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

A bug fix for the polarized gga term in cx0 functional

This commit is contained in:
Fabrizio Ferrari 2021-10-04 14:30:57 +00:00
parent e5771b05a0
commit e1133c935b
1 changed files with 2 additions and 2 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
XClib/qe_drivers_gga.f90
View File

@ -716,8 +716,8 @@ SUBROUTINE gcx_spin( length, rho_in, grho2_in, sx_tot, v1x_out, v2x_out )
IF ( exx_started ) THEN
sx_tot(ir) = (1.0_DP - exx_fraction) * sx_tot(ir)
v1x_up = (1.0_DP - exx_fraction) * v1x_up
v1x_up = (1.0_DP - exx_fraction) * v1x_up
v2x_dw = (1.0_DP - exx_fraction) * v2x_dw
v1x_dw = (1.0_DP - exx_fraction) * v1x_dw
v2x_up = (1.0_DP - exx_fraction) * v2x_up
v2x_dw = (1.0_DP - exx_fraction) * v2x_dw
ENDIF
!