mirror of https://gitlab.com/QEF/q-e.git
A tentative to improve the GGA in the noncollinear case.
The old GGA is still available compiling with the flag __OLD_NONCOLIN_GGA. This routine is experimental. (Thanks to G. Sclauzero for useful discussion). git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4158 c92efa57-630b-4861-b058-cf58834340f0
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dalcorso
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@ -29,10 +29,16 @@ SUBROUTINE gradcorr( rho, rhog, rho_core, rhog_core, etxc, vtxc, v )
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REAL(DP), INTENT(OUT) :: v(nrxx,nspin)
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REAL(DP), INTENT(INOUT) :: vtxc, etxc
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!
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INTEGER :: k, ipol, is, nspin0
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INTEGER :: k, ipol, is, nspin0, ir, jpol
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!
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REAL(DP), ALLOCATABLE :: grho(:,:,:), h(:,:,:), dh(:)
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#ifdef __OLD_NONCOLIN_GGA
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REAL(DP), ALLOCATABLE :: rhoout(:,:), segni(:), vgg(:,:), vsave(:,:)
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#else
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REAL(DP), ALLOCATABLE :: rhoout(:,:), vgg(:,:), vsave(:,:)
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REAL(DP), ALLOCATABLE :: gmag(:,:,:)
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#endif
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COMPLEX(DP), ALLOCATABLE :: rhogsum(:,:)
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!
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LOGICAL :: igcc_is_lyp
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@ -40,7 +46,7 @@ SUBROUTINE gradcorr( rho, rhog, rho_core, rhog_core, etxc, vtxc, v )
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v1xup, v1xdw, v2xup, v2xdw, v1cup, v1cdw , &
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etxcgc, vtxcgc, segno, arho, fac, zeta, rh, grh2, amag
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REAL(DP) :: v2cup, v2cdw, v2cud, rup, rdw, &
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grhoup, grhodw, grhoud, grup, grdw
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grhoup, grhodw, grhoud, grup, grdw, seg
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!
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REAL(DP), PARAMETER :: epsr = 1.D-6, epsg = 1.D-10
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!
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@ -55,20 +61,28 @@ SUBROUTINE gradcorr( rho, rhog, rho_core, rhog_core, etxc, vtxc, v )
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nspin0=nspin
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if (nspin==4) nspin0=1
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if (nspin==4.and.domag) nspin0=2
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fac = 1.D0 / DBLE( nspin0 )
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!
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ALLOCATE( h( 3, nrxx, nspin0) )
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ALLOCATE( grho( 3, nrxx, nspin0) )
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ALLOCATE( rhoout( nrxx, nspin0) )
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IF (nspin==4.AND.domag) THEN
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ALLOCATE( segni( nrxx ) )
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ALLOCATE( vgg( nrxx, nspin0 ) )
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ALLOCATE( vsave( nrxx, nspin ) )
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#ifdef __OLD_NONCOLIN_GGA
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ALLOCATE( segni( nrxx ) )
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#else
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ALLOCATE( gmag( 3, nrxx, nspin) )
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#endif
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vsave=v
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v=0.d0
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ENDIF
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!
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ALLOCATE( rhogsum( ngm, nspin0 ) )
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!
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! ... calculate the gradient of rho + rho_core in real space
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!
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#ifdef __OLD_NONCOLIN_GGA
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IF ( nspin == 4 .AND. domag ) THEN
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!
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CALL compute_rho(rho,rhoout,segni,nrxx)
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@ -90,11 +104,6 @@ SUBROUTINE gradcorr( rho, rhog, rho_core, rhog_core, etxc, vtxc, v )
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rhogsum(:,1:nspin0) = rhog(:,1:nspin0)
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!
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ENDIF
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!
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! ... calculate the gradient of rho + rho_core in real space
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!
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fac = 1.D0 / DBLE( nspin0 )
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!
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DO is = 1, nspin0
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!
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rhoout(:,is) = fac * rho_core(:) + rhoout(:,is)
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@ -104,6 +113,51 @@ SUBROUTINE gradcorr( rho, rhog, rho_core, rhog_core, etxc, vtxc, v )
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rhogsum(1,is), ngm, g, nl, grho(1,1,is) )
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!
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END DO
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#else
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IF ( nspin == 4 .AND. domag ) THEN
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!
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rhogsum(:,1) =rhog_core(:) + rhog(:,1)
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!
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CALL gradrho( nrx1, nrx2, nrx3, nr1, nr2, nr3, nrxx, &
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rhogsum, ngm, g, nl, gmag )
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DO is = 2, nspin
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rhogsum(:,1) = rhog(:,is)
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!
