Merge pull request #178 from QuantumPackage/dev

Dev

.gitmodules

@@ -4,3 +4,6 @@
 [submodule "external/irpf90"]
 	path = external/irpf90
 	url = https://gitlab.com/scemama/irpf90.git
+[submodule "external/qp2-dependencies"]
+	path = external/qp2-dependencies
+	url = https://github.com/QuantumPackage/qp2-dependencies.git

AUTHORS

@@ -4,12 +4,14 @@
 - Thomas Applencourt
 - Anouar Benali
 - Michel Caffarel
+- Vijay Gopal Chilkuri
+- Yann Damour
 - Grégoire David
 - Anthony Ferté
 - Yann Garniron
 - Kevin Gasperich
-- Vijay Gopal Chilkuri
 - Emmanuel Giner
+- Fabris Kossoski
 - Pierre-François Loos
 - Jean-Paul Malrieu
 - Julien Paquier

INSTALL.rst

@@ -20,13 +20,15 @@ Before anything, go into your :file:`quantum_package` directory and run
 
 This script will create the :file:`quantum_package.rc` bash script, which
 sets all the environment variables required for the normal operation of the
-*Quantum Package*.
+*Quantum Package*. It will also initialize the git submodules that are
+required, and tell you which external dependencies are missing and need to be
+installed. The required dependencies are located in the
+`external/qp2-dependencies` directory, such that once QP is configured the
+internet connection is not needed any more.
 
-Running this script will also tell you which external dependencies are missing
+When all dependencies have been installed, (the :command:`configure` will
-and need to be installed.
+inform you) source the :file:`quantum_package.rc` in order to load all
-
+environment variables and compile the |QP|.
-When all dependencies have been installed, ( the :command:`configure` will tell you)
-source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
 
 Now all the requirements are met, you can compile the programs using
 
@@ -51,8 +53,6 @@ Requirements
 - |ZeroMQ| : networking library
 - `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
 - |OCaml| compiler with |OPAM| package manager
-- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
-- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
 - |Ninja| : a parallel build system
 - |pkg-config| : a tool which returns information about installed libraries
 
@@ -95,9 +95,7 @@ The following packages are supported by the :command:`configure` installer:
 * zeromq
 * f77zmq
 * gmp
-* libcap
+* ocaml  (:math:`\approx` 5 minutes)
-* bwrap
-* ocaml  ( :math:`\approx` 10 minutes)
 * ezfio
 * docopt
 * resultsFile
@@ -111,19 +109,21 @@ Example:
 
 .. note::
 
-   When installing the ocaml package, you will be asked the location of where it should be installed.
+  When installing the ocaml package, you will be asked the location of where
-   A safe option is to enter the path proposed by the |QP|:
+  it should be installed.  A safe option is to enter the path proposed by the
+  |QP|:
 
-   QP>> Please install it here: /your_quantum_package_directory/bin
+  QP>> Please install it here: /your_quantum_package_directory/bin
 
-   So just enter the proposition of the |QP| and press enter.
+  So just enter the proposition of the |QP| and press enter.
 
 
 If the :command:`configure` executable fails to install a specific dependency
 -----------------------------------------------------------------------------
 
-If the :command:`configure` executable does not succeed to install a specific dependency,
+If the :command:`configure` executable does not succeed to install a specific
-there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.
+dependency, there are some proposition of how to download and install the
+minimal dependencies to compile and use the |QP|.
 
 
 Before doing anything below, try to install the packages with your package manager

RELEASE_NOTES.org

@@ -30,6 +30,7 @@
   - Fixed bug in DIIS
   - Fixed bug in molden (Au -> Angs)
   - Fixed bug with non-contiguous MOs in active space and deleter MOs
+  - Complete network-free installation
 
 *** User interface
 
@@ -83,9 +84,7 @@
     - Added LIB file to add extra libs in plugin
     - Using Intel IPP for sorting when using Intel compiler
     - Removed parallelism in sorting
-
+    - Compute banned_excitations from exchange integrals to accelerate with local MOs
-    ao_one_e_integral_zero
-    banned_excitations
 
 
 

bin/qp_convert_output_to_ezfio

@@ -120,6 +120,7 @@ def write_ezfio(res, filename):
     exponent = []
 
     res.convert_to_cartesian()
+
     # ~#~#~#~#~#~#~ #
     # P a r s i n g #
     # ~#~#~#~#~#~#~ #
@@ -177,6 +178,68 @@ def write_ezfio(res, filename):
 
     print("OK")
 
+    #   _
+    #  |_)  _.  _ o  _
+    #  |_) (_| _> | _>
+    #
+
+    print("Basis\t\t...\t", end=' ')
+    # ~#~#~#~ #
+    # I n i t #
+    # ~#~#~#~ #
+
+    coefficient = []
+    exponent = []
+
+    # ~#~#~#~#~#~#~ #
+    # P a r s i n g #
+    # ~#~#~#~#~#~#~ #
+
+    nbasis = 0
+    nucl_center = []
+    curr_center = -1
+    nucl_shell_num = []
+    ang_mom = []
+    nshell = 0
+    shell_prim_index = [1]
+    shell_prim_num = []
+    for b in res.basis:
+        s = b.sym
+        if str.count(s, "y") + str.count(s, "x") == 0:
+          c = b.center
+          nshell += 1
+          if c != curr_center:
+             curr_center = c
+             nucl_center.append(nbasis+1)
+             nucl_shell_num.append(nshell)
+             nshell = 0
+          nbasis += 1
+          coefficient += b.coef[:len(b.prim)]
+          exponent += [p.expo for p in b.prim]
+          ang_mom.append(str.count(s, "z"))
+          shell_prim_index.append(len(exponent)+1)
+          shell_prim_num.append(len(b.prim))
+
+    nucl_shell_num.append(nshell+1)
+    nucl_shell_num = nucl_shell_num[1:]
+
+    # ~#~#~#~#~ #
+    # W r i t e #
+    # ~#~#~#~#~ #
+
+    ezfio.set_basis_basis("Read from ResultsFile")
+    ezfio.set_basis_basis_nucleus_index(nucl_center)
+    ezfio.set_basis_prim_num(len(coefficient))
+    ezfio.set_basis_shell_num(len(ang_mom))
+    ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
+    ezfio.set_basis_prim_coef(coefficient)
+    ezfio.set_basis_prim_expo(exponent)
+    ezfio.set_basis_shell_ang_mom(ang_mom)
+    ezfio.set_basis_shell_prim_num(shell_prim_num)
+    ezfio.set_basis_shell_prim_index(shell_prim_index)
+
+    print("OK")
+
     #                _
     # |\/|  _   _   |_)  _.  _ o  _
     # |  | (_) _>   |_) (_| _> | _>
@@ -226,12 +289,17 @@ def write_ezfio(res, filename):
     for i in range(mo_num):
         energies.append(MOs[i].eigenvalue)
 
+    OccNum = []
     if res.occ_num is not None:
-        OccNum = []
         for i in MOindices:
             OccNum.append(res.occ_num[MO_type][i])
+    else:
+        for i in range(res.num_beta):
+            OccNum.append(2.)
+        for i in range(res.num_beta,res.num_alpha):
+            OccNum.append(1.)
 
-        while len(OccNum) < mo_num:
+    while len(OccNum) < mo_num:
             OccNum.append(0.)
 
     MoMatrix = []
@@ -254,8 +322,9 @@ def write_ezfio(res, filename):
     # ~#~#~#~#~ #
 
     ezfio.set_mo_basis_mo_num(mo_num)
-    ezfio.set_mo_basis_mo_occ(OccNum)
     ezfio.set_mo_basis_mo_coef(MoMatrix)
+    ezfio.set_mo_basis_mo_occ(OccNum)
+
     print("OK")
 
 

config/gfortran_debug.cfg

@@ -51,7 +51,8 @@ FCFLAGS : -Ofast
 # -g           : Extra debugging information
 #
 [DEBUG]
-FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
+#FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan
+FCFLAGS : -g -msse4.2  -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized  -fbacktrace -ffpe-trap=zero,overflow -finit-real=nan
 
 # OpenMP flags
 #################

configure

@@ -3,8 +3,6 @@
 # Quantum Package configuration script
 #
 
-TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
-eval set -- "$TEMP"
 
 export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
 echo "QP_ROOT="$QP_ROOT
@@ -18,37 +16,23 @@ export CC=gcc
 git submodule init
 git submodule update
 
-# /!\ When updating version, update also etc files
-BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
-BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
-DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
-BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
-F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
-LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
-NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
-OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
-RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v2.0/resultsFile-v2.0.tar.gz"
-ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
-ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
-
-
 function help()
 {
     cat <<EOF
 Quantum Package configuration script.
 
 Usage:
-  $(basename $0) -c <file>    | --config=<file>
+  $(basename $0) -c <file>    
-  $(basename $0) -h           | --help
+  $(basename $0) -h           
-  $(basename $0) -i <package> | --install=<package>
+  $(basename $0) -i <package> 
 
 Options:
-  -c, --config=<file>      Define a COMPILATION configuration file,
+  -c  <file>    Define a COMPILATION configuration file,
-                           in "${QP_ROOT}/config/".
+                in "${QP_ROOT}/config/".
-  -h, --help               Print the HELP message
+  -h            Print the HELP message
-  -i, --install=<package>  INSTALL <package>. Use at your OWN RISK:
+  -i <package>  INSTALL <package>. Use at your OWN RISK:
-                           no support will be provided for the installation of
+                no support will be provided for the installation of
-                           dependencies.
+                dependencies.
 
 Example:
   ./$(basename $0) -c config/gfortran.cfg
@@ -82,33 +66,31 @@ function execute () {
 }
 
 PACKAGES=""
-OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
+echo $@
 
-while true ; do
+
-    case "$1" in
+while getopts "d:c:i:h" c ; do
-        -c|--config)
+    case "$c" in
-            case "$2" in
+        c)
+            case "$OPTARG" in
                 "") help ; break;;
-                *) if [[ -f $2 ]] ; then
+                *) if [[ -f $OPTARG ]] ; then
-                      CONFIG="$2"
+                      CONFIG="$OPTARG"
                    else
-                      error "error: configuration file $2 not found."
+                      error "error: configuration file $OPTARG not found."
                       exit 1
                    fi
-            esac
+            esac;;
-            shift 2;;
+        i)
-        -i|--install)
+            case "$OPTARG" in
-            case "$2" in
                 "") help ; break;;
-                *) PACKAGES="${PACKAGE} $2"
+                *) PACKAGES="${PACKAGE} $OPTARG"
-            esac
+            esac;;
-            shift 2;;
+        h)
-        -h|-help|--help)
             help
             exit 0;;
-        --) shift ; break ;;
         *)
-            error $(basename $0)": unknown option $1, try --help"
+            error $(basename $0)": unknown option $c, try --help"
             exit 2;;
     esac
 done
@@ -134,16 +116,6 @@ function success() {
         exit 0
 }
 
-function download() {
-        echo "Downloading $1"
-        echo ""
-        printf "\e[0;34m"
-        wget --no-check-certificate $1 --output-document=$2 || error "Unable to download $1"
-        printf "\e[m"
-        echo "Saved dowloaded file as $2"
-        echo ""
-}
-
 function not_found() {
    echo 'not_found'
 }
@@ -176,6 +148,10 @@ function find_dir() {
         fi
 }
 
