Added Erkale to Utilities #15. First try to get it to compile automat…

…ically in CI

.github/workflows/makefile.yml

@@ -16,7 +16,7 @@ jobs:
     - name: Compile and install dependencies
       run: |
         sudo apt-get update
-        sudo apt-get -y install wget git build-essential liblapack-dev libblas-dev libgsl0-dev autotools-dev automake libtool gfortran python2 gawk libeigen3-dev libgmp-dev libboost-all-dev libarpack2-dev
+        sudo apt-get -y install wget git build-essential liblapack-dev libblas-dev libgsl0-dev autotools-dev automake libtool gfortran python2 gawk libeigen3-dev libgmp-dev libboost-all-dev libarpack2-dev libopenblas-dev
         # Define ENV Variables
         export WORKDIR=$PWD/dependencies
         export PATH=$PATH:$WORKDIR/bin

Makefile

@@ -17,7 +17,6 @@ default::
 doc::
 	cd $(TOPDIR)/doc && doxygen Doxyfile
 
-
 install:: bin/lowdin bin/lowdin.x
 	mkdir -p $(PREFIX)/.lowdin2
 	cp -rf $(TOPDIR)/bin/lowdinvars.sh $(TOPDIR)
@@ -27,8 +26,10 @@ install:: bin/lowdin bin/lowdin.x
 	$(SED) -i 's|COMPILATION_DATE|$(shell date)|g' $(TOPDIR)/lowdinvars.sh
 	cp -rf $(TOPDIR)/lowdinvars.sh $(PREFIX)/.lowdin2/
 	cp -rf lib $(PREFIX)/.lowdin2/
+	cp -rf utilities/erkale/build/erkale/basis $(PREFIX)/.lowdin2/lib/erkaleBasis
 	mkdir -p $(PREFIX)/.lowdin2/bin
 	cp -rf $(TOPDIR)/bin/*.x $(PREFIX)/.lowdin2/bin
+	cp -rf utilities/erkale/erkale/bin/erkale_fchkpt utilities/erkale/erkale/bin/erkale_loc $(PREFIX)/.lowdin2/bin
 	cp -rf $(TOPDIR)/bin/lowdin $(TOPDIR)
 	$(SED) -i  's|PREFIX|$(PREFIX)|g' $(TOPDIR)/lowdin
 	cp -rf $(TOPDIR)/lowdin $(PREFIX)/lowdin2
@@ -38,7 +39,7 @@ install:: bin/lowdin bin/lowdin.x
 uninstall:: bin/lowdin bin/lowdin.x
 	rm -rf $(PREFIX)/.lowdin2
 	rm -rf $(PREFIX)/lowdin2
-	
+
 clean::
 	for dir in $(SUBDIRS); \
 	  do \

bin/lowdinvars.sh

@@ -21,6 +21,11 @@ then
     export LOWDIN_DATA
 fi
 
+if [ -z "$LOWDIN_DATA/erkaleBasis" ]
+then
+    export ERKALE_LIBRARY="$LOWDIN_DATA/erkaleBasis"
+fi
+
 if [ -z "$PATH" ]
 then
     PATH="$LOWDIN_HOME/bin:$LOWDIN_HOME/utils:"

configure

@@ -32,6 +32,8 @@ usage(){
     echo ""
 }
 
+TOPDIR=`pwd`
+
 ###########################################
 #            SET DEFAULTS
 ###########################################
@@ -40,6 +42,7 @@ FLAGS="1"
 PREFIX="/usr/local"
 SCRATCH='/scratch'
 CUDAFLAGS="no"
+COMP_ERKALE="yes"
 CXX="g++"
 CC="gcc"
 CFLAGS="-g -O2 -fopenmp -D gfortran"
@@ -111,13 +114,15 @@ else
         LIBINT_LIBS=`awk '{if($1 == "LIBINT_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
         LIBXC_LIBS=`awk '{if($1 == "LIBXC_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
         CUDA_LIBS=`awk '{if($1 == "CUDA_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
+	COMP_ERKALE=`awk '{if($1 == "COMP_ERKALE" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
+
         # ALL_LIBS=`awk '{if($1 == "ALL_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
     fi
 
