Commit e8a8d6c4 authored by Daniel Wortmann's avatar Daniel Wortmann

Fix in LO part for systems with second variation SOC&Inversion. Partly fixes #171

parent 5def5f50
......@@ -53,7 +53,7 @@ CONTAINS
! .. Local Scalars ..
COMPLEX ctmp,term1
INTEGER i,j,l,ll1,lm,nbasf,m
INTEGER i,j,l,ll1,lm,nbasf,m,na2,lmp
! ..
! ..
term1 = 2 * tpi_const/SQRT(cell%omtil) * ((atoms%rmt(ntyp)**2)/2) * phase
......@@ -84,6 +84,14 @@ CONTAINS
acof(i,lm,na) = acof(i,lm,na) + ctmp*alo1(lo)
bcof(i,lm,na) = bcof(i,lm,na) + ctmp*blo1(lo)
ccof(m,i,lo,na) = ccof(m,i,lo,na) + ctmp*clo1(lo)
IF (atoms%invsat(ntyp)==1.AND.noco%l_soc.AND.sym%invs) THEN
ctmp = zMat%data_c(nbasf,i)*CONJG(term1)*ylm(ll1+m+1)*(-1)**(l-m)
na2 = sym%invsatnr(na)
lmp = ll1 - m
acof(i,lmp,na2) = acof(i,lmp,na2) +ctmp*alo1(lo)
bcof(i,lmp,na2) = bcof(i,lmp,na2) +ctmp*blo1(lo)
ccof(-m,i,lo,na2) = ccof(-m,i,lo,na2) +ctmp*clo1(lo)
ENDIF
IF (l_force) THEN
force%acoflo(m,i,lo,na) = force%acoflo(m,i,lo,na) + ctmp*alo1(lo)
force%bcoflo(m,i,lo,na) = force%bcoflo(m,i,lo,na) + ctmp*blo1(lo)
......
Markdown is supported
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