+# Make program believe stdin is a tty
+function faketty() {
+  script -qfc "$(printf "%q " "$@")" /dev/null
+}
 
 # Install IRPF90 if needed
 IRPF90=$(find_exe irpf90)
@@ -205,7 +181,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
 fi
 
 if [[ ${PACKAGES} = all ]] ; then
-        PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml docopt resultsFile bats"
+        PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats"
 fi
 
 
@@ -213,10 +189,9 @@ for PACKAGE in ${PACKAGES} ; do
 
     if [[ ${PACKAGE} = ninja ]] ; then
 
-            download ${NINJA_URL} "${QP_ROOT}"/external/ninja.zip
             execute << EOF
               rm -f "\${QP_ROOT}"/bin/ninja
-              unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin
+              unzip "\${QP_ROOT}"/external/qp2-dependencies/ninja-linux.zip -d "\${QP_ROOT}"/bin
 EOF
 
 
@@ -224,146 +199,62 @@ EOF
 
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --bzip2 --extract --file gmp-6.1.2.tar.bz2
+              tar --bzip2 --extract --file qp2-dependencies/gmp-6.1.2.tar.bz2
               cd gmp-6.1.2
               ./configure --prefix=$QP_ROOT && make -j 8
-              make install
+              make -j 8 install
 EOF
 
-    elif [[ ${PACKAGE} = libcap ]] ; then
-
-            download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file libcap.tar.gz
-              rm libcap.tar.gz
-              cd libcap-*/libcap
-              prefix=$QP_ROOT make BUILD_GPERF=no install
-EOF
-
-    elif [[ ${PACKAGE} = bwrap ]] ; then
-
-            download ${BUBBLE_URL} "${QP_ROOT}"/external/bwrap.tar.xz
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --xz --extract --file bwrap.tar.xz
-              rm bwrap.tar.xz
-              cd bubblewrap*
-              ./configure --prefix=$QP_ROOT && make -j 8
-              make install-exec-am
-EOF
-
-    elif [[ ${PACKAGE} = irpf90 ]] ; then
-
-            execute << EOF
-              cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file irpf90.tar.gz
-              rm irpf90.tar.gz
-              mv irpf90-* irpf90
-              cd irpf90
-              make
-EOF
-
-
     elif [[ ${PACKAGE} = zeromq ]] ; then
 
-            download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
             execute << EOF
               export CC=gcc
               export CXX=g++
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file zeromq.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz
-              rm zeromq.tar.gz
               cd zeromq-*
               ./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
-              make
+              make -j 8
               make install
 EOF
 
 
     elif [[ ${PACKAGE} = f77zmq ]] ; then
 
-            download ${F77ZMQ_URL} "${QP_ROOT}"/external/f77_zmq.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file f77_zmq.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/f77-zmq-4.3.2.tar.gz
-              rm f77_zmq.tar.gz
+              cd f77-zmq-*
-              cd f77_zmq-*
+              ./configure --prefix=\$QP_ROOT
               export ZMQ_H="\$QP_ROOT"/include/zmq.h
-              make
+              make && make check && make install
-              cp libf77zmq.a "\${QP_ROOT}"/lib
-              cp libf77zmq.so "\${QP_ROOT}"/lib
-              cp f77_zmq_free.h "\${QP_ROOT}"/include
 EOF
 
 
     elif [[ ${PACKAGE} = ocaml ]] ; then
 
-            download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
+         execute <<EOF
-
+            source "${QP_ROOT}"/quantum_package.rc
-            if [[ -n ${TRAVIS} ]] ; then
+            cd "${QP_ROOT}"/external/
-                # Special commands for Travis CI
+            tar --gunzip --extract --file qp2-dependencies/ocaml-bundle_x86.tar.gz
-                chmod +x "${QP_ROOT}"/external/opam_installer.sh
+            echo "" | ./ocaml-bundle/bootstrap.sh "${QP_ROOT}"
-                rm --force ${QP_ROOT}/bin/opam
+            ./ocaml-bundle/configure.sh "${QP_ROOT}"
-                if [[ -n ${NO_CACHE} ]] ; then
+            echo "" | ./ocaml-bundle/compile.sh "${QP_ROOT}"
-                        rm -rf ${HOME}/.opam
-                fi
-                export OPAMROOT=${HOME}/.opam
-                cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
-${QP_ROOT}/bin
-
-
-
 EOF
 
-                rm ${QP_ROOT}/external/opam_installer.sh
-#                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-#
-#                opam switch create ocaml-base-compiler.4.11.1
-                opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
-
-                eval $(opam env)
-                opam install -y ${OCAML_PACKAGES}  || exit 1
-
-            else
-                # Conventional commands
-                execute << EOF
-                  chmod +x "${QP_ROOT}"/external/opam_installer.sh
-                  "${QP_ROOT}"/external/opam_installer.sh --no-backup
-EOF
-                execute << EOF
-                  rm --force ${QP_ROOT}/bin/opam
-                  export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
-                  echo ${QP_ROOT}/bin \
-                  | sh ${QP_ROOT}/external/opam_installer.sh
-EOF
-                rm ${QP_ROOT}/external/opam_installer.sh
-#                source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
-#                opam switch create ocaml-base-compiler.4.11.1     || exit 1
-
-                opam init --verbose --yes --compiler=4.11.1 --disable-sandboxing
-                eval $(opam env)
-                execute << EOF
-                  opam install -y \${OCAML_PACKAGES}  || exit 1
-EOF
-            fi
-
-
     elif [[ ${PACKAGE} = bse ]] ; then
 
-            download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file bse.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/bse-v0.8.11.tar.gz
               pip install -e basis_set_exchange-*
 EOF
+
     elif [[ ${PACKAGE} = zlib ]] ; then
 
-            download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file zlib.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/zlib-1.2.11.tar.gz
-              rm zlib.tar.gz && \
               cd zlib-*/
               ./configure --prefix=${QP_ROOT} && \
               make && make install
@@ -372,33 +263,27 @@ EOF
 
     elif [[ ${PACKAGE} = docopt ]] ; then
 
-            download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file docopt.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/docopt-0.6.2.tar.gz
               mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
-              rm --recursive --force -- docopt-*/ docopt.tar.gz
 EOF
 
 
     elif [[ ${PACKAGE} = resultsFile ]] ; then
 
-            download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar --gunzip --extract --file resultsFile.tar.gz
+              tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.0.tar.gz
               mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
-              rm --recursive --force resultsFile-* resultsFile.tar.gz
 EOF
 
     elif [[ ${PACKAGE} = bats ]] ; then
 
-            download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
             execute << EOF
               cd "\${QP_ROOT}"/external
-              tar -zxf bats.tar.gz
+              tar -zxf qp2-dependencies/bats-v1.1.0.tar.gz
               ( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
-              rm --recursive --force -- bats-core-1.1.0 \  "\${QP_ROOT}"/external/bats.tar.gz
 EOF
 
     else
@@ -417,12 +302,6 @@ if [[ ${NINJA} = $(not_found) ]] ; then
         fail
 fi
 
-IRPF90=$(find_exe irpf90)
-if [[ ${IRPF90} = $(not_found) ]] ; then
-        error "IRPF90 (irpf90) is not installed."
-        fail
-fi
-
 ZEROMQ=$(find_lib -lzmq)
 if [[ ${ZEROMQ} = $(not_found) ]] ; then
         error "ZeroMQ (zeromq) is not installed."
@@ -441,24 +320,6 @@ if [[ ${ZLIB} = $(not_found) ]] ; then
         fail
 fi
 
-LIBCAP=$(find_lib -lcap)
-if [[ ${LIBCAP} = $(not_found) ]] ; then
-        error "Libcap (libcap) is not installed."
-        fail
-fi
-
-BWRAP=$(find_exe bwrap)
-if [[ ${BWRAP} = $(not_found) ]] ; then
-        error "Bubblewrap (bwrap) is not installed."
-        fail
-fi
-
-OPAM=$(find_exe opam)
-if [[ ${OPAM} = $(not_found) ]] ; then
-        error "OPAM (ocaml) package manager is not installed."
-        fail
-fi
-
 OCAML=$(find_exe ocaml)
 if [[ ${OCAML} = $(not_found) ]] ; then
         error "OCaml (ocaml) compiler is not installed."

etc/cflags.rc

@@ -0,0 +1 @@
+export CFLAGS="$CFLAGS --std=gnu99"

etc/ocaml.rc

@@ -4,8 +4,10 @@ if [[ -z $OPAMROOT ]]
 then
 
   # Comment these lines if you have a system-wide OCaml installation
-  export OPAMROOT=${QP_ROOT}/external/opam
+  export PATH="${QP_ROOT}/external/ocaml-bundle/bootstrap/bin:$PATH"
-
+  if [[ -f "${QP_ROOT}/external/ocaml-bundle/bootstrap/bin/opam" ]] ; then
+    eval $(opam env --root "${QP_ROOT}/external/ocaml-bundle/opam" --set-root) 
+  fi
 fi
 source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
 

etc/openmp.rc

@@ -0,0 +1 @@
+export OMP_NESTED=True

etc/paths.rc

@@ -34,9 +34,9 @@ export PATH=$(qp_prepend_export "PATH" "${QP_PYTHON}":"${QP_ROOT}"/bin:"${QP_ROO
 
 export LD_LIBRARY_PATH=$(qp_prepend_export "LD_LIBRARY_PATH" "${QP_ROOT}"/lib)
 
-
 export LIBRARY_PATH=$(qp_prepend_export "LIBRARY_PATH" "${QP_ROOT}"/lib:"${QP_ROOT}"/lib64)
 
+export PKG_CONFIG_PATH=$(qp_prepend_export "PKG_CONFIG_PATH" "${QP_ROOT}"/lib/pkgconfig)
 export C_INCLUDE_PATH=$(qp_prepend_export "C_INCLUDE_PATH" "${QP_ROOT}"/include)
 export CPATH=$(qp_prepend_export "CPATH" "${QP_ROOT}"/include)
 

external/Python/.gitignore

@@ -1,46 +0,0 @@
-# Byte-compiled / optimized / DLL files
-__pycache__/
-*.py[cod]
-
-# C extensions
-*.so
-
-# Distribution / packaging
-.Python
-env/
-build/
-develop-eggs/
-dist/
-downloads/
-eggs/
-
-# PyInstaller
-#  Usually these files are written by a python script from a template
-#  before PyInstaller builds the exe, so as to inject date/other infos into it.
-*.manifest
-*.spec
-
-# Installer logs
-pip-log.txt
-pip-delete-this-directory.txt
-
-# Unit test / coverage reports
-htmlcov/
-.tox/
-.coverage
-.cache
-nosetests.xml
-coverage.xml
-
-# Translations
-*.mo
-*.pot
-
-# Django stuff:
-*.log
-
-# Sphinx documentation
-docs/_build/
-
-# PyBuilder
-target/

external/qp2-dependencies

@@ -0,0 +1 @@
+Subproject commit bc856147f6e626a6616b20344e5b8e3f30f44a92

scripts/compilation/qp_create_ninja

@@ -709,6 +709,11 @@ def save_subninja_file(path_module):
                  "  description = Cleaning module {0}".format(path_module.rel),
                  ""]
 
