Chaos control

.github/workflows/makefile-ifx.yml

@@ -20,7 +20,11 @@ jobs:
         wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
         echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
         sudo apt-get -y update
-        sudo apt-get -y install intel-oneapi-mkl-devel intel-oneapi-compiler-dpcpp-cpp intel-oneapi-compiler-fortran
+        sudo apt-get -y install \
+        intel-oneapi-mkl-devel \
+        intel-oneapi-compiler-dpcpp-cpp \
+        intel-oneapi-compiler-fortran \
+        intel-oneapi-openmp
         source /opt/intel/oneapi/setvars.sh 
         # Define ENV Variables
         export WORKDIR=$PWD/dependencies
@@ -88,7 +92,7 @@ jobs:
         mv 'erkaleStaticForLowdin.tgz?rlkey=3jdaw8ad4o9uuyihzz5oojwvi&st=ehh2umyk&dl=0' erkaleStaticForLowdin.tgz
         tar xzvf erkaleStaticForLowdin.tgz
         # Configure Lowdin
-        ./configure -f "ifx" -o 2 -p $WORKDIR/bin -s /tmp
+        ./configure -f "ifx" -o 1 -p $WORKDIR/bin -s /tmp -l "-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core"
         # Build Lowdin
         make -j 4
         # Install Lowdin

.github/workflows/makefile.yml

@@ -81,7 +81,7 @@ jobs:
         mv 'erkaleStaticForLowdin.tgz?rlkey=3jdaw8ad4o9uuyihzz5oojwvi&st=ehh2umyk&dl=0' erkaleStaticForLowdin.tgz
         tar xzvf erkaleStaticForLowdin.tgz
         # Configure Lowdin
-        ./configure -f "gfortran" -o 2 -p $WORKDIR/bin -s /tmp -l "-lblas -llapack"
+        ./configure -f "gfortran" -o 1 -p $WORKDIR/bin -s /tmp -l "-lblas -llapack"
         # Build Lowdin
         make -j 4
         # Install Lowdin

bin/lowdin

@@ -26,6 +26,8 @@ usage(){
   echo "      This will keep the temporary files in the scratch directory after running the calculation"
   echo "   -s"
   echo "      This activate the singleton mode"
+  echo "   -S"
+  echo "      This will set the scratch folder"
   echo "   -h"
   echo "      This will print this same message"
   echo ""
@@ -45,7 +47,7 @@ singleton="F"
 version=".x"
 keepScratch="F"
 
-while getopts   "i:pt:sv:n:hwk" OPTNAME
+while getopts   "i:pt:sv:n:hwkS:" OPTNAME
   do
   case $OPTNAME in
     i)
@@ -67,6 +69,9 @@ while getopts   "i:pt:sv:n:hwk" OPTNAME
     s)
       singleton="T"
       ;;
+    S)	
+      setScratch=$OPTARG
+      ;;
     v)
       version="."$OPTARG".x"
       ;;
@@ -81,6 +86,11 @@ done
 # openLOWDIN singleton mode
 #############################################
 
+if [ -n "$setScratch" ]; then
+	export LOWDIN_SCRATCH=$setScratch
+fi
+echo $LOWDIN_SCRATCH
+
 if [ -e $LOWDIN_SCRATCH/lowdin.pid ]; then
 
   prevPID="`cat $LOWDIN_SCRATCH/lowdin.pid`"