     ###############################################################################
     #                        OPTIONS FOR FORTRAN COMPILER
     ###############################################################################
-    echo "Fortran Compiler command?  [$FC]"
+    echo "Fortran Compiler command? gfortran(default) or ifort [$FC]"
     read FCOMP
 
     if [ "$FCOMP" = "" ] ; then
@@ -157,7 +162,6 @@ else
     fi
 
     CUDAFLAGS=$FCUDAFLAGS
-
     addflagsCuda=""
 
 
@@ -234,7 +238,7 @@ else
     ###############################################################################
     #                       SPECIFIC INSTALLATION DIRECTORIES
     ###############################################################################
-    echo "Installation directory? [$PREFIX]"
+    echo "Installation directory? default=/usr/local [$PREFIX]"
     read BINDIR
 
     if [ "$BINDIR" = "" ] ; then
@@ -243,6 +247,17 @@ else
 
     PREFIX=$BINDIR
 
+    ###############################################################################
+    #                       ADDITIONAL UTILITIES
+    ###############################################################################
+    echo "Compile erkale? (for orbital localization and embedding): yes(default)/no [$COMP_ERKALE]"
+    read ERKALE
+
+    if [ "$ERKALE" != "no" ] ; then
+	COMP_ERKALE="yes"
+    fi
+
+
 fi
 ###############################################################################
 #                       SAVING OPTIONS
@@ -268,13 +283,22 @@ echo "LIBXC_LIBS = $LIBXC_LIBS"  >> CONFIG
 echo "CUDA_LIBS = $CUDA_LIBS" >> CONFIG
 echo "ALL_LIBS = $ALL_LIBS"  >> CONFIG
 echo "SED = $SED"  >> CONFIG
+echo "COMP_ERKALE = $COMP_ERKALE"  >> CONFIG
 
 
+###############################################################################
+#                     Compile Erkale  
+###############################################################################
+if [ "$COMP_ERKALE" = "yes" ] ; then
+    cd $TOPDIR/utilities/erkale
+    ./compileForLowdin.sh
+    cd $TOPDIR
+fi
+
 ###############################################################################
 #                       Generate makefiles
 ###############################################################################
 
-TOPDIR=`pwd`
 SRCDIR="src utilities"
 SUBDIRS="core ints DFT scf integralsTransformation MBPT PT CalcProp aduw gepol cosmo output CI NOCI MM molden2aim jadamilu"
 

src/output/Output.f90

@@ -63,7 +63,7 @@ program Output_
      allocate(outputs_instance(1) )
 
      call OutputBuilder_constructor( outputs_instance(1), 1, &
-          "fchkFile", "ALL")
+          "FCHKFILE", "ALL")
 
      call OutputBuilder_buildOutput(outputs_instance(1))
      call OutputBuilder_show(outputs_instance(1))

src/output/OutputBuilder.f90

@@ -208,6 +208,7 @@ subroutine OutputBuilder_constructor(this, ID, &
     auxY=0.0
     auxZ=0.0
     auxStep=0.0
+    auxReal=0.0
 
     if( present(offsetX)) auxX=offsetX
     if( present(offsetY)) auxY=offsetY
@@ -321,7 +322,7 @@ subroutine OutputBuilder_constructor(this, ID, &
     end if
 
     if(auxStep .gt. 0.0 .and. this%cubeSize .gt. 0.0) this%pointsPerDim(1:3)=int((this%cubeSize*2.0)/auxStep)
-    
+
     if( present(center) ) auxReal=sum(center*center)
     if(auxReal .gt. 0.0) this%point1%values=center
 

src/scf/OrbitalLocalizer.f90

@@ -145,7 +145,7 @@ subroutine OrbitalLocalizer_erkaleLocal(speciesID,densityMatrix,fockMatrix,orbit
 
     close(30)
 
-    call system("erkale_loc_omp erkale.local")
+    call system("erkale_loc erkale.local")
 
     !!Convert erkale chk files to lowdin fchk files
     open(unit=30, file="erkale.write", status="replace", form="formatted")