+    l_string += ["rule make_tidy",
+                 "  command = module_handler.py tidy {0}".format(path_module.rel),
+                 "  description = Cleaning module {0}".format(path_module.rel),
+                 ""]
+
     l_string += ["rule executables",
             "  command = make -C {0} executables .gitignore qp_edit.native qp_run.native".format(join("$QP_ROOT","ocaml")),
                  "  description = Updating OCaml executables",
@@ -719,6 +724,7 @@ def save_subninja_file(path_module):
                  "build local: make_local_binaries dummy_target", "",
                  "build executables: executables local dummy_target", "",
                  "default executables", "", "build clean: make_clean dummy_target",
+                 "", "build tidy: make_tidy dummy_target",
                  ""]
 
     path_ninja_cur = join(path_module.abs, "build.ninja")
@@ -745,6 +751,10 @@ def create_build_ninja_global():
                  "  command = module_handler.py clean --all",
                  "  description = Cleaning all modules", ""]
 
+    l_string += ["rule make_tidy",
+                 "  command = module_handler.py tidy --all",
+                 "  description = Cleaning all modules", ""]
+
     l_string += ["rule make_ocaml",
                  "  command = make -C {0}/ocaml".format("$QP_ROOT"),
                  "  pool = console",
@@ -759,6 +769,8 @@ def create_build_ninja_global():
                  "default ocaml_target",
                  "",
                  "build clean: make_clean dummy_target",
+                 "",
+                 "build tidy: make_tidy dummy_target",
                  "", ]
 
     path_ninja_cur = join(QP_ROOT, "build.ninja")

scripts/module/module_handler.py

@@ -6,12 +6,18 @@ Module utilitary
 Usage:
     module_handler.py print_descendant      [<module_name>...]
     module_handler.py clean                 [ --all | <module_name>...]
-    module_handler.py create_git_ignore     [<module_name>...]
+    module_handler.py tidy                  [ --all | <module_name>...]
+    module_handler.py create_git_ignore     [ --all | <module_name>...]
 
 Options:
     print_descendant        Print the genealogy of the needed modules
+    clean                   Used for ninja clean
+    tidy                    A light version of clean, where only the intermediate
+                            files are removed
+    create_git_ignore       deprecated
     NEED                    The path of NEED file.
                             by default try to open the file in the current path
+
 """
 import os
 import sys
@@ -25,7 +31,7 @@ try:
     from docopt import docopt
     from qp_path import QP_SRC, QP_ROOT, QP_PLUGINS, QP_EZFIO
 except ImportError:
-    print("source .quantum_package.rc")
+    print("source quantum_package.rc")
     raise
 
 
@@ -230,7 +236,7 @@ if __name__ == '__main__':
         for module in l_module:
             print(" ".join(sorted(m.l_descendant_unique([module]))))
 
-    if arguments["clean"]:
+    if arguments["clean"] or arguments["tidy"]:
 
         l_dir = ['IRPF90_temp', 'IRPF90_man']
         l_file = ["irpf90_entities", "tags", "irpf90.make", "Makefile",
@@ -242,25 +248,25 @@ if __name__ == '__main__':
             l_symlink = m.l_descendant_unique([module])
             l_exe = get_binaries(module_abs)
 
+            for f in l_dir:
+                try:
+                    shutil.rmtree(os.path.join(module_abs, f))
+                except:
+                    pass
+
+            for symlink in l_symlink:
+                try:
+                    os.unlink(os.path.join(module_abs, symlink))
+                except:
+                    pass
+
+            for f in l_file:
+                try:
+                    os.remove(os.path.join(module_abs, f))
+                except:
+                    pass
+
             if arguments["clean"]:
-                for f in l_dir:
-                    try:
-                        shutil.rmtree(os.path.join(module_abs, f))
-                    except:
-                        pass
-
-                for symlink in l_symlink:
-                    try:
-                        os.unlink(os.path.join(module_abs, symlink))
-                    except:
-                        pass
-
-                for f in l_file:
-                    try:
-                        os.remove(os.path.join(module_abs, f))
-                    except:
-                        pass
-
                 for f in l_exe:
 
                     try:
@@ -268,6 +274,4 @@ if __name__ == '__main__':
                     except:
                         pass
 
