Fixed MPI problem, adjusted tests to new XMLSchema

force/force_w.F90

@@ -32,6 +32,9 @@ CONTAINS
     !     .. Local Arrays ..
     REAL forcetot(3,atoms%ntype)
     CHARACTER(LEN=20) :: attributes(7)
+#ifdef CPP_MPI
+    include 'mpif.h'
+#endif
     !
     !     write spin-dependent forces
     !

tests/tests/CoMCDXML/files/inp.xml

@@ -13,7 +13,6 @@
          <qss>.0000000000 .0000000000 .0000000000</qss>
       </nocoParams>
       <expertModes gw="0" isec1="99" secvar="F"/>
-      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
       <ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
       <bzIntegration valenceElectrons="18.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointMesh nx="3" ny="3" nz="3" gamma="F"/>

tests/tests/CoMCDXML/files/inp2.xml

@@ -13,7 +13,6 @@
          <qss>.0000000000 .0000000000 .0000000000</qss>
       </nocoParams>
       <expertModes gw="0" isec1="99" secvar="F"/>
-      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
       <ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
       <bzIntegration valenceElectrons="18.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointMesh nx="3" ny="3" nz="3" gamma="F"/>

tests/tests/CuBandXML/files/inp.xml

@@ -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="20" gamma="F">
             <specialPoint name="G">0.0 0.0 0.0</specialPoint>

tests/tests/CuBulkXML/files/inp.xml

@@ -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>

tests/tests/CuDOSXML/files/inp.xml

@@ -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="tria" fermiSmearingEnergy=".00100000">
          <kPointCount count="20" gamma="F"/>
       </bzIntegration>

tests/tests/Fe_1lXML/files/inp.xml

@@ -10,7 +10,6 @@
       <magnetism jspins="2" 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="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointCount count="8" gamma="F"/>
       </bzIntegration>

tests/tests/Fe_1l_SOCXML/files/inp.xml

@@ -10,7 +10,6 @@
       <magnetism jspins="2" l_noco="F" l_J="F" swsp="F" lflip="F"/>
       <soc theta=".00000000" phi=".00000000" l_soc="T" 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="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointCount count="8" gamma="F"/>
       </bzIntegration>

tests/tests/Fe_Kerker/files/inp.xml

@@ -10,7 +10,6 @@
       <magnetism jspins="2" l_noco="F" swsp="F" lflip="F"/>
       <soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
       <expertModes gw="0" isec1="99" secvar="F"/>
-      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
       <ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
       <bzIntegration valenceElectrons="144.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointCount count="17" gamma="F"/>

tests/tests/Fe_bctXML/files/inp.xml

@@ -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>

tests/tests/Fe_bct_LOXML/files/inp.xml

@@ -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="28.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointCount count="5" gamma="F"/>
       </bzIntegration>

tests/tests/Fe_bct_SOCXML/files/inp.xml

@@ -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>

tests/tests/Fe_fccXML/files/inp.xml

@@ -13,7 +13,6 @@
          <qss>.300000000000000 .100000000000000 .000000000000000</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="8.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointList posScale="2.00000000" weightScale="1.00000000" count="1">
             <kPoint weight="    1.000000">    0.000000     0.000000     0.000000</kPoint>

tests/tests/GaAsMultiUForceXML/files/inp-2.xml

@@ -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"/>
       <expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
-      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
       <bzIntegration valenceElectrons="28.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointCount count="10" gamma="F"/>
       </bzIntegration>

tests/tests/GaAsMultiUForceXML/files/inp-3.xml

@@ -10,7 +10,7 @@
       <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"/>
       <expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
-      <geometryOptimization l_f="T" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
+      <geometryOptimization l_f="T" forcealpha="1.00000000" />
       <bzIntegration valenceElectrons="28.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointCount count="10" gamma="F"/>
       </bzIntegration>

tests/tests/GaAsMultiUForceXML/files/inp.xml

@@ -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"/>
       <expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
-      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
       <bzIntegration valenceElectrons="28.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointCount count="10" gamma="F"/>
       </bzIntegration>

tests/tests/GaAsMultiUForceXML/test.run3

@@ -7,8 +7,8 @@ jt::testrun($executable,$workdir);
 
 #now test output
 
-$result=jt::test_grepexists("$workdir/forces.dat","energy =    -4204.782359");
-$result+=jt::test_grepexists("$workdir/forces.dat","1.3806");
-$result+=jt::test_grepexists("$workdir/forces.dat","0.009423");
+$result=jt::test_grepexists("$workdir/relax.xml","4204.7823");
+$result+=jt::test_grepexists("$workdir/relax.xml","0.1300000000   -0.00942");
+$result+=jt::test_grepexists("$workdir/relax.xml","0.00942");
 
 jt::stageresult($workdir,$result,"3");

tests/tests/PTO-SOCXML/files/inp.xml

@@ -10,7 +10,6 @@
       <magnetism jspins="1" l_noco="F" l_J="F" swsp="F" lflip="F"/>
       <soc theta=".00000000" phi=".00000000" l_soc="T" 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="42.00000000" mode="hist" fermiSmearingEnergy=".00331000">
          <kPointCount count="1" gamma="F"/>
       </bzIntegration>

tests/tests/PTOXML/files/inp.xml

@@ -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="42.00000000" mode="hist" fermiSmearingEnergy=".00331000">
          <kPointCount count="1" gamma="F"/>
       </bzIntegration>

tests/tests/SiFilmPlotXML/files/inp-2.xml

@@ -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"/>
       <expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
-      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
       <bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointMesh nx="3" ny="3" nz="1" gamma="F"/>
       </bzIntegration>

tests/tests/SiFilmPlotXML/files/inp.xml

@@ -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"/>
       <expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
-      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
       <bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointMesh nx="3" ny="3" nz="1" gamma="F"/>
       </bzIntegration>

tests/tests/SiFilmSlicePlotXML/files/inp-2.xml

@@ -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"/>
       <expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
-      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
       <bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointMesh nx="3" ny="3" nz="1" gamma="F"/>
       </bzIntegration>

tests/tests/SiFilmSlicePlotXML/files/inp-3.xml

@@ -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"/>
       <expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
-      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
       <bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointMesh nx="3" ny="3" nz="1" gamma="F"/>
       </bzIntegration>

tests/tests/SiFilmSlicePlotXML/files/inp.xml

@@ -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"/>
       <expertModes gw="0" pot8="F" isec1="99" secvar="F"/>
-      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
       <bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointMesh nx="3" ny="3" nz="1" gamma="F"/>
       </bzIntegration>

tests/tests/SiLOXML/files/inp.xml

@@ -10,7 +10,6 @@
       <magnetism jspins="1" l_noco="F" swsp="F" lflip="F"/>
       <soc theta=".00000000" phi=".00000000" l_soc="F" spav="F"/>
       <expertModes gw="0" isec1="99" secvar="F"/>
-      <geometryOptimization l_f="F" xa="2.00000000" thetad="330.00000000" epsdisp=".00001000" epsforce=".00001000"/>
       <ldaU l_linMix="F" mixParam=".050000" spinf="1.000000"/>
       <bzIntegration valenceElectrons="24.00000000" mode="hist" fermiSmearingEnergy=".00100000">
          <kPointCount count="1" gamma="F"/>