cored.F90 8.08 KB
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MODULE m_cored
CONTAINS
  SUBROUTINE cored(&
       &                 input,jspin,atoms,&
       &                 rho,DIMENSION,&
       &                 sphhar,&
       &                 vr,&
       &                 qint,rhc,seig)

    !     *******************************************************
    !     *****   set up the core densities for compounds.  *****
    !     *****                      d.d.koelling           *****
    !     *******************************************************
    USE m_juDFT
    USE m_intgr, ONLY : intgr3,intgr0,intgr1
    USE m_constants, ONLY : c_light,sfp_const
    USE m_setcor
    USE m_differ
    USE m_types
    IMPLICIT NONE
    TYPE(t_dimension),INTENT(IN)   :: DIMENSION
    TYPE(t_input),INTENT(IN)       :: input
    TYPE(t_sphhar),INTENT(IN)      :: sphhar
    TYPE(t_atoms),INTENT(IN)       :: atoms
    !
    !     .. Scalar Arguments ..
    INTEGER, INTENT (IN) :: jspin   
    REAL,    INTENT (OUT) :: seig
    !     ..
    !     .. Array Arguments ..
    REAL   , INTENT (IN) :: vr(atoms%jmtd,atoms%ntypd)
    REAL,    INTENT (INOUT) :: rho(atoms%jmtd,0:sphhar%nlhd,atoms%ntypd,DIMENSION%jspd)
    REAL,    INTENT (OUT) :: rhc(DIMENSION%msh,atoms%ntypd),qint(atoms%ntypd,DIMENSION%jspd)
    !     ..
    !     .. Local Scalars ..
    REAL e,fj,fl,fn,q,rad,rhos,rhs,sea,sume,t2,tec 
    REAL d,dxx,rn,rnot,z,t1,rr,r,lambd,c,bmu,weight
    INTEGER i,j,jatom,jm,korb,n,ncmsh,nm,nm1,nst ,l,ierr
    !     ..
    !     .. Local Arrays ..
    REAL rhcs(DIMENSION%msh),rhoc(DIMENSION%msh),rhoss(DIMENSION%msh),vrd(DIMENSION%msh),f(0:3)
    REAL occ(DIMENSION%nstd),a(DIMENSION%msh),b(DIMENSION%msh),ain(DIMENSION%msh),ahelp(DIMENSION%msh)
    REAL occ_h(DIMENSION%nstd,2)
    INTEGER kappa(DIMENSION%nstd),nprnc(DIMENSION%nstd)
    !     ..
    c = c_light(1.0)
    seig = 0.
    IF (jspin.EQ.1) THEN
       OPEN (17,file='cdnc',form='unformatted',status='unknown')
    ENDIF
    !
    IF (input%frcor) THEN
       IF (jspin.EQ.1) REWIND 17
       DO  n = 1,atoms%ntype
          jm = atoms%jri(n)
          rnot = atoms%rmsh(1,n) ; dxx = atoms%dx(n)
          ncmsh = NINT( LOG( (atoms%rmt(n)+10.0)/rnot ) / dxx + 1 )
          ncmsh = MIN( ncmsh, DIMENSION%msh )
          !     --->    read in core density
          READ (17) (rhc(i,n),i=1,ncmsh)
          !     --->    update spherical charge density
          DO  i = 1,atoms%jri(n)
             rhoc(i) = rhc(i,n)
             rho(i,0,n,jspin) = rho(i,0,n,jspin) + rhoc(i)/sfp_const
          ENDDO
          !     --->    read in kinetic enrgy of the core
          READ (17) tec
          !     ---> for total energy calculations, determine the sum of the
          !     ---> eigenvalues by requiring that the core kinetic energy
          !     ---> remains constant.
          DO  i = 1,atoms%jri(n)
             rhoc(i) = rhoc(i)*vr(i,n)/atoms%rmsh(i,n)
          ENDDO
          nm = atoms%jri(n)
          CALL intgr3(rhoc,atoms%rmsh(1,n),atoms%dx(n),nm,rhos)
          sea = tec + rhos
          WRITE (16,FMT=8030) n,jspin,tec,sea
          WRITE (6,FMT=8030) n,jspin,tec,sea
          seig = seig + atoms%neq(n)*sea
       ENDDO
       !     --->    read in qint
       READ (17) (qint(n,jspin),n=1,atoms%ntype)
       RETURN
    END IF

    !#ifdef CPP_CORE
    !      IF (jspin.EQ.1) THEN
    !        OPEN (45,file='slaterf',form='formatted',status='unknown')
    !      ENDIF
    !#endif
    !     ---> set up densities
    DO  jatom = 1,atoms%ntype
       sume = 0.
       z = atoms%zatom(jatom)
       !         rn = rmt(jatom)
       dxx = atoms%dx(jatom)
       bmu = 0.0
98
       CALL setcor(jatom,DIMENSION%jspd,atoms,input,bmu,nst,kappa,nprnc,occ_h)
99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236
       IF ((bmu > 99.)) THEN
          occ(1:nst) = input%jspins *  occ_h(1:nst,jspin)
       ELSE
          occ(1:nst) = occ_h(1:nst,1)
       ENDIF
       rnot = atoms%rmsh(1,jatom)
       d = EXP(atoms%dx(jatom))
       ncmsh = NINT( LOG( (atoms%rmt(jatom)+10.0)/rnot ) / dxx + 1 )
       ncmsh = MIN( ncmsh, DIMENSION%msh )
       rn = rnot* (d** (ncmsh-1))
       WRITE (6,FMT=8000) z,rnot,dxx,atoms%jri(jatom)
       WRITE (16,FMT=8000) z,rnot,dxx,atoms%jri(jatom)
       DO  j = 1,atoms%jri(jatom)
          rhoss(j) = 0.
          vrd(j) = vr(j,jatom)
       ENDDO
       !
#ifdef CPP_CORE
       !--->    linear extension of the potential with slope t1 / a.u.
       t1=0.125
       t1 = MAX( (vrd(atoms%jri(jatom)) - vrd(atoms%jri(jatom)-1)*d)*&
            d / (atoms%rmt(jatom)**2 * (d-1) ) , t1)
       t2=vrd(atoms%jri(jatom))/atoms%rmt(jatom)-atoms%rmt(jatom)*t1
       rr = atoms%rmt(jatom)
#else
       t2 = vrd(atoms%jri(jatom)) / ( atoms%jri(jatom) - ncmsh )
#endif
       IF ( atoms%jri(jatom) .LT. ncmsh) THEN
          DO  i = atoms%jri(jatom) + 1,ncmsh
             rhoss(i) = 0.
#ifdef CPP_CORE
             rr = d*rr
             vrd(i) = rr*( t2 + rr*t1 )
             !               vrd(i) = 2*vrd(jri(jatom)) - rr*( t2 + rr*t1 )
#else
             vrd(i) = vrd(atoms%jri(jatom)) + t2* (i-atoms%jri(jatom))
#endif
             !
          ENDDO
       END IF