-            if arguments["create_git_ignore"]:
-               pass
 

scripts/opam_installer_no_usr_bin.sh

@@ -0,0 +1,365 @@
+#!/bin/sh
+
+set -ue
+
+# (c) Copyright Fabrice Le Fessant INRIA/OCamlPro 2013
+# (c) Copyright Louis Gesbert OCamlPro 2014-2017
+
+VERSION='2.0.7'
+DEV_VERSION='2.1.0~beta2'
+DEFAULT_BINDIR=/usr/local/bin
+
+bin_sha512() {
+  case "$OPAM_BIN" in
+    opam-2.0.6-arm64-linux)     echo "d2b3d92fd5fae7f053702b53ddbc7c224fcfbfc9b232247ba4e40cbf1cda28f160d8c14fde87aebeebfd2545e13265c0ee4a47e292f035767fb944b1b8ff5c90";;
+    opam-2.0.6-armhf-linux)     echo "a42a7ad8c1afdb20ac5746934306576e6364f5453b176ccd42a3e5a116a5db05c2758cec31800ffab11411290cf671f9eee3f299df48c7ceca8e4d7e33dfedc8";;
+    opam-2.0.6-i686-linux)      echo "6c0d965f89a2026ead3120e217d12b2df7426740d54bc94e2c46faaeff5893081e68aac162621bfa694ab597a18be28165f10cdda1217a4d73653789a9928b64";;
+    opam-2.0.6-x86_64-linux)    echo "2b9d4a99aa28a193c88c7c6f6265203bd3cfeef98929d6f5cfce4b52cd9ddbd7be7eddc1d3d9c440f81d65074dd7851b8d29cd397fb06d2cfccffb54d3cdcc6a";;
+    opam-2.0.6-x86_64-macos)    echo "cf02546b22ca91b1d97a3657b970b34d4acf4dc745696b7200ff185d25ebb5914ea8b6a94b503eb8c999634de6fdb944998a970105cd6a4c6df538c262b48b7f";;
+    opam-2.0.6-x86_64-openbsd)  echo "2f58b3d4902d4c3fb823d251a50e034f9101b0c5a3827725876bb3bcb6c013c4f54138054d82abba0a9e917675275e26f05b98630cf7116c465d2110756f1309";;
+
+    opam-2.0.7-arm64-linux)     echo "0dd4d80496545f684af39dc5b4b28867bc19a74186577c38bd2a8934d871c2cbcdb9891bfd41c080b5f12d5a3c8801e203df8a76d55e1e22fe80d31447402e46";;
+    opam-2.0.7-armhf-linux)     echo "ea691bc9565acc1207dea3dfb89192b1865b5b5809efe804a329f39878640fb19771edcb05c5699f8e914e88e3155f31132b845c54b0095bedd3952d336bae0b";;
+    opam-2.0.7-i686-linux)      echo "5fa8fb9664d36ead5760e7e1c337f6ae7b0fd4be5089ddfb50ae74028deec30893b1f4dee040402bc3f15da197ba89a45c7d626ecf6e5be80d176f43526c4bad";;
+    opam-2.0.7-x86_64-linux)    echo "da75b0cb5ad50f95d31857a7d72f1836132a1fa1cdbfdedf684342b798e7107b4add4c74c05d5ce44881309fa1e57707538dbcda874e7f74b269b1bb204f3ae3";;
+    opam-2.0.7-x86_64-macos)    echo "de1194c8e97e53956e5e47502c28881bbf26d1beaac4f33a43a922b8ca7ce97725533cfaf65a33fc0e183eab5a95e9ecd2e20f72faeaec333dc3850b79b5fe8a";;
+    opam-2.0.7-x86_64-openbsd)  echo "b253809c4388847e1a33b5c4f1f5d72bef79a2f0c43b19ef65b40d0c10341aa0bee4a4b1f3a9ab70eb026e4cc220a63cfc56a18c035b6b0297c92f2bdb7f9a78";;
+
+    opam-2.1.0-alpha-arm64-linux)     echo "1bf0acfa64aa01c3244e65eed60eef1caaa6de53aa8b32dd0d2446f91905a1e41591f53cd350e85b2b9f5edba9b137d723c32949115623e9753e77b707bb25b0";;
+    opam-2.1.0-alpha-armhf-linux)     echo "87c12a422bd14a0d10a94ddaaa46de23700e3b89810a0c06232eff8d96b37c2fd43dcb5a8da5a2004aa8040d1b93293209f1ff1aab865ffd150364e24c87c716";;
+    opam-2.1.0-alpha-i686-linux)      echo "b8369da6d4795a461ff1b49e687b027325d4e90bc8f19517e52a94ee3be167c4faaaf33bd0b3536be552d2add54865d0e33933acaa674f2e1a17249b022738af";;
+    opam-2.1.0-alpha-x86_64-linux)    echo "2e22747829fb0bada3a74a23f5e0ff2228520d647fc4fe08a1ce76f3cb357cc7240f7b45e422c5f4b8eafe832ae3a8973ecbd4814ae0e8ce1096bcff39482020";;
+    opam-2.1.0-alpha-x86_64-macos)    echo "c440e8ae1970fa7533e6e1b96ba3e3dd65b04432d41bc57ce4c768ed9b4229954546d59ec06f3d4ee49cbe00bb4bfd0b3f509d6d9a27de2db17725e097a61c86";;
+    opam-2.1.0-alpha-x86_64-openbsd)  echo "d87afe99fee541a1c6fae30b72653db7a5ea2abdec3fa3b2b480daddf3fcd8d4096e2a40458310755faec3722119f29ed981ffbfa65142e618f99b70572f892f";;
+
+    opam-2.1.0-alpha2-arm64-linux)    echo "b67520bb2a6c59f800da100278d74e58f2bbf66924f94643023dc46b97b16f17a30de95e439c6f9b032bd555c062ddba325f3e5169cac186615b959a8c434788";;
+    opam-2.1.0-alpha2-armhf-linux)    echo "9a6312eb54d6c9c2036ca90f7816789c27c23f1b1d325cd69d27a910cdd8760b82f19c9e9b61b5b6214818f1f40f8b4d2ef081acb43f0dad68c976986a7c6a45";;
+    opam-2.1.0-alpha2-i686-linux)     echo "0dc07f236405777ad74d58fcc6cb6c3247e7dfc31408df4a199599077d5cb41ec86895f1d0c5eaa2a9c70842a2a998226674f986ba0044c82896c073ac90b209";;
+    opam-2.1.0-alpha2-x86_64-linux)   echo "21509e8abd8463f4e18a55398f690700772e25f0ddb9f3fd7644e2f9a9a89ebbf5c09efbeceafe4a0ab5015d0d03b2f29506be514aae813a2f3dac7dd01261f3";;
+    opam-2.1.0-alpha2-x86_64-macos)   echo "1c1bd26621eebb5bf3783dec80d5555aa5ff02dcbf43eb44398798e6162c1964bc1964e3980391ea115e5c068c1bb66960f8ebdd91bc4f0bac844f3a61433f1e";;
+    opam-2.1.0-alpha2-x86_64-openbsd) echo "941f3e306bc36e8e44e4245ca5e635b04e0a54f33439d55d41875ced47384cad8c222b649027d3c4eacc3c2c569cf5006c872763b19c490d9b289c9cfe4f491a";;
+
+    opam-2.1.0-alpha3-arm64-linux)     echo "ad906bb2ab764a92fabdf0b906310c5034bf5daf0ebfb2529e9b87661ddbf8fd14f51dee5ce75b4fd4bb5789e29c7be71063f1ebcc92e92333be12aa62efdff9";;
+    opam-2.1.0-alpha3-armhf-linux)     echo "2a7022c1f5dbc855a0d067f29677b13253dccbc9792b8170fa72a743802bbcd6e41ce7512c4845091af0f73b8ba7573038ec53ea9aaf74be04367ac1767e7220";;
+    opam-2.1.0-alpha3-i686-linux)      echo "6f2fce0c45ae700e7a1b32d0a24988645c9aed3afc45998c8fbe70e97a65e3ba5d824069914a892bb3f9b1336383cfd492c28678ff16db5cada863da924b07d8";;
+    opam-2.1.0-alpha3-x86_64-linux)    echo "1d219dbf670e1550bf71c28e586d14f1d8af2605f0e13bea2f11ad52a7f176bd9a89637e44a91a024f0088db1b2aba8dc3207bc81fa930580e54f4031255c178";;
+    opam-2.1.0-alpha3-x86_64-macos)    echo "93edb6c1151f8f5bd017f230ffd9277f6ad943e3f5032ea000c37f012738fb3ab4b4add172e1f624c37e6564963fef0716b876b0113c8e43f5943d77bbbc173c";;
+    opam-2.1.0-alpha3-x86_64-openbsd)  echo "0e3b3761e877c57f5b333aacb70c86bf60f50eecdca6e9e1a552e3d666cea034d8873f3a87e585a5970b1aef7e540adb18c71e0e8fd8794843dd5d1d421a87ec";;
+
+    opam-2.1.0-beta-arm64-linux)     echo "954670c74ea8244b440756e4f7755bd2b5548ab67428ce577c4c507fc33c8d00eb73c4d7b59ccb0ef800f4465b5c704573c63486b78a23e9568f3751bf9aef78";;
+    opam-2.1.0-beta-armhf-linux)     echo "cc666f2c6b1ac07d1bc8a035c6b3a9455794b51a827c54bb92786ae1a75c6c55839d3f48b378508f42a66ac887fdc68f7628a67e2826813cb6df048c906755ca";;
+    opam-2.1.0-beta-i686-linux)      echo "66ac48b298741f753ca868be362851ccd9bf84fd8772d18f3307e99cf72c8c68ac9fa17bf2d610d7f3b5dc6209eb8371bf0e10b363e963fc6c31d70e5938017f";;
+    opam-2.1.0-beta-x86_64-linux)    echo "e316f1b5f1c668affba6c2819f692c28776e131a17fb64b2c0e23f8a3b7d456575a8109fcdcb9babfad13bc33c17fa619cbb4a48ca6198765f86296b7e611f24";;
+    opam-2.1.0-beta-x86_64-macos)    echo "acb29b7c64df314c6629e14f6d8f079504d39b7fd3104867fd22df3395ccfea9f1014a3a87dff9c12bf03ca451e9ee2918b9d9d8f17ce1a6d7de0c0649452fa9";;
+    opam-2.1.0-beta-x86_64-openbsd)  echo "ff9fa1ee0ae7e54b4e18999cf5ea9b899c0b4039b744a950e96221e3e86c21eaa50904bdbc836ff8103f7713506d0de3d32ec77b169561e0cd694bfeea812cae";;
+
+    opam-2.1.0-beta2-arm64-linux)     echo "a58ba3ebb4431d3cabfe96b806c9897205153e8a546ebe74f0229982758d140b4fcbcea421db70589b1eb3080dc86534522a3cba0330ce82e0898a60048d51ba";;
+    opam-2.1.0-beta2-armhf-linux)     echo "fc4e6b753ce6368f75a0d3005f4b21ce9606599d21607a67015db55a38b6ef473b4205f5b128c5808189feed8ae58f93bd79348988be7c5007ae1b39307a5cd0";;
+    opam-2.1.0-beta2-i686-linux)      echo "a376a6e0e1e2b08ea4d0a5c1c38487e67984bef2e89f978536dd08283f945f74dd31ee287bc68d91690603ba0fa657e91ff0d30bea217743f79ed99d2390eba5";;
+    opam-2.1.0-beta2-x86_64-linux)    echo "12c5e2b0087ed389fa12fdb0e1f6f7dc0b3df3f95c59e8bc576279b7780921d47bbc4ebcba6caddde30f4fb1cc9e4a873cc8a6aef80fcc48a878aba69be7af44";;
+    opam-2.1.0-beta2-x86_64-macos)    echo "4acc12672a2e3ad7e78540634edcae2e7e84860057b86a56b1cdf7eacf8d97957aaa864f571d6fb8f61ee8280f8a4ed73df7881d91a22c9d8c2d73e8a558f61d";;
+    opam-2.1.0-beta2-x86_64-openbsd)  echo "84d7d409220c72e3ed7e6acdd7cce3b5a208f2966d232648a57a48641ab8ce4fa58e94e40b7176201455d82260e6c501a6ba4a30b1426a552f8d09cfd027ddde";;
+
+    *) echo "no sha";;
+  esac
+}
+
+usage() {
+    echo "opam binary installer v.$VERSION"
+    echo "Downloads and installs a pre-compiled binary of opam $VERSION to the system."
+    echo "This can also be used to switch between opam versions"
+    echo
+    echo "Options:"
+    echo "    --dev                  Install the latest alpha or beta instead: $DEV_VERSION"
+    echo "    --no-backup            Don't attempt to backup the current opam root"
+    echo "    --backup               Force the backup the current opam root (even if it"
+    echo "                           is from the 2.0 branch already)"
+    echo "    --fresh                Create the opam $VERSION root from scratch"
+    echo "    --restore   VERSION    Restore a backed up opam binary and root"
+    echo
+    echo "The default is to backup if the current version of opam is 1.*, or when"
+    echo "using '--fresh' or '--dev'"
+}
+
+RESTORE=
+NOBACKUP=
+FRESH=
+DOWNLOAD_ONLY=
+
+while [ $# -gt 0 ]; do
+    case "$1" in
+        --dev)
+            VERSION=$DEV_VERSION
+            if [ -z "$NOBACKUP" ]; then NOBACKUP=0; fi;;
+        --restore)
+            if [ $# -lt 2 ]; then echo "Option $1 requires an argument"; exit 2; fi
+            shift;
+            RESTORE=$1;;
+        --no-backup)
+            NOBACKUP=1;;
+        --backup)
+            NOBACKUP=0;;
+        --fresh)
+            FRESH=1;;
+        --download-only)
+            DOWNLOAD_ONLY=1;;
+        --help|-h)
+            usage; exit 0;;
+        *)
+            usage; exit 2;;
+    esac
+    shift
+done
+
+
+TMP=${TMPDIR:-/tmp}
+
+ARCH=$(uname -m || echo unknown)
+case "$ARCH" in
+    x86|i?86) ARCH="i686";;
+    x86_64|amd64) ARCH="x86_64";;
+    ppc|powerpc|ppcle) ARCH="ppc";;
+    aarch64_be|aarch64|armv8b|armv8l) ARCH="arm64";;
+    armv5*|armv6*|earmv6*|armv7*|earmv7*) ARCH="armhf";;
+    *) ARCH=$(echo "$ARCH" | awk '{print tolower($0)}')
+esac
+
+OS=$( (uname -s || echo unknown) | awk '{print tolower($0)}')
+
+if [ "$OS" = "darwin" ] ; then
+  OS=macos
+fi
+
+TAG=$(echo "$VERSION" | tr '~' '-')
+
+OPAM_BIN_URL_BASE='https://github.com/ocaml/opam/releases/download/'
+OPAM_BIN="opam-${TAG}-${ARCH}-${OS}"
+OPAM_BIN_URL="${OPAM_BIN_URL_BASE}${TAG}/${OPAM_BIN}"
+
+download() {
+    if command -v wget >/dev/null; then wget -q -O "$@"
+    else curl -s -L -o "$@"
+    fi
+}
+
+check_sha512() {
+    OPAM_BIN_LOC="$1"
+    if command -v openssl > /dev/null; then
+        sha512_devnull="cf83e1357eefb8bdf1542850d66d8007d620e4050b5715dc83f4a921d36ce9ce47d0d13c5d85f2b0ff8318d2877eec2f63b931bd47417a81a538327af927da3e"
+        sha512_check=`openssl sha512 2>&1 < /dev/null | cut -f 2 -d ' '`
+        if [ "x$sha512_devnull" = "x$sha512_check" ]; then
+            sha512=`openssl sha512 "$OPAM_BIN_LOC" 2> /dev/null | cut -f 2 -d ' '`
+            check=`bin_sha512`
+            test "x$sha512" = "x$check"
+        else
+            echo "openssl 512 option not handled, binary integrity check can't be performed."
+            return 0
+        fi
+    else
+        echo "openssl not found, binary integrity check can't be performed."
+        return 0
+    fi
+}
+
+download_and_check() {
+    OPAM_BIN_LOC="$1"
+    echo "## Downloading opam $VERSION for $OS on $ARCH..."
+
+    if ! download "$OPAM_BIN_LOC" "$OPAM_BIN_URL"; then
+        echo "There may not yet be a binary release for your architecture or OS, sorry."
+        echo "See https://github.com/ocaml/opam/releases/tag/$TAG for pre-compiled binaries,"
+        echo "or run 'make cold' from https://github.com/ocaml/opam/archive/$TAG.tar.gz"
+        echo "to build from scratch"
+        exit 10
+    else
+        if check_sha512 "$OPAM_BIN_LOC"; then
+            echo "## Downloaded."
+        else
+            echo "Checksum mismatch, a problem occurred during download."
+            exit 10
+        fi
+    fi
+}
+
+DOWNLOAD_ONLY=${DOWNLOAD_ONLY:-0}
+
+if [ $DOWNLOAD_ONLY -eq 1 ]; then
+    OPAM_BIN_LOC="$PWD/$OPAM_BIN"
+    if [ -e "$OPAM_BIN_LOC" ]; then
+        echo "Found opam binary in $OPAM_BIN_LOC ..."
+        if check_sha512 "$OPAM_BIN_LOC" ; then
+            echo "... with matching sha512"
+            exit 0;
+        else
+            echo "... with mismatching sha512, download the good one."
+        fi
+    fi
+    download_and_check "$OPAM_BIN_LOC"
+    exit 0;
+fi
+
+EXISTING_OPAM=$(command -v opam || echo)
+EXISTING_OPAMV=
+if [ -n "$EXISTING_OPAM" ]; then
+   EXISTING_OPAMV=$("$EXISTING_OPAM" --version || echo "unknown")
+fi
+
+FRESH=${FRESH:-0}
+
+OPAMROOT=${OPAMROOT:-$HOME/.opam}
+
+if [ ! -d "$OPAMROOT" ]; then FRESH=1; fi
+
+if [ -z "$NOBACKUP" ] && [ ! "$FRESH" = 1 ] && [ -z "$RESTORE" ]; then
+    case "$EXISTING_OPAMV" in
+        2.*) NOBACKUP=1;;
+        *) NOBACKUP=0;;
+    esac
+fi
+
+xsudo() {
+    local CMD=$1; shift
+    local DST
+    for DST in "$@"; do : ; done
+
+    local DSTDIR=$(dirname "$DST")
+    if [ ! -w "$DSTDIR" ]; then
+        echo "Write access to $DSTDIR required, using 'sudo'."
+        echo "Command: $CMD $@"
+        if [ "$CMD" = "install" ]; then
+            sudo "$CMD" -g 0 -o root "$@"
+        else
+            sudo "$CMD" "$@"
+        fi
+    else
+        "$CMD" "$@"
+    fi
+}
+
+if [ -n "$RESTORE" ]; then
+    OPAM=$(command -v opam)
+    OPAMV=$("$OPAM" --version)
+    OPAM_BAK="$OPAM.$RESTORE"
+    OPAMROOT_BAK="$OPAMROOT.$RESTORE"
+    if [ ! -e "$OPAM_BAK" ] || [ ! -d "$OPAMROOT_BAK" ]; then
+        echo "No backup of opam $RESTORE was found"
+        exit 1
+    fi
+    if [ "$NOBACKUP" = 1 ]; then
+        printf "## This will clear $OPAM and $OPAMROOT. Continue ? [Y/n] "
+        read R
+        case "$R" in
+            ""|"y"|"Y"|"yes")
+                xsudo rm -f "$OPAM"
+                rm -rf "$OPAMROOT";;
+            *) exit 1
+        esac
+    else
+        xsudo mv "$OPAM" "$OPAM.$OPAMV"
+        mv "$OPAMROOT" "$OPAMROOT.$OPAMV"
+    fi
+    xsudo mv "$OPAM_BAK" "$OPAM"
+    mv "$OPAMROOT_BAK" "$OPAMROOT"
+    printf "## Opam $RESTORE and its root were restored."
+    if [ "$NOBACKUP" = 1 ]; then echo
+    else echo " Opam $OPAMV was backed up."
+    fi
+    exit 0
+fi
+
+#if [ -e "$TMP/$OPAM_BIN" ] && ! check_sha512 "$TMP/$OPAM_BIN" || [ ! -e "$TMP/$OPAM_BIN" ]; then
+    download_and_check "$TMP/$OPAM_BIN"
+#else
+#    echo "## Using already downloaded \"$TMP/$OPAM_BIN\""
+#fi
+
+if [ -n "$EXISTING_OPAM" ]; then
+    DEFAULT_BINDIR=$(dirname "$EXISTING_OPAM")
+fi
+
+while true; do
+    printf "## Where should it be installed ? [$DEFAULT_BINDIR] "
+    read BINDIR
+    if [ -z "$BINDIR" ]; then BINDIR="$DEFAULT_BINDIR"; fi
+
+    if [ -d "$BINDIR" ]; then break
+    else
+        printf "## $BINDIR does not exist. Create ? [Y/n] "
+        read R
+        case "$R" in
+            ""|"y"|"Y"|"yes")
+            xsudo mkdir -p $BINDIR
+            break;;
+        esac
+    fi
+done
+
+#if [ -e "$EXISTING_OPAM" ]; then
+#    if [ "$NOBACKUP" = 1 ]; then
+#        xsudo rm -f "$EXISTING_OPAM"
+#    else
+#        xsudo mv "$EXISTING_OPAM" "$EXISTING_OPAM.$EXISTING_OPAMV"
+#        echo "## $EXISTING_OPAM backed up as $(basename $EXISTING_OPAM).$EXISTING_OPAMV"
+#    fi
+#fi
+
+if [ -d "$OPAMROOT" ]; then
+    if [ "$FRESH" = 1 ]; then
+        if [ "$NOBACKUP" = 1 ]; then
+            printf "## This will clear $OPAMROOT. Continue ? [Y/n] "
+            read R
+            case "$R" in
+                ""|"y"|"Y"|"yes")
+                    rm -rf "$OPAMROOT";;
+                *) exit 1
+            esac
+        else
+            mv "$OPAMROOT" "$OPAMROOT.$EXISTING_OPAMV"
+            echo "## $OPAMROOT backed up as $(basename $OPAMROOT).$EXISTING_OPAMV"
+        fi
+        echo "## opam $VERSION installed. Please run 'opam init' to get started"
+    elif [ ! "$NOBACKUP" = 1 ]; then
+        echo "## Backing up $OPAMROOT to $(basename $OPAMROOT).$EXISTING_OPAMV (this may take a while)"
+        if [ -e "$OPAMROOT.$EXISTING_OPAMV" ]; then
+            echo "ERROR: there is already a backup at $OPAMROOT.$EXISTING_OPAMV"
+            echo "Please move it away or run with --no-backup"
+        fi
+        FREE=$(df -k "$OPAMROOT" | awk 'NR>1 {print $4}')
+        NEEDED=$(du -sk "$OPAMROOT" | awk '{print $1}')
+        if ! [ $NEEDED -lt $FREE ]; then
+            echo "Error: not enough free space to backup. You can retry with --no-backup,"
+            echo "--fresh, or remove '$OPAMROOT'"
+            exit 1
+        fi
+        cp -a "$OPAMROOT" "$OPAMROOT.$EXISTING_OPAMV"
+        echo "## $OPAMROOT backed up as $(basename $OPAMROOT).$EXISTING_OPAMV"
+    fi
+    rm -f "$OPAMROOT"/repo/*/*.tar.gz*
+fi
+
+xsudo install -m 755 "$TMP/$OPAM_BIN" "$BINDIR/opam"
+echo "## opam $VERSION installed to $BINDIR"
+
+if [ ! "$FRESH" = 1 ]; then
+    echo "## Converting the opam root format & updating"
+    "$BINDIR/opam" init --reinit -ni
+fi
+
+WHICH=$(command -v opam || echo notfound)
+
+case "$WHICH" in
+    "$BINDIR/opam") ;;
+    notfound) echo "## Remember to add $BINDIR to your PATH";;
+    *)
+        echo "## WARNING: 'opam' command found in PATH does not match the installed one:"
+        echo "   - Installed: '$BINDIR/opam'"
+        echo "   - Found:     '$WHICH'"
+        echo "Make sure to remove the second or fix your PATH to use the new opam"
+        echo
+esac
+
+if [ ! "$NOBACKUP" = 1 ]; then
+    echo "## Run this script again with '--restore $EXISTING_OPAMV' to revert."
+fi
+
+rm -f $TMP/$OPAM_BIN