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CALL gradrho( nrx1, nrx2, nrx3, nr1, nr2, nr3, nrxx, &
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rhogsum, ngm, g, nl, gmag(1,1,is) )
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END DO
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DO is=1,nspin0
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IF (is==1) seg=0.5_dp
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IF (is==2) seg=-0.5_dp
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DO ipol=1,3
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grho(ipol,:,is) = 0.5_dp*gmag(ipol,:,1)
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ENDDO
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DO ir=1,nrxx
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amag=sqrt(rho(ir,2)**2+rho(ir,3)**2+rho(ir,4)**2)
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rhoout(ir,is) = fac*rho_core(ir) + 0.5_dp*rho(ir,1)
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IF (amag>1.d-12) THEN
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rhoout(ir,is)= rhoout(ir,is) + seg*amag
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DO ipol=1,3
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DO jpol=2,4
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grho(ipol,ir,is)=grho(ipol,ir,is)+ seg*rho(ir,jpol)* &
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gmag(ipol,ir,jpol)/amag
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END DO
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END DO
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END IF
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END DO
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END DO
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ELSE
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DO is = 1, nspin0
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!
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rhoout(:,is) = fac * rho_core(:) + rho(:,is)
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rhogsum(:,is) = fac * rhog_core(:) + rhog(:,is)
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!
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CALL gradrho( nrx1, nrx2, nrx3, nr1, nr2, nr3, nrxx, &
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rhogsum(1,is), ngm, g, nl, grho(1,1,is) )
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!
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END DO
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END IF
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#endif
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!
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DEALLOCATE( rhogsum )
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!
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@ -183,11 +237,21 @@ SUBROUTINE gradcorr( rho, rhog, rho_core, rhog_core, etxc, vtxc, v )
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ELSE
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!
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zeta = ( rhoout(k,1) - rhoout(k,2) ) / rh
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#ifdef __OLD_NONCOLIN_GGA
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if (nspin.eq.4.and.domag) zeta=abs(zeta)*segni(k)
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!
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grh2 = ( grho(1,k,1) + grho(1,k,2) )**2 + &
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( grho(2,k,1) + grho(2,k,2) )**2 + &
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( grho(3,k,1) + grho(3,k,2) )**2
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#else
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if (nspin==4) then
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grh2= gmag(1,k,1)**2+ gmag(2,k,1)**2+gmag(3,k,1)**2
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else
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grh2 = ( grho(1,k,1) + grho(1,k,2) )**2 + &
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( grho(2,k,1) + grho(2,k,2) )**2 + &
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( grho(3,k,1) + grho(3,k,2) )**2
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endif
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#endif
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!
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CALL gcc_spin( rh, zeta, grh2, sc, v1cup, v1cdw, v2c )
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!
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@ -271,9 +335,15 @@ SUBROUTINE gradcorr( rho, rhog, rho_core, rhog_core, etxc, vtxc, v )
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v(k,1)=v(k,1)+0.5d0*(vgg(k,1)+vgg(k,2))
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amag=sqrt(rho(k,2)**2+rho(k,3)**2+rho(k,4)**2)
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IF (amag.GT.1.d-12) THEN
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#ifdef __OLD_NONCOLIN_GGA
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v(k,2)=v(k,2)+segni(k)*0.5d0*(vgg(k,1)-vgg(k,2))*rho(k,2)/amag
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v(k,3)=v(k,3)+segni(k)*0.5d0*(vgg(k,1)-vgg(k,2))*rho(k,3)/amag
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v(k,4)=v(k,4)+segni(k)*0.5d0*(vgg(k,1)-vgg(k,2))*rho(k,4)/amag
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#else
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v(k,2)=v(k,2)+0.5d0*(vgg(k,1)-vgg(k,2))*rho(k,2)/amag
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v(k,3)=v(k,3)+0.5d0*(vgg(k,1)-vgg(k,2))*rho(k,3)/amag
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v(k,4)=v(k,4)+0.5d0*(vgg(k,1)-vgg(k,2))*rho(k,4)/amag
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#endif
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ENDIF
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ENDDO
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ENDIF
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@ -284,9 +354,12 @@ SUBROUTINE gradcorr( rho, rhog, rho_core, rhog_core, etxc, vtxc, v )
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IF (nspin==4.and.domag) THEN
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DEALLOCATE( vgg )
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DEALLOCATE( vsave )
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#ifdef __OLD_NONCOLIN_GGA
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DEALLOCATE( segni )
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#else
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DEALLOCATE( gmag )
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#endif
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ENDIF
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!
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RETURN
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!
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