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Spin polarized B3LYP. (D.C.) 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@6661 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
dceresoli 2010-04-24 19:03:11 +00:00
parent 9e815dedcd
commit a7d60aa303
2 changed files with 16 additions and 6 deletions
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20
Modules/funct.f90
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@ -868,7 +868,7 @@ subroutine xc_spin (rho, zeta, ex, ec, vxup, vxdw, vcup, vcdw)
elseif (icorr == 4) then
call pw_spin (rs, zeta, ec, vcup, vcdw)
else
call errore ('lsda_functional', 'not implemented', icorr)
call errore ('lsda_functional (xc_spin)', 'not implemented', icorr)
endif
!
return
@ -956,7 +956,7 @@ subroutine xc_spin_vec (rho, zeta, length, evx, evc)
case(4)
call pw_spin_vec (rs, zeta, evc, length)
case default
call errore ('lsda_functional', 'not implemented', icorr)
call errore ('lsda_functional (xc_spin_vec)', 'not implemented', icorr)
end select
!
where (rho.le.small)
@ -1448,7 +1448,7 @@ subroutine gcc_spin (rho, zeta, grho, sc, v1cup, v1cdw, v2c)
elseif (igcc == 8) then
call pbec_spin (rho, zeta, grho, 2, sc, v1cup, v1cdw, v2c)
else
call errore ('lsda_functionals', 'not implemented', igcc)
call errore ('lsda_functionals (gcc_spin)', 'not implemented', igcc)
endif
!
return
@ -1482,10 +1482,20 @@ end subroutine gcc_spin
V1CB=0.0_DP
V2CB=0.0_DP
V2CAB=0.0_DP
IF( igcc == 3 ) THEN
IF( igcc == 3 .or. igcc == 7) THEN
RHO=RHOA+RHOB
IF(RHO.GT.SMALL) CALL LSD_GLYP(RHOA,RHOB,GRHOAA,GRHOAB,GRHOBB,SC,&
IF(RHO.GT.SMALL) then
CALL LSD_GLYP(RHOA,RHOB,GRHOAA,GRHOAB,GRHOBB,SC,&
V1CA,V2CA,V1CB,V2CB,V2CAB)
if (igcc == 7 .and. exx_started) then
SC = 0.81d0*SC
V1CA = 0.81d0*V1CA
V2CA = 0.81d0*V2CA
V1CB = 0.81d0*V1CB
V2CB = 0.81d0*V2CB
V2CAB = 0.81d0*V2CAB
endif
endif
ELSE
CALL errore( " gcc_spin_more ", " gradiet correction not implemented ", 1 )
ENDIF

2
PW/gradcorr.f90
View File

@ -49,7 +49,7 @@ SUBROUTINE gradcorr( rho, rhog, rho_core, rhog_core, etxc, vtxc, v )
!
IF ( .NOT. dft_is_gradient() ) RETURN
igcc_is_lyp = (get_igcc() == 3)
igcc_is_lyp = (get_igcc() == 3 .or. get_igcc() == 7)
!
etxcgc = 0.D0
vtxcgc = 0.D0