src/ao_basis/aos.irp.f

@@ -21,6 +21,21 @@ BEGIN_PROVIDER [ integer, ao_shell, (ao_num) ]
    enddo
  enddo
 
+END_PROVIDER
+
+BEGIN_PROVIDER [ integer, ao_first_of_shell, (shell_num) ]
+ implicit none
+ BEGIN_DOC
+ ! Index of the shell to which the AO corresponds
+ END_DOC
+ integer :: i, j, k, n
+ k=1
+ do i=1,shell_num
+   ao_first_of_shell(i) = k
+   n = shell_ang_mom(i)+1
+   k = k+(n*(n+1))/2
+ enddo
+
 END_PROVIDER
 
  BEGIN_PROVIDER [ double precision, ao_coef_normalized, (ao_num,ao_prim_num_max) ]

src/ao_one_e_ints/ao_overlap.irp.f

@@ -54,6 +54,13 @@
         call overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,power_B,overlap_x,overlap_y,overlap_z,overlap,dim1)
         c = ao_coef_normalized_ordered_transp(n,j) * ao_coef_normalized_ordered_transp(l,i)
         ao_overlap(i,j) += c * overlap
+        if(isnan(ao_overlap(i,j)))then
+         print*,'i,j',i,j
+         print*,'l,n',l,n
+         print*,'c,overlap',c,overlap
+         print*,overlap_x,overlap_y,overlap_z
+         stop
+        endif
         ao_overlap_x(i,j) += c * overlap_x
         ao_overlap_y(i,j) += c * overlap_y
         ao_overlap_z(i,j) += c * overlap_z

src/ao_one_e_ints/pot_ao_pseudo_ints.irp.f

@@ -28,6 +28,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals, (ao_num,ao_num)]
 END_PROVIDER
 
 BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
+  use omp_lib
   implicit none
   BEGIN_DOC
   ! Local pseudo-potential
@@ -37,26 +38,57 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
   integer                        :: num_A,num_B
   double precision               :: A_center(3),B_center(3),C_center(3)
   integer                        :: power_A(3),power_B(3)
-  integer                        :: i,j,k,l,n_pt_in,m
+  integer                        :: i,j,k,l,m
   double precision               :: Vloc, Vpseudo
 
-  double precision               :: cpu_1, cpu_2, wall_1, wall_2, wall_0
+  double precision               :: wall_1, wall_2, wall_0
   integer                        :: thread_num
-  integer                        :: omp_get_thread_num
+  double precision               :: c
+  double precision               :: Z
+
+  PROVIDE ao_coef_normalized_ordered_transp
+  PROVIDE pseudo_v_k_transp pseudo_n_k_transp pseudo_klocmax pseudo_dz_k_transp
 
   ao_pseudo_integrals_local = 0.d0
 
   print*, 'Providing the nuclear electron pseudo integrals (local)'
 
-  call wall_time(wall_1)
+  ! Dummy iteration for OpenMP
-  call cpu_time(cpu_1)
+  j=1
+  i=1
+  l=1
+  m=1
+  num_A = ao_nucl(j)
+  power_A(1:3)= ao_power(j,1:3)
+  A_center(1:3) = nucl_coord(num_A,1:3)
+  num_B = ao_nucl(i)
+  power_B(1:3)= ao_power(i,1:3)
+  B_center(1:3) = nucl_coord(num_B,1:3)
+  alpha = ao_expo_ordered_transp(l,j)
+  beta = ao_expo_ordered_transp(m,i)
+  c = 0.d0
+  do  k = 1, nucl_num
+    Z = nucl_charge(k)
 
+    C_center(1:3) = nucl_coord(k,1:3)
+
+    c = c + Vloc(pseudo_klocmax,                                     &
+        pseudo_v_k_transp (1,k),                                     &
+        pseudo_n_k_transp (1,k),                                     &
+        pseudo_dz_k_transp(1,k),                                     &
+        A_center,power_A,alpha,B_center,power_B,beta,C_center)
+
+  enddo
+
+
+  ao_pseudo_integrals_local = 0.d0
+  call wall_time(wall_1)
 
   thread_num = 0
   !$OMP PARALLEL                                                     &
       !$OMP DEFAULT (NONE)                                           &
       !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
-      !$OMP          num_A,num_B,Z,c,n_pt_in,                        &
+      !$OMP          num_A,num_B,Z,c,                                &
       !$OMP          wall_0,wall_2,thread_num)                       &
       !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
       !$OMP         ao_pseudo_integrals_local,nucl_num,nucl_charge,   &
@@ -66,7 +98,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
   !$ thread_num = omp_get_thread_num()
 
   wall_0 = wall_1
-  !$OMP DO SCHEDULE (guided)
+  !$OMP DO
 
   do j = 1, ao_num
 
@@ -85,7 +117,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
 
         do m=1,ao_prim_num(i)
           beta = ao_expo_ordered_transp(m,i)
-          double precision               :: c
           c = 0.d0
 
           if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
@@ -93,7 +124,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
             cycle
           endif
           do  k = 1, nucl_num
-            double precision               :: Z
             Z = nucl_charge(k)
 
             C_center(1:3) = nucl_coord(k,1:3)
@@ -128,6 +158,7 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
 
 
  BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_non_local, (ao_num,ao_num)]
+  use omp_lib
   implicit none
   BEGIN_DOC
   ! Non-local pseudo-potential
@@ -137,25 +168,27 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
   integer                        :: num_A,num_B
   double precision               :: A_center(3),B_center(3),C_center(3)
   integer                        :: power_A(3),power_B(3)
-  integer                        :: i,j,k,l,n_pt_in,m
+  integer                        :: i,j,k,l,m
   double precision               :: Vloc, Vpseudo
-  integer                        :: omp_get_thread_num
 
-  double precision               :: cpu_1, cpu_2, wall_1, wall_2, wall_0
+  double precision               :: wall_1, wall_2, wall_0
   integer                        :: thread_num
+  double precision               :: c
+  double precision               :: Z
 
+  PROVIDE ao_coef_normalized_ordered_transp
+  PROVIDE pseudo_lmax pseudo_kmax pseudo_v_kl_transp pseudo_n_kl_transp pseudo_dz_kl_transp
   ao_pseudo_integrals_non_local = 0.d0
 
   print*, 'Providing the nuclear electron pseudo integrals (non-local)'
 
   call wall_time(wall_1)
-  call cpu_time(cpu_1)
   thread_num = 0
 
   !$OMP PARALLEL                                                     &
       !$OMP DEFAULT (NONE)                                           &
       !$OMP PRIVATE (i,j,k,l,m,alpha,beta,A_center,B_center,C_center,power_A,power_B,&
-      !$OMP          num_A,num_B,Z,c,n_pt_in,                        &
+      !$OMP          num_A,num_B,Z,c,                                &
       !$OMP          wall_0,wall_2,thread_num)                       &
       !$OMP SHARED (ao_num,ao_prim_num,ao_expo_ordered_transp,ao_power,ao_nucl,nucl_coord,ao_coef_normalized_ordered_transp,&
       !$OMP         ao_pseudo_integrals_non_local,nucl_num,nucl_charge,&
@@ -184,7 +217,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
 
         do m=1,ao_prim_num(i)
           beta = ao_expo_ordered_transp(m,i)
-          double precision               :: c
           c = 0.d0
 
           if (dabs(ao_coef_normalized_ordered_transp(l,j)*ao_coef_normalized_ordered_transp(m,i))&
@@ -193,7 +225,6 @@ BEGIN_PROVIDER [ double precision, ao_pseudo_integrals_local, (ao_num,ao_num)]
           endif
 
           do  k = 1, nucl_num
-            double precision               :: Z
             Z = nucl_charge(k)
 
             C_center(1:3) = nucl_coord(k,1:3)

src/ao_one_e_ints/pseudopot.f90

@@ -666,7 +666,7 @@ double precision int_prod_bessel_loc,binom_func,accu,prod,ylm,bigI,arg
  ac=dsqrt((a(1)-c(1))**2+(a(2)-c(2))**2+(a(3)-c(3))**2)
  bc=dsqrt((b(1)-c(1))**2+(b(2)-c(2))**2+(b(3)-c(3))**2)
  arg=g_a*ac**2+g_b*bc**2
- if(arg.gt.-dlog(10.d-20))then
+ if(arg.gt.-dlog(1.d-20))then
    Vloc=0.d0
    return
  endif
@@ -1839,7 +1839,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
     m_1 = m+m+1
     nlm = n+m+l
     pi=dacos(-1.d0)
-    a_over_b_square = (a/b)**2
+    a_over_b_square = (a*a)/(b*b)
 
     ! First term of the sequence
 
@@ -1869,21 +1869,16 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
       qk = dble(q)
       two_qkmp1 = 2.d0*(qk+mk)+1.d0
       do k=0,q-1
-        ! possible FPE here. To be checked
+        if (s_q_k < 1.d-32) then
+          s_q_k = 0.d0
+          exit
+        endif
         s_q_k = two_qkmp1*qk*inverses(k)*s_q_k
-!        if (s_q_k < 1.d-32) then
-!          s_q_k = 0.d0
-!          exit
-!        endif
         sum=sum+s_q_k
         two_qkmp1 = two_qkmp1-2.d0
         qk = qk-1.d0
       enddo
       inverses(q) = a_over_b_square/(dble(q+n+q+n+3) * dble(q+1))
-!      do k=0,q
-!        sum=sum+s_q_k
-!        s_q_k = a_over_b_square * ( dble(2*(q-k+m)+1)*dble(q-k)/(dble(2*(k+n)+3) * dble(k+1)) ) * s_q_k
-!      enddo
 
       int=int+sum
 
@@ -1892,7 +1887,6 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg)
       else
 
         !Compute the s_q+1_0
-!        s_q_0=s_q_0*(2.d0*q+nlm+1)*b**2/((2.d0*(m+q)+3)*4.d0*(q+1)*gam)
         s_q_0=s_q_0*(q+q+nlm+1)*b*b/(dble(8*(m+q)+12)*(q+1)*gam)
 
         if(mod(n+m+l,2).eq.1)s_q_0=s_q_0*dsqrt(pi*.5d0)

src/ao_two_e_ints/map_integrals.irp.f

@@ -327,6 +327,8 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
   implicit none
   BEGIN_DOC
   ! Gets one AO bi-electronic integral from the AO map
+  !
+  ! i,j,k,l in physicist notation <ij|kl>
   END_DOC
   integer, intent(in)            :: i,j,k,l
   integer(key_kind)              :: idx

src/basis/EZFIO.cfg

@@ -39,7 +39,7 @@ interface: ezfio, provider
 
 [shell_prim_index]
 type: integer
-doc: Max number of primitives in a shell
+doc: Index of the first primitive of the shell
 size: (basis.shell_num)
 interface: ezfio, provider
 

src/basis_correction/basis_correction.irp.f

@@ -7,22 +7,10 @@ program basis_correction
   touch read_wf
   no_core_density = .True.
   touch no_core_density
-  provide ao_two_e_integrals_in_map
+  if(io_mo_two_e_integrals .ne. "Read")then
+   provide ao_two_e_integrals_in_map
+  endif
   provide mo_two_e_integrals_in_map
   call print_basis_correction
-!  call print_e_b
 end
 
-subroutine print_e_b
- implicit none
-  print *, 'Hello world'
-  print*,'ecmd_lda_mu_of_r             = ',ecmd_lda_mu_of_r
-  print*,'ecmd_pbe_ueg_mu_of_r         = ',ecmd_pbe_ueg_mu_of_r
-  print*,'ecmd_pbe_ueg_eff_xi_mu_of_r  = ',ecmd_pbe_ueg_eff_xi_mu_of_r
-  print*,''
-  print*,'psi_energy + E^B_LDA         = ',psi_energy + ecmd_lda_mu_of_r
-  print*,'psi_energy + E^B_PBE_UEG     = ',psi_energy + ecmd_pbe_ueg_mu_of_r
-  print*,'psi_energy + E^B_PBE_UEG_Xi  = ',psi_energy + ecmd_pbe_ueg_eff_xi_mu_of_r
-  print*,''
-  print*,'mu_average_prov              = ',mu_average_prov
-end

src/basis_correction/print_routine.irp.f

@@ -38,7 +38,7 @@ subroutine print_basis_correction
     write(*, '(A29,X,I3,X,A3,X,F16.10)') '  ECMD PBE-UEG       , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
    enddo
 
-  else if(mu_of_r_potential.EQ."cas_ful")then
+  else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
    print*, ''
    print*,'Using a CAS-like two-body density to define mu(r)'
    print*,'This assumes that the CAS is a qualitative representation of the wave function ' 

src/basis_correction/print_su_pbe_ot.irp.f

@@ -0,0 +1,28 @@
+program basis_corr_su_pbe_ot
+  implicit none
+  BEGIN_DOC
+! TODO : Put the documentation of the program here
+  END_DOC
+  read_wf = .True.
+  touch read_wf
+  no_core_density = .True.
+  touch no_core_density
+  if(io_mo_two_e_integrals .ne. "Read")then
+   provide ao_two_e_integrals_in_map
+  endif
+  provide mo_two_e_integrals_in_map
+  call print_su_pbe_ot
+ 
+end
+
+subroutine print_su_pbe_ot
+ implicit none
+ integer :: istate 
+ do istate = 1, N_states
+  write(*, '(A29,X,I3,X,A3,X,F16.10)') '  ECMD PBE-UEG       , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate)
+ enddo
+ do istate = 1, N_states
+  write(*, '(A29,X,I3,X,A3,X,F16.10)') '  ECMD SU-PBE-OT     , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate)
+ enddo
+
+end

src/becke_numerical_grid/EZFIO.cfg

@@ -33,3 +33,34 @@ doc: Number of angular grid points given from input. Warning, this number cannot
 interface: ezfio,provider,ocaml
 default: 1202
 
+
+[extra_grid_type_sgn]
+type: integer
+doc: Type of extra_grid used for the Becke's numerical extra_grid. Can be, by increasing accuracy: [ 0 | 1 | 2 | 3 ]
+interface: ezfio,provider,ocaml
+default: 0
+
+[thresh_extra_grid]
+type: double precision
+doc: threshold on the weight of a given extra_grid point
+interface: ezfio,provider,ocaml
+default: 1.e-20
+
+[my_extra_grid_becke]
+type: logical
+doc: if True, the number of angular and radial extra_grid points are read from EZFIO
+interface: ezfio,provider,ocaml
+default: False
+
+[my_n_pt_r_extra_grid]
+type: integer
+doc: Number of radial extra_grid points given from input
+interface: ezfio,provider,ocaml
+default: 300
+
+[my_n_pt_a_extra_grid]
+type: integer
+doc: Number of angular extra_grid points given from input. Warning, this number cannot be any integer. See file list_angular_extra_grid
+interface: ezfio,provider,ocaml
+default: 1202
+