configure

@@ -24,9 +24,9 @@ usage(){
     echo "   -s"
     echo "      Path for scratch"
     echo "   -f"
-    echo "      gfortran/ifort/ifx"
+    echo "      Fortran compiler: gfortran/ifort/ifx"
     echo "   -o"
-    echo "      Compiler Options: (1) regular,  (2) backtrace and debug,  (3) static (for intel fortran compiler only), (4) Full debug, (5) Highest optimization level"   
+    echo "      Compiler Options: [1] regular, [2] production level, [3] backtrace and debug, [4] full debug, [5] profiling, [6] static " 
     echo "   -l"
     echo "      Lapack libraries to be used"
     echo "   -d"
@@ -48,6 +48,7 @@ PREFIX="/usr/local"
 SCRATCH='/tmp'
 FC="gfortran"
 FLAGS="1"
+LAPACK_TYPE="1"
 CUDAFLAGS="no"
 INLINEOPT='F'
 SED=sed
@@ -88,6 +89,7 @@ do
             LAPACK_LIBS=$OPTARG
             #ALL_LIBS="$LAPACK_LIBS $LIBINT_LIBS $LIBXC_LIBS $STDCPP_LIBS $GSL_LIBS"
             INLINEOPT='T'
+	    INPUT_LAPACK_TYPE="0"
             ;;
         h)
             usage
@@ -117,6 +119,7 @@ else
         CU=`awk '{if($1 == "CU" ) {for(i=3;i<=NF;i++) print "%s ", $i}}' CONFIG`
         CUBAFLAGS=`awk '{if($1 == "CUBAFLAGS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
         CUDAFLAGS=`awk '{if($1 == "CUDAFLAGS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
+        LAPACK_TYPE=`awk '{if($1 == "LAPACK_TYPE" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
         LAPACK_LIBS=`awk '{if($1 == "LAPACK_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
         STDCPP_LIBS=`awk '{if($1 == "STDCPP_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
         GSL_LIBS=`awk '{if($1 == "GSL_LIBS" ) {for(i=3;i<=NF;i++) printf "%s ", $i}}' CONFIG`
@@ -152,7 +155,7 @@ if [ "$BINDIR" = "" ] ; then
 fi
 PREFIX=$BINDIR
 AUX_PREFIX="${PREFIX//\(/}" 
-AUX_PREFIX="${AUX_PREFIX//\)/}" 
+	AUX_PREFIX="${AUX_PREFIX//\)/}" 
 if [ ! -d $(bash -c "echo $AUX_PREFIX") ] ; then
     echo "WARNING! Folder $AUX_PREFIX does not exist"
 fi
@@ -319,10 +322,27 @@ fi
 #                   LIBRARIES CONFIGURATION
 ###############################################################################
 
-if [ "$FC" = "ifort" ] || [ "$FC" = "ifx" ] ; then
-    LAPACK_LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core"
-else
+# Lapack
+if [[ $INLINEOPT == 'F' ]]; then
+    echo -e "7. Blas and Lapack libraries: \n [1] blas, lapack \n [2] mkl \n [3] openblas \n [4] flexiblas \n (current=$LAPACK_TYPE)"
+    read INPUT_LAPACK_TYPE
+fi
+if [ "$INPUT_LAPACK_TYPE" = "" ] ; then
+    INPUT_LAPACK_TYPE=$LAPACK_TYPE
+fi
+
+if [ "$INPUT_LAPACK_TYPE" = "0" ] ; then
+    LAPACK_TYPE="0" # user defined
+elif [ "$INPUT_LAPACK_TYPE" = "1" ] ; then
     LAPACK_LIBS="-lblas -llapack"
+elif [ "$INPUT_LAPACK_TYPE" = "2" ] ; then
+    LAPACK_LIBS="-lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core"
+elif [ "$INPUT_LAPACK_TYPE" = "3" ] ; then
+    LAPACK_LIBS="-lopenblas"
+elif [ "$INPUT_LAPACK_TYPE" = "4" ] ; then
+    LAPACK_LIBS="-lflexiblas"
+else 
+    LAPACK_LIBS=""
 fi
 
 if [ "$CUDAFLAGS" = "yes" ] ; then
@@ -405,6 +425,7 @@ echo "CFLAGS = $CFLAGS"  >> CONFIG
 echo "CPPFLAGS = $CPPFLAGS"  >> CONFIG
 echo "CUBAFLAGS = $CUBAFFLAGS" >> CONFIG
 echo "CUDAFLAGS = $CUDAFLAGS" >> CONFIG
+echo "LAPACK_TYPE = $LAPACK_TYPE"  >> CONFIG
 echo "LAPACK_LIBS = $LAPACK_LIBS"  >> CONFIG
 echo "STDCPP_LIBS = $STDCPP_LIBS"  >> CONFIG
 echo "GSL_LIBS = $GSL_LIBS"  >> CONFIG

