Commit af9f7033 authored by Gregor Michalicek's avatar Gregor Michalicek
Browse files

Bugfix: Made Broyden mixing of the density matrix work again

The Broyden mixing for the density matrix was broken because
in the routine main/mix.F90 one of the two calls to brysh1 was wrong.
In both calls the old density matrix was passed to brysh1, but in
one of the calls this should be the new density matrix. This is
corrected now.
parent 20979c14
......@@ -237,7 +237,7 @@ CONTAINS
! spin up and spin down densities
CALL brysh1(input,stars,atoms,sphhar,noco,vacuum,sym,oneD,&
intfac,vacfac,qpw,rho,rht,rhtxy,cdom,cdomvz,cdomvxy,n_mmp, nmap,nmaph,mapmt,mapvac,mapvac2,sm)
intfac,vacfac,qpw,rho,rht,rhtxy,cdom,cdomvz,cdomvxy,n_mmp(-3,-3,1,1,1), nmap,nmaph,mapmt,mapvac,mapvac2,sm)
! load output charge density
IF (noco%l_noco) THEN
......@@ -265,7 +265,7 @@ CONTAINS
!---> put output charge density into arrays fsm
CALL brysh1(input,stars,atoms,sphhar,noco,vacuum,sym,oneD, intfac,vacfac,qpw,rho,rht,rhtxy,cdom,&
cdomvz,cdomvxy,n_mmp, nmap,nmaph,mapmt,mapvac,mapvac2,fsm)
cdomvz,cdomvxy,n_mmp(-3,-3,1,1,2), nmap,nmaph,mapmt,mapvac,mapvac2,fsm)
! --> store fsm - sm the difference on fsm
Supports Markdown
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment