scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

FIX: BEEF-vdW incorrect spinpol handling.

This commit is contained in:
gusmaogabriels 2021-02-06 01:07:31 -05:00
parent 75a632aa60
commit cfd77d5b04
1 changed files with 8 additions and 16 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

24
XClib/qe_drivers_gga.f90
View File

@ -759,22 +759,14 @@ SUBROUTINE gcx_spin( length, rho_in, grho2_in, sx_tot, v1x_out, v2x_out )
ENDIF
!
CASE( 43 ) ! 'beefx'
IF (rho(1) > small .AND. SQRT (ABS (grho2(1)) ) > small) THEN
call beefx(2.0_DP*rho(1), 4.0_DP*grho2(1), sx(1), v1x(1), v2x(1), 0)
ELSE
sx(1) = 0.0_DP
v1x(1) = 0.0_DP
v2x(1) = 0.0_DP
ENDIF
IF (rho(2) > small .AND. SQRT (ABS (grho2(2)) ) > small) THEN
CALL beefx(2.0_DP*rho(2), 4.0_DP*grho2(2), sx(2), v1x(2), v2x(2), 0)
CALL beefx(2.0_DP*rho(2), 4.0_DP*grho2(2), sx(2), v1x(2), v2x(2), 0)
ELSE
sx(2) = 0.0_DP
v1x(2) = 0.0_DP
v2x(2) = 0.0_DP
ENDIF
sx_tot(ir) = 0.5_DP * (sx(1) + sx(2))
!
rho = 2.0_DP * rho
grho2 = 4.0_DP * grho2
!
CALL beefx(2.0_DP*rho(1), 4.0_DP*grho2(1), sx(1), v1x(1), v2x(1), 0)
CALL beefx(2.0_DP*rho(2), 4.0_DP*grho2(2), sx(2), v1x(2), v2x(2), 0)
!
sx_tot(ir) = 0.5_DP * (sx(1)*rnull(1) + sx(2)*rnull(2))
v2x = 2.0_DP * v2x
!
! case igcx == 5 (HCTH) and 6 (OPTX) not implemented