lib/basis/E+-H-AUG-CC-PVDZ

@@ -13,3 +13,35 @@ O-POSITRON E+ (H-AUG-CC-PVDZ) BASIS TYPE:2
 0.72700000 1.00000000 
 5 1 1 
 0.14100000 1.00000000 
+
+O-POSITRON E+A (H-AUG-CC-PVDZ) BASIS TYPE:2 
+# 
+5 
+1 0 3 
+13.01000000 0.01968500 
+1.96200000 0.13797700 
+0.44460000 0.47814800 
+2 0 1 
+0.12200000 1.00000000 
+3 0 1 
+0.02974000 1.00000000 
+4 1 1 
+0.72700000 1.00000000 
+5 1 1 
+0.14100000 1.00000000 
+
+O-POSITRON E+B (H-AUG-CC-PVDZ) BASIS TYPE:2 
+# 
+5 
+1 0 3 
+13.01000000 0.01968500 
+1.96200000 0.13797700 
+0.44460000 0.47814800 
+2 0 1 
+0.12200000 1.00000000 
+3 0 1 
+0.02974000 1.00000000 
+4 1 1 
+0.72700000 1.00000000 
+5 1 1 
+0.14100000 1.00000000 

src/CI/CISCI.f90

@@ -104,8 +104,8 @@ subroutine CISCI_show()
     write (6, *) " J. Comput. Chem. 54, 2031. DOI: 10.1002/jcc.23350 "
     write (6, *) "-----------------------------------------------------------------------"
     write (6, *) ""
-    write (6, "(T2,A,F14.3,A3 )") "Estimated memory needed : ", float(totalSize)/(1024**2), " MB"
-    write (6, "(T2,A,F14.3,A3 )") "                          ", float(totalSize)/(1024**3), " GB"
+    write (6, "(T2,A,F14.3,A3 )") "Estimated memory needed : ", real(totalSize)/(1024**2), " MB"
+    write (6, "(T2,A,F14.3,A3 )") "                          ", real(totalSize)/(1024**3), " GB"
     write (6, "(T2,A,I8 )") "Length of core (search) space                          :", CISCI_instance%coreSpaceSize
     write (6, "(T2,A,I8 )") "Length of target (Full-CI subset) space per OMP thread :", CISCI_instance%targetSpaceSize/CIcore_instance%nproc
     write (6, "(T2,A,I8 )") "Length of buffer (auxiliary sort) space per OMP thread :", CISCI_instance%buffer_amplitudeCoreSize/CIcore_instance%nproc

src/CI/CImod.f90

@@ -287,7 +287,7 @@ subroutine CImod_run()
 
             write (6, *) ""
             write (6, "(T2,A,F14.5,A3 )") "Estimated memory needed: ", &
-              float(CIcore_instance%numberOfConfigurations*(2 + (3*ms + CONTROL_instance%NUMBER_OF_CI_STATES + 1) + 4*ms*ms)*8)/(1024**3), " GB"
+              real(CIcore_instance%numberOfConfigurations*(2 + (3*ms + CONTROL_instance%NUMBER_OF_CI_STATES + 1) + 4*ms*ms)*8)/(1024**3), " GB"
             write (6, *) ""
 
             call CIJadamilu_jadamiluInterface(CIcore_instance%numberOfConfigurations, &
@@ -303,7 +303,7 @@ subroutine CImod_run()
           case ("DSYEVX")
 
             write (6, "(T2,A,F14.5,A3 )") "Estimated memory needed: ", &
-              float((CIcore_instance%numberOfConfigurations**2 + 3)*8)/(1024**3), " GB"
+              real((CIcore_instance%numberOfConfigurations**2 + 3)*8)/(1024**3), " GB"
             write (6, *) ""
 
