RHO(IRMD)
INTEGER KFG(4)
CHARACTER*4 SPN(2),TEXT(5)
C ..
C .. External Subroutines ..
EXTERNAL INTCOR,SIMP3
C ..
C .. Intrinsic Functions ..
INTRINSIC DBLE,REAL
C ..
C .. Save statement ..
SAVE SPN,TEXT
C ..
C .. Data statements ..
DATA SPN,TEXT/'down','up ','s ','p ','d ','f ','g '/
C ..
VLNC = .false.
VALUE = 1.D-8
SLOPE = -1.D-8
E2 = 50.0D0
c
DO 10 IC = 1,4
KFG(IC) = 0
10 CONTINUE
DO 20 IC = 1,NCORE
IF (LCORE(IC).EQ.0) KFG(1) = KFG(1) + 1
IF (LCORE(IC).EQ.1) KFG(2) = KFG(2) + 1
IF (LCORE(IC).EQ.2) KFG(3) = KFG(3) + 1
IF (LCORE(IC).EQ.3) KFG(4) = KFG(4) + 1
20 CONTINUE
IF (KFG(2).NE.0) KFG(2) = KFG(2) + 1
IF (KFG(3).NE.0) KFG(3) = KFG(3) + 2
IF (KFG(4).NE.0) KFG(4) = KFG(4) + 3
LMXC = 0
IF (KFG(2).NE.0) LMXC = 1
IF (KFG(3).NE.0) LMXC = 2
IF (KFG(4).NE.0) LMXC = 3
c
TOL = 1.0D-12* (Z*Z+1.D0)
LMP1 = LMXC + 1
NC = 0
INUC = -IRNUMX
c
DO 30 IR = 1,IRMD
RHOC(IR) = ZERO
RHO(IR) = ZERO
30 CONTINUE
c
DO 70 LP1 = 1,LMP1
L = LP1 - 1
E1 = (-5.D0- ((Z+1.D0)/DBLE(LP1))**2)*1.5D0 - 50.D0
NMAX = KFG(LP1)
IF (NMAX.NE.0) THEN
DO 60 IN = LP1,NMAX
NN = IN - LP1
NC = NC + 1
INUC = INUC + IRNUMX
E = ECORE(NC)
EI = ECORE(NC)
IF (IPR.NE.0) WRITE (6,FMT=9000) IN,TEXT(LP1),NN,SPN(IS),
+ IP,E
CALL INTCOR(E1,E2,RHO,G,F,V,VALUE,SLOPE,L,NN,E,SUM,NRE,
+ VLNC,A,B,Z,RMAX,NR,TOL,IRMD,IPR,NITMAX,NSRA)
EDIFF = E - EI
ECORE(NC) = E
WGT = REAL(L+L+1)/SUM*2.D0/REAL(NSPIN)
IF (IPR.NE.0) WRITE (6,FMT=9010) EI,EDIFF,E
40 CONTINUE
c
c---> sum up contributions to total core charge
c
DO 50 IR = 2,NRE
RHOC(IR) = RHOC(IR) + RHO(IR)*WGT
RHO(IR) = ZERO
50 CONTINUE
60 CONTINUE
END IF
70 CONTINUE
IF (NC*IRNUMX.GT.150 .OR. IRNUMX.GT.10) STOP 'corel'
c
c---> integrate core density to get core charge
c
CALL SIMP3(RHOC,QC,1,NR,DRDI)
9000 FORMAT (1x,90 ('*'),/,' n = ',i1,' l = ',a4,' nnode = ',i1,
+ ' spin=',a4,i5,'th cell',' einput = ',1p,d16.8)
9010 FORMAT (1x,' einput =',1p,d16.8,' eout - ein =',1p,d16.8,
+ ' eoutput = ',1p,d16.8)
END