       !#ifndef CPP_CORE
       nst = atoms%ncst(jatom)        ! for lda+U
       !#endif
       IF (input%gw.EQ.1 .OR. input%gw.EQ.3)&
            &                      WRITE(15) nst,atoms%rmsh(1:atoms%jri(jatom),jatom)

       DO  korb = 1,nst
          !#ifndef CPP_CORE
          IF (occ(korb).EQ.0) CYCLE
          !#endif
          fn = nprnc(korb)
          fj = iabs(kappa(korb)) - .5e0
          weight = 2*fj + 1.e0
          IF (bmu > 99.) weight = occ(korb)
          fl = fj + (.5e0)*isign(1,kappa(korb))
          e = -2* (z/ (fn+fl))**2
          CALL differ(fn,fl,fj,c,z,dxx,rnot,rn,d,ncmsh,vrd, e, a,b,ierr)
          WRITE (6,FMT=8010) fn,fl,fj,e,weight
          WRITE (16,FMT=8010) fn,fl,fj,e,weight
          IF (ierr/=0)  CALL juDFT_error("error in core-level routine" ,calledby ="cored")
          IF (input%gw.EQ.1 .OR. input%gw.EQ.3) WRITE (15) NINT(fl),weight,e,&
               a(1:atoms%jri(jatom)),b(1:atoms%jri(jatom))

          sume = sume + weight*e/input%jspins
          DO j = 1,ncmsh
             rhcs(j) = weight* (a(j)**2+b(j)**2)
             rhoss(j) = rhoss(j) + rhcs(j)
          ENDDO
          !#ifdef CPP_CORE
          !            ENDIF
          !#endif
       ENDDO

       !     ---->update spherical charge density rho with the core density.
       !     ---->for spin-polarized (jspins=2), take only half the density
       nm = atoms%jri(jatom)
       DO  j = 1,nm
          rhoc(j) = rhoss(j)/input%jspins
          rho(j,0,jatom,jspin) = rho(j,0,jatom,jspin) + rhoc(j)/sfp_const
       ENDDO

       rhc(1:ncmsh,jatom)   = rhoss(1:ncmsh) / input%jspins
       rhc(ncmsh+1:DIMENSION%msh,jatom) = 0.0

       seig = seig + atoms%neq(jatom)*sume
       !         WRITE (17) (rhoc(i),i=1,nm)
       WRITE (17) (rhc(i,jatom),i=1,ncmsh)
       DO  i = 1,nm
          rhoc(i) = rhoc(i)*vr(i,jatom)/atoms%rmsh(i,jatom)
       ENDDO
       CALL intgr3(rhoc,atoms%rmsh(1,jatom),atoms%dx(jatom),nm,rhs)
       tec = sume - rhs
       WRITE (6,FMT=8030) jatom,jspin,tec,sume
       WRITE (16,FMT=8030) jatom,jspin,tec,sume
       WRITE (17) tec

       !     ---> simpson integration
       rad = atoms%rmt(jatom)
       q = rad*rhoss(nm)/2.
       DO  nm1 = nm + 1,ncmsh - 1,2
          rad = d*rad
          q = q + 2*rad*rhoss(nm1)
          rad = d*rad
          q = q + rad*rhoss(nm1+1)
       ENDDO
       q = 2*q*dxx/3
       !+sb
       WRITE (6,FMT=8020) q/input%jspins
       WRITE (16,FMT=8020) q/input%jspins
       !-sb
       qint(jatom,jspin) = q*atoms%neq(jatom)

    ENDDO

#ifdef CPP_CORE
    IF (jspin.EQ.input%jspins) THEN
       CLOSE (45)
    ENDIF
#endif

    !      qint=0.
    WRITE (17) (qint(n,jspin),n=1,atoms%ntype)
    !
    IF (jspin.EQ.input%jspins) CLOSE (17)
    RETURN

8000 FORMAT (/,/,10x,'z=',f4.0,5x,'r(1)=',e14.6,5x,'dx=',f8.6,5x,&
         &       'm.t.index=',i4,/,15x,'n',4x,'l',5x,'j',4x,'energy',7x,&
         &       'weight')
8010 FORMAT (12x,2f5.0,f6.1,f10.4,f10.0)
8020 FORMAT (f20.8,'  electrons lost from core.')
8030 FORMAT (10x,'atom type',i3,'  (spin',i2,') ',/,10x,&
         &       'kinetic energy=',e20.12,5x,'sum of the eigenvalues=',&
         &       e20.12)
  END subroutine cored
END MODULE m_cored