             call CIFullMatrix_buildHamiltonianMatrix(timeA, timeB)
@@ -321,7 +321,7 @@ subroutine CImod_run()
           case ("DSYEVR")
 
             write (6, "(T2,A,F14.5,A3 )") "Estimated memory needed: ", &
-              float((CIcore_instance%numberOfConfigurations**2 + 3)*8)/(1024**3), " GB"
+              real((CIcore_instance%numberOfConfigurations**2 + 3)*8)/(1024**3), " GB"
             write (6, *) ""
 
             call CIFullMatrix_buildHamiltonianMatrix(timeA, timeB)

src/CI/Configuration.f90

@@ -908,13 +908,14 @@ subroutine Configuration_setAtMaximumCoincidenceC(thisA, thisB, m, n, numberOfSp
     !function Configuration_setAtMaximumCoincidenceB(thisA, thisB, numberOfSpecies) result ( factor)
     implicit none
     !type(Configuration) :: thisA, thisB
+    integer, intent(in) :: m, n
     integer(2) :: thisA(m, n)
     integer(2), intent(in) :: thisB(:, :)
     integer :: factor
     integer, intent(in) :: numberOfSpecies
 
     integer :: numberOfOccupiedOrbitals
-    integer :: i, j, k, s, m, n
+    integer :: i, j, k, s
     !type(IVector), allocatable, intent(out) :: occupiedOrbitals(:,:) !! spescies, confA confB
     !integer, allocatable, intent(out) :: occupiedOrbitalsA(:,:),occupiedOrbitalsB(:,:) !! spescies, confA confB
     integer :: auxOcc

src/Core/CONTROL.f90

@@ -2976,7 +2976,7 @@ function CONTROL_getHomeDirectory() result(directory)
     implicit none
     character(255):: directory
 
-    call getenv("LOWDIN_HOME", directory)
+    call get_environment_variable("LOWDIN_HOME", directory)
 
     directory = trim(directory)
 
@@ -2989,7 +2989,7 @@ function CONTROL_getDataDirectory() result(directory)
 
     character(255):: directory
 
-    call getenv("LOWDIN_DATA", directory)
+    call get_environment_variable("LOWDIN_DATA", directory)
 
     directory = trim(directory)
 
@@ -3001,7 +3001,7 @@ function CONTROL_getExternalCommand() result(output)
     implicit none
     character(255):: output
 
-    call getenv("EXTERNAL_COMMAND", output)
+    call get_environment_variable("EXTERNAL_COMMAND", output)
 
     output = trim(output)
 
@@ -3013,7 +3013,7 @@ function CONTROL_getExternalSoftwareName() result(output)
     implicit none
     character(255):: output
 
-    call getenv("EXTERNAL_SOFTWARE_NAME", output)
+    call get_environment_variable("EXTERNAL_SOFTWARE_NAME", output)
 
     output = trim(output)
 

src/Core/CosmoCore.f90

@@ -47,9 +47,9 @@ subroutine CosmoCore_caller()
     character(len=60) :: cmd
 
     cmd = "gepol.x < gepol.inp > gepol.out"
-    call system(cmd)
+    call execute_command_line(cmd)
     ! cmd = "rm gepol.out"
-    call system(cmd)
+    call execute_command_line(cmd)
 
     ! write(*,*)"generada gepol surface"
 
@@ -69,12 +69,12 @@ subroutine CosmoCore_lines(surface)
 
     ! cmd = "cat *.sup | grep '[^ ]' | wc -l > nlines.txt"
     cmd = "cat vectors.vec | grep '[^ ]' | wc -l > nlines.txt"
-    call system(cmd)
+    call execute_command_line(cmd)
     open (1, file='nlines.txt')
     read (1, *) n
     close (1)
     cmd = 'rm nlines.txt'
-    call system(cmd)
+    call execute_command_line(cmd)
     surface%sizeSurface = n
     return
     ! write(*,*)"superficie segmentos",n