src/becke_numerical_grid/angular_extra_grid.irp.f

@@ -0,0 +1,104 @@
+
+ BEGIN_PROVIDER [double precision, angular_quadrature_points_extra, (n_points_extra_integration_angular,3) ]
+&BEGIN_PROVIDER [double precision, weights_angular_points_extra, (n_points_extra_integration_angular)]
+  implicit none
+  BEGIN_DOC
+  ! weights and grid points_extra for the integration on the angular variables on
+  ! the unit sphere centered on (0,0,0)
+  ! According to the LEBEDEV scheme
+  END_DOC
+
+  include 'constants.include.F'
+  integer                        :: i
+  double precision               :: accu
+  double precision               :: degre_rad
+  double precision               :: x(n_points_extra_integration_angular)
+  double precision               :: y(n_points_extra_integration_angular)
+  double precision               :: z(n_points_extra_integration_angular)
+  double precision               :: w(n_points_extra_integration_angular)
+
+  degre_rad = pi/180.d0
+  accu = 0.d0
+
+  select case (n_points_extra_integration_angular)
+
+
+  case (0006)
+      call LD0006(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0014)
+      call LD0014(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0026)
+      call LD0026(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0038)
+      call LD0038(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0050)
+      call LD0050(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0074)
+      call LD0074(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0086)
+      call LD0086(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0110)
+      call LD0110(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0146)
+      call LD0146(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0170)
+      call LD0170(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0194)
+      call LD0194(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0230)
+      call LD0230(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0266)
+      call LD0266(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0302)
+      call LD0302(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0350)
+      call LD0350(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0434)
+      call LD0434(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0590)
+      call LD0590(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0770)
+      call LD0770(X,Y,Z,W,n_points_extra_integration_angular)
+  case (0974)
+      call LD0974(X,Y,Z,W,n_points_extra_integration_angular)
+  case (1202)
+      call LD1202(X,Y,Z,W,n_points_extra_integration_angular)
+  case (1454)
+      call LD1454(X,Y,Z,W,n_points_extra_integration_angular)
+  case (1730)
+      call LD1730(X,Y,Z,W,n_points_extra_integration_angular)
+  case (2030)
+      call LD2030(X,Y,Z,W,n_points_extra_integration_angular)
+  case (2354)
+      call LD2354(X,Y,Z,W,n_points_extra_integration_angular)
+  case (2702)
+      call LD2702(X,Y,Z,W,n_points_extra_integration_angular)
+  case (3074)
+      call LD3074(X,Y,Z,W,n_points_extra_integration_angular)
+  case (3470)
+      call LD3470(X,Y,Z,W,n_points_extra_integration_angular)
+  case (3890)
+      call LD3890(X,Y,Z,W,n_points_extra_integration_angular)
+  case (4334)
+      call LD4334(X,Y,Z,W,n_points_extra_integration_angular)
+  case (4802)
+      call LD4802(X,Y,Z,W,n_points_extra_integration_angular)
+  case (5294)
+      call LD5294(X,Y,Z,W,n_points_extra_integration_angular)
+  case (5810)
+      call LD5810(X,Y,Z,W,n_points_extra_integration_angular)
+      case default
+      print *, irp_here//': wrong n_points_extra_integration_angular. See in ${QP_ROOT}/src/becke_numerical_grid/list_angular_grid to see the possible angular grid points_extra. Ex: '
+      print *, '[ 50 | 74 | 170 | 194 | 266 | 302 | 590 | 1202 | 2030 | 5810 ]'
+      stop -1
+  end select
+
+  do i = 1, n_points_extra_integration_angular
+    angular_quadrature_points_extra(i,1) = x(i)
+    angular_quadrature_points_extra(i,2) = y(i)
+    angular_quadrature_points_extra(i,3) = z(i)
+    weights_angular_points_extra(i) = w(i) * 4.d0 * pi
+    accu += w(i)
+  enddo
+
+END_PROVIDER

src/becke_numerical_grid/extra_grid.irp.f

@@ -0,0 +1,178 @@
+
+ BEGIN_PROVIDER [integer, n_points_extra_radial_grid]
+&BEGIN_PROVIDER [integer, n_points_extra_integration_angular]
+ implicit none
+ BEGIN_DOC
+ ! n_points_extra_radial_grid = number of radial grid points_extra per atom
+ !
+ ! n_points_extra_integration_angular = number of angular grid points_extra per atom
+ !
+ ! These numbers are automatically set by setting the grid_type_sgn parameter
+ END_DOC
+if(.not.my_extra_grid_becke)then
+ select case (extra_grid_type_sgn)
+    case(0)
+     n_points_extra_radial_grid = 23
+     n_points_extra_integration_angular = 170
+    case(1)
+      n_points_extra_radial_grid = 50
+      n_points_extra_integration_angular = 194
+    case(2)
+      n_points_extra_radial_grid = 75
+      n_points_extra_integration_angular = 302
+    case(3)
+      n_points_extra_radial_grid = 99
+      n_points_extra_integration_angular = 590
+    case default
+      write(*,*) '!!! Quadrature grid not available !!!'
+      stop
+  end select
+else
+ n_points_extra_radial_grid = my_n_pt_r_extra_grid
+ n_points_extra_integration_angular = my_n_pt_a_extra_grid
+endif
+END_PROVIDER
+
+BEGIN_PROVIDER [integer, n_points_extra_grid_per_atom]
+  implicit none
+  BEGIN_DOC
+  ! Number of grid points_extra per atom
+  END_DOC
+  n_points_extra_grid_per_atom = n_points_extra_integration_angular * n_points_extra_radial_grid
+
+END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, grid_points_extra_radial, (n_points_extra_radial_grid)]
+&BEGIN_PROVIDER [double precision, dr_radial_extra_integral]
+
+  implicit none
+  BEGIN_DOC
+  ! points_extra in [0,1] to map the radial integral [0,\infty]
+  END_DOC
+  dr_radial_extra_integral = 1.d0/dble(n_points_extra_radial_grid-1)
+  integer                        :: i
+  do i = 1, n_points_extra_radial_grid
+    grid_points_extra_radial(i) = dble(i-1) * dr_radial_extra_integral
+  enddo
+
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, grid_points_extra_per_atom, (3,n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num)]
+  BEGIN_DOC
+  ! x,y,z coordinates of grid points_extra used for integration in 3d space
+  END_DOC
+  implicit none
+  integer                        :: i,j,k
+  double precision               :: dr,x_ref,y_ref,z_ref
+  double precision               :: knowles_function
+  do i = 1, nucl_num
+    x_ref = nucl_coord(i,1)
+    y_ref = nucl_coord(i,2)
+    z_ref = nucl_coord(i,3)
+    do j = 1, n_points_extra_radial_grid-1
+      double precision               :: x,r
+      ! x value for the mapping of the [0, +\infty] to [0,1]
+      x = grid_points_extra_radial(j)
+
+      ! value of the radial coordinate for the integration
+      r = knowles_function(alpha_knowles(grid_atomic_number(i)),m_knowles,x)
+
+      ! explicit values of the grid points_extra centered around each atom
+      do k = 1, n_points_extra_integration_angular
+        grid_points_extra_per_atom(1,k,j,i) =                              &
+            x_ref + angular_quadrature_points_extra(k,1) * r
+        grid_points_extra_per_atom(2,k,j,i) =                              &
+            y_ref + angular_quadrature_points_extra(k,2) * r
+        grid_points_extra_per_atom(3,k,j,i) =                              &
+            z_ref + angular_quadrature_points_extra(k,3) * r
+      enddo
+    enddo
+  enddo
+END_PROVIDER
+
+BEGIN_PROVIDER [double precision, weight_at_r_extra, (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num) ]
+  BEGIN_DOC
+  ! Weight function at grid points_extra : w_n(r) according to the equation (22)
+  ! of Becke original paper (JCP, 88, 1988)
+  !
+  ! The "n" discrete variable represents the nucleis which in this array is
+  ! represented by the last dimension and the points_extra are labelled by the
+  ! other dimensions.
+  END_DOC
+  implicit none
+  integer                        :: i,j,k,l,m
+  double precision               :: r(3)
+  double precision               :: accu,cell_function_becke
+  double precision               :: tmp_array(nucl_num)
+  ! run over all points_extra in space
+  ! that are referred to each atom
+  do j = 1, nucl_num
+    !for each radial grid attached to the "jth" atom
+    do k = 1, n_points_extra_radial_grid -1
+      ! for each angular point attached to the "jth" atom
+      do l = 1, n_points_extra_integration_angular
+        r(1) = grid_points_extra_per_atom(1,l,k,j)
+        r(2) = grid_points_extra_per_atom(2,l,k,j)
+        r(3) = grid_points_extra_per_atom(3,l,k,j)
+        accu = 0.d0
+        ! For each of these points_extra in space, ou need to evaluate the P_n(r)
+        do i = 1, nucl_num
+          ! function defined for each atom "i" by equation (13) and (21) with k == 3
+          tmp_array(i) = cell_function_becke(r,i) ! P_n(r)
+          ! Then you compute the summ the P_n(r) function for each of the "r" points_extra
+          accu += tmp_array(i)
+        enddo
+        accu = 1.d0/accu
+        weight_at_r_extra(l,k,j) = tmp_array(j) * accu
+        if(isnan(weight_at_r_extra(l,k,j)))then
+         print*,'isnan(weight_at_r_extra(l,k,j))'
+         print*,l,k,j
+         accu = 0.d0
+         do i = 1, nucl_num
+           ! function defined for each atom "i" by equation (13) and (21) with k == 3
+           tmp_array(i) = cell_function_becke(r,i) ! P_n(r)
+           print*,i,tmp_array(i)
+           ! Then you compute the summ the P_n(r) function for each of the "r" points_extra
+           accu += tmp_array(i)
+         enddo
+         write(*,'(100(F16.10,X))')tmp_array(j) , accu
+          stop
+        endif
+      enddo
+    enddo
+  enddo
+
+END_PROVIDER
+
+
+BEGIN_PROVIDER [double precision, final_weight_at_r_extra, (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num) ]
+  BEGIN_DOC
+   ! Total weight on each grid point which takes into account all Lebedev, Voronoi and radial weights.
+  END_DOC
+  implicit none
+  integer                        :: i,j,k,l,m
+  double precision               :: r(3)
+  double precision               :: accu,cell_function_becke
+  double precision               :: tmp_array(nucl_num)
+  double precision               :: contrib_integration,x
+  double precision               :: derivative_knowles_function,knowles_function
+  ! run over all points_extra in space
+  do j = 1, nucl_num  ! that are referred to each atom
+    do i = 1, n_points_extra_radial_grid -1 !for each radial grid attached to the "jth" atom
+      x = grid_points_extra_radial(i) ! x value for the mapping of the [0, +\infty] to [0,1]
+      do k = 1, n_points_extra_integration_angular  ! for each angular point attached to the "jth" atom
+        contrib_integration = derivative_knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)&
+            *knowles_function(alpha_knowles(grid_atomic_number(j)),m_knowles,x)**2
+        final_weight_at_r_extra(k,i,j) = weights_angular_points_extra(k)  * weight_at_r_extra(k,i,j) * contrib_integration * dr_radial_extra_integral
+        if(isnan(final_weight_at_r_extra(k,i,j)))then
+         print*,'isnan(final_weight_at_r_extra(k,i,j))' 
+         print*,k,i,j
+         write(*,'(100(F16.10,X))')weights_angular_points_extra(k)  , weight_at_r_extra(k,i,j) , contrib_integration , dr_radial_extra_integral
+         stop 
+        endif
+      enddo
+    enddo
+  enddo
+
+END_PROVIDER
+

