Commit 25088eee authored by Daniel Wortmann's avatar Daniel Wortmann

Bugfixes for MPI version&Forces and for the tests

parent a7d63b22
......@@ -77,7 +77,7 @@ CONTAINS
ENDIF
#ifdef CPP_MPI
CALL MPI_BCAST(l_conv,1,MPI_LOGICAL,0,ierr)
CALL MPI_BCAST(l_conv,1,MPI_LOGICAL,0,mpi%mpi_comm,ierr)
#endif
IF (l_conv) THEN
CALL judft_end("Structual relaxation: Done",0)
......
......@@ -104,6 +104,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
!density matrix in the muffin-tins is calculated, the a- and
!b-coef. for both spins are needed at once. Thus, cdnval is only
!called once and both spin directions are calculated in a single run.
results%force=0.0
jspmax = input%jspins
IF (noco%l_mperp) jspmax = 1
DO jspin = 1,jspmax
......
......@@ -63,7 +63,7 @@ CONTAINS
am(it) = vi.dot.fm1
! calculate um(:) = -am(it)*ui(:) + um(:)
um=um-am(it)*ui
WRITE(6,FMT='(5x,"<vi|w|Fm> for it",i2,5x,f10.6)')it,am(it)
!WRITE(6,FMT='(5x,"<vi|w|Fm> for it",i2,5x,f10.6)')it,am(it)
END DO
! calculate vm = alpha*wfm1 -\sum <fm1|w|vi> <fi1|w|vi><vi|
......
......@@ -10,7 +10,6 @@
<magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
<soc theta=".00000000" phi=".00000000" l_soc="F" spav="F" off="F" soc66="T"/>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="22.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="4" gamma="F"/>
</bzIntegration>
......
......@@ -13,7 +13,6 @@
<qss>0.0 0.0 0.0</qss>
</nocoParams>
<expertModes gw="0" pot8="F" eig66="F" lpr="0" isec1="99" secvar="F"/>
<geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
<bzIntegration valenceElectrons="16.00000000" mode="hist" fermiSmearingEnergy=".00100000">
<kPointCount count="5" gamma="F"/>
</bzIntegration>
......
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