Line data    Source code

       1              : MODULE m_mkgl0
       2              : !      ------------------------------------------------------------------
       3              : !      make quantities for vxcallg. for paramag. case
       4              : !        dens,drr,ddrr are charge density and its gradient for nonmag.
       5              : !        one spin.
       6              : 
       7              : !      agr: abs(grad(ro)), g2r: laplacian(ro),
       8              : !      gggr: grad(ro)*grad(agr),
       9              : !      grgru,d: grad(ro)*grad(rou),for rod., gzgr: grad(zeta)*grad(ro).
      10              : !      ------------------------------------------------------------------
      11              : CONTAINS
      12         1150 :    SUBROUTINE mkgl0(jspins,rad, densi,drri,ddrri, grad)
      13              : 
      14              :       USE m_types
      15              :       IMPLICIT NONE
      16              : 
      17              :       INTEGER, INTENT (IN) :: jspins
      18              :       REAL,    INTENT (IN) :: rad(:),densi(:,:)
      19              :       REAL,    INTENT (IN) :: drri(:,:),ddrri(:,:)
      20              :       TYPE(t_gradients)::grad
      21              : 
      22              :       REAL dagrr,dagrru,ddrr,ddrrd,ddrru,drr,drrd,drru,dzdr,ro,rod,rou,rv,spnf
      23              :       INTEGER i
      24              : !     ------------------------------------------------------------------
      25              : 
      26         1150 :       spnf = 1./(3-jspins)
      27         1150 :       IF (allocated(grad%sigma)) THEN
      28        16825 :          DO i=1,size(rad)
      29        16800 :             grad%sigma(1,i)=spnf * drri(i,1)*spnf * drri(i,1)
      30        16825 :             IF (jspins>1) THEN
      31        16800 :                grad%sigma(2,i)=spnf * drri(i,1)*spnf * drri(i,2)
      32        16800 :                grad%sigma(3,i)=spnf * drri(i,2)*spnf * drri(i,2)
      33              :             ENDIF
      34              :          ENDDO
      35           25 :          RETURN
      36              :       ENDIF
      37       936860 :       DO i = 1,size(rad)
      38              : 
      39       935735 :          rv = rad(i)
      40       935735 :          ro =  spnf * (densi(i,1) + densi(i,jspins))
      41       935735 :          rou = spnf * densi(i,1)
      42       935735 :          rod = spnf * densi(i,jspins)
      43              : 
      44       935735 :          drr =   spnf * (drri(i,1) + drri(i,jspins))
      45       935735 :          drru =  spnf * drri(i,1)
      46       935735 :          drrd =  spnf * drri(i,jspins)
      47       935735 :          ddrr =  spnf * (ddrri(i,1) + ddrri(i,jspins))
      48       935735 :          ddrru = spnf * ddrri(i,1)
      49       935735 :          ddrrd = spnf * ddrri(i,jspins)
      50              : 
      51       935735 :          grad%agrt(i) = abs(drr)
      52       935735 :          grad%agru(i) = abs(drru)
      53       935735 :          grad%agrd(i) = grad%agru(i)
      54              : 
      55       935735 :          dagrr = drr*ddrr/grad%agrt(i)
      56       935735 :          dagrru = drru*ddrru/grad%agru(i)
      57              : 
      58       935735 :          grad%gggrt(i) = drr*dagrr
      59       935735 :          grad%gggru(i) = drru*dagrru
      60       935735 :          grad%gggrd(i) = grad%gggru(i)
      61              : 
      62       935735 :          dzdr = ((drru-drrd)*ro- (rou-rod)*drr)/ro**2
      63              : 
      64       935735 :          grad%gzgr(i) = dzdr*drr
      65              : 
      66       935735 :          grad%g2rt(i) = ddrr + 2*drr/rv
      67       935735 :          grad%g2ru(i) = ddrru + 2*drru/rv
      68       935735 :          grad%g2rd(i) = ddrrd + 2*drrd/rv
      69              : 
      70       935735 :          grad%grgru(i) = drr*drru
      71       936860 :          grad%grgrd(i) = drr*drrd
      72              : 
      73              :       ENDDO
      74              : 
      75              :    END SUBROUTINE mkgl0
      76              : END MODULE m_mkgl0