src/becke_numerical_grid/extra_grid_vector.irp.f

@@ -0,0 +1,60 @@
+
+BEGIN_PROVIDER [integer, n_points_extra_final_grid]
+  implicit none
+  BEGIN_DOC
+  ! Number of points_extra which are non zero
+  END_DOC
+  integer                        :: i,j,k,l
+  n_points_extra_final_grid = 0
+  do j = 1, nucl_num
+    do i = 1, n_points_extra_radial_grid -1
+      do k = 1, n_points_extra_integration_angular
+        if(dabs(final_weight_at_r_extra(k,i,j)) < thresh_extra_grid)then
+          cycle
+        endif
+        n_points_extra_final_grid += 1
+      enddo
+    enddo
+  enddo
+  print*,'n_points_extra_final_grid = ',n_points_extra_final_grid
+  print*,'n max point         = ',n_points_extra_integration_angular*(n_points_extra_radial_grid*nucl_num - 1)
+!  call ezfio_set_becke_numerical_grid_n_points_extra_final_grid(n_points_extra_final_grid)
+END_PROVIDER
+
+ BEGIN_PROVIDER [double precision, final_grid_points_extra, (3,n_points_extra_final_grid)]
+&BEGIN_PROVIDER [double precision, final_weight_at_r_vector_extra, (n_points_extra_final_grid) ]
+&BEGIN_PROVIDER [integer, index_final_points_extra, (3,n_points_extra_final_grid) ]
+&BEGIN_PROVIDER [integer, index_final_points_extra_reverse, (n_points_extra_integration_angular,n_points_extra_radial_grid,nucl_num) ]
+  implicit none
+  BEGIN_DOC
+!  final_grid_points_extra(1:3,j) = (/ x, y, z /) of the jth grid point
+!
+! final_weight_at_r_vector_extra(i) = Total weight function of the ith grid point which contains the Lebedev, Voronoi and radial weights contributions
+!
+! index_final_points_extra(1:3,i) = gives the angular, radial and atomic indices associated to the ith grid point
+!
+! index_final_points_extra_reverse(i,j,k) = index of the grid point having i as angular, j as radial and l as atomic indices
+  END_DOC
+  integer                        :: i,j,k,l,i_count
+  double precision               :: r(3)
+  i_count = 0
+  do j = 1, nucl_num
+    do i = 1, n_points_extra_radial_grid -1
+      do k = 1, n_points_extra_integration_angular
+        if(dabs(final_weight_at_r_extra(k,i,j)) < thresh_extra_grid)then
+          cycle
+        endif
+        i_count += 1
+        final_grid_points_extra(1,i_count) = grid_points_extra_per_atom(1,k,i,j)
+        final_grid_points_extra(2,i_count) = grid_points_extra_per_atom(2,k,i,j)
+        final_grid_points_extra(3,i_count) = grid_points_extra_per_atom(3,k,i,j)
+        final_weight_at_r_vector_extra(i_count) = final_weight_at_r_extra(k,i,j)
+        index_final_points_extra(1,i_count) = k
+        index_final_points_extra(2,i_count) = i
+        index_final_points_extra(3,i_count) = j
+        index_final_points_extra_reverse(k,i,j) = i_count
+      enddo
+    enddo
+  enddo
+
+END_PROVIDER

src/bitmask/modify_bitmasks.irp.f

@@ -143,10 +143,10 @@ subroutine print_generators_bitmasks_holes
      key_tmp(j,1) = generators_bitmask(j,1,i)
      key_tmp(j,2) = generators_bitmask(j,2,i)
    enddo
-   print*,''
+!   print*,''
-   print*,'index hole  = ',i
+!   print*,'index hole  = ',i
-   call print_det(key_tmp,N_int)
+!   call print_det(key_tmp,N_int)
-   print*,''
+!   print*,''
  enddo
  deallocate(key_tmp)
 

src/cas_based_on_top/example.irp.f

@@ -5,6 +5,7 @@ subroutine write_on_top_in_real_space
 ! This routines is a simple example of how to plot the on-top pair density on a simple 1D grid 
  END_DOC
  double precision :: zmax,dz,r(3),on_top_in_r,total_density,zcenter,dist
+ double precision :: core_dens, inact_dens,act_dens(2,1)
 
  integer :: nz,i,istate
  character*(128)                :: output
@@ -15,7 +16,7 @@ subroutine write_on_top_in_real_space
  i_unit_output = getUnitAndOpen(output,'w')
 
 
- zmax = 2.0d0
+ zmax = 5.0d0
  print*,'nucl_coord(1,3) = ',nucl_coord(1,3)
  print*,'nucl_coord(2,3) = ',nucl_coord(2,3)
  dist = dabs(nucl_coord(1,3) - nucl_coord(2,3))
@@ -29,13 +30,14 @@ subroutine write_on_top_in_real_space
  r(3) = zcenter -zmax * 0.5d0                                                                                                                                          
  print*,'r(3)    = ',r(3)
  istate = 1
+
+  write(i_unit_output,*)" z,    on-top(z),    n(z) "
  do i = 1, nz
   call give_on_top_in_r_one_state(r,istate,on_top_in_r)
-  call give_cas_density_in_r(r,total_density)
+  call give_cas_density_in_r(core_dens,inact_dens,act_dens,total_density,r)
   write(i_unit_output,*)r(3),on_top_in_r,total_density
   r(3) += dz
  enddo
 
-
 end
 

src/cipsi/NEED

@@ -1,7 +1,6 @@
 perturbation
 zmq
 mpi
-davidson_undressed
 iterations
 two_body_rdm
 csf

src/cipsi/pt2_stoch_routines.irp.f

@@ -132,6 +132,8 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
   PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
   PROVIDE psi_bilinear_matrix_transp_order psi_selectors_coef_transp psi_det_sorted
   PROVIDE psi_det_hii selection_weight pseudo_sym
+  PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
+  PROVIDE pert_2rdm excitation_beta_max  excitation_alpha_max excitation_max
 
   if (h0_type == 'CFG') then
     PROVIDE psi_configuration_hii det_to_configuration

src/cipsi/stochastic_cipsi.irp.f

@@ -13,7 +13,7 @@ subroutine run_stochastic_cipsi
 
   double precision :: rss
   double precision, external :: memory_of_double
-  PROVIDE H_apply_buffer_allocated
+  PROVIDE H_apply_buffer_allocated distributed_davidson mo_two_e_integrals_in_map
 
   N_iter = 1
   threshold_generators = 1.d0

src/cipsi/zmq_selection.irp.f

@@ -21,7 +21,8 @@ subroutine ZMQ_selection(N_in, pt2_data)
     PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
     PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
     PROVIDE psi_bilinear_matrix_transp_order selection_weight pseudo_sym
-
+    PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
+    PROVIDE pert_2rdm excitation_beta_max  excitation_alpha_max excitation_max
 
     call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
 

src/csf/tree_utils.c

@@ -62,7 +62,8 @@ void getIthBF(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr, i
 
     if(isomo == NSOMOMax){
         if(inode->addr == getaddr){
-            for(int i = NSOMOMax-1; i > -1; i--){
+            int i;
+            for(i = NSOMOMax-1; i > -1; i--){
                 vecBF[i] = inode->cpl;
                 inode = inode->PREV;
             }
@@ -150,7 +151,8 @@ void getIthDet(Node *inode, int isomo, bool foundBF, int NSOMOMax, int getaddr,
 
     if(isomo == NSOMOMax){
         if(inode->addr == getaddr){
-            for(int i = NSOMOMax-1; i > -1; i--){
+            int i;
+            for(i = NSOMOMax-1; i > -1; i--){
                 vecBF[i] = inode->cpl;
                 inode = inode->PREV;
             }
@@ -224,7 +226,8 @@ void getDetlist(Node *inode, int isomo, int NSOMOMax, int *vecBF, int *detlist){
 
     if(isomo == NSOMOMax){
         int idet=0;
-        for(int k=0;k<NSOMOMax;k++){
+        int k;
+        for(k=0;k<NSOMOMax;k++){
             if(vecBF[k] == 1) idet = idet | (1<<(NSOMOMax-1-k));
         }
         detlist[inode->addr]=idet;

src/dav_general_mat/NEED

@@ -0,0 +1 @@
+davidson_undressed

src/dav_general_mat/README.rst

@@ -0,0 +1,13 @@
+===============
+dav_general_mat
+===============
+
+This modules allows to use the Davidson Algorithm for general squared symmetric matrices 
+You have two options : 
+ a)  the routine "davidson_general" to whom you pass the matrix you want to diagonalize
+ b)  the routine "davidson_general_ext_rout" to whom you pass the subroutine that realizes v = H u 
+
+See the routines in "test_dav.irp.f" for a clear example. 
+
+
+

src/dav_general_mat/dav_ext_rout.irp.f

@@ -0,0 +1,447 @@
+
+subroutine davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc)
+  use mmap_module
+  implicit none
+  BEGIN_DOC
+  ! Davidson diagonalization with specific diagonal elements of the H matrix
+  !
+  ! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
+  !
+  ! u_in : guess coefficients on the various states. Overwritten on exit
+  !
+  ! dim_in : leftmost dimension of u_in
+  !
+  ! sze : Number of determinants
+  !
+  ! N_st : Number of eigenstates
+  !
+  ! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
+  !
+  ! Initial guess vectors are not necessarily orthonormal
+  !
+  ! hcalc subroutine to compute W = H U (see routine hcalc_template for template of input/output)
+  END_DOC
+  integer, intent(in)             :: dim_in, sze, N_st, N_st_diag_in
+  double precision,  intent(in)   :: H_jj(sze)
+  double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
+  double precision, intent(out)   :: energies(N_st)
+  external hcalc
+
+  integer                        :: iter, N_st_diag
+  integer                        :: i,j,k,l,m
+  logical, intent(inout)         :: converged
+
+  double precision, external     :: u_dot_v, u_dot_u
+
+  integer                        :: k_pairs, kl
+
+  integer                        :: iter2, itertot
+  double precision, allocatable  :: y(:,:), h(:,:), lambda(:)
+  double precision, allocatable  :: residual_norm(:)
+  character*(16384)              :: write_buffer
+  double precision               :: to_print(2,N_st)
+  double precision               :: cpu, wall
+  integer                        :: shift, shift2, itermax, istate
+  double precision               :: r1, r2, alpha
+  integer                        :: nproc_target
+  integer                        :: order(N_st_diag_in)
+  double precision               :: cmax
+  double precision, allocatable  :: U(:,:), overlap(:,:)!, S_d(:,:)
+  double precision, pointer      :: W(:,:)
+  logical                        :: disk_based
+  double precision               :: energy_shift(N_st_diag_in*davidson_sze_max)
+
+  include 'constants.include.F'
+
+  N_st_diag = N_st_diag_in
+  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
+  if (N_st_diag*3 > sze) then
+    print *,  'error in Davidson :'
+    print *,  'Increase n_det_max_full to ', N_st_diag*3
+    stop -1
+  endif
+
+  itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1
+  itertot = 0
+
+  if (state_following) then
+    allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
+  else
+    allocate(overlap(1,1))  ! avoid 'if' for deallocate
+  endif
+  overlap = 0.d0
+
+  provide threshold_davidson !nthreads_davidson
+  call write_time(6)
+  write(6,'(A)') ''
+  write(6,'(A)') 'Davidson Diagonalization'
+  write(6,'(A)') '------------------------'
+  write(6,'(A)') ''
+
+  ! Find max number of cores to fit in memory
+  ! -----------------------------------------
+
+  nproc_target = nproc
+  double precision :: rss
+  integer :: maxab
+  maxab = sze 
+
+  m=1
+  disk_based = .False.
+  call resident_memory(rss)
+  do
+    r1 = 8.d0 *                                   &! bytes
+         ( dble(sze)*(N_st_diag*itermax)          &! U
+         + 1.d0*dble(sze*m)*(N_st_diag*itermax)  &! W
+         + 2.0d0*(N_st_diag*itermax)**2           &! h,y
+         + 2.d0*(N_st_diag*itermax)               &! s2,lambda
+         + 1.d0*(N_st_diag)                       &! residual_norm
+                                                   ! In H_S2_u_0_nstates_zmq
+         + 3.d0*(N_st_diag*N_det)                 &! u_t, v_t, s_t on collector
+         + 3.d0*(N_st_diag*N_det)                 &! u_t, v_t, s_t on slave
+         + 0.5d0*maxab                            &! idx0 in H_S2_u_0_nstates_openmp_work_*
+         + nproc_target *                         &! In OMP section
+           ( 1.d0*(N_int*maxab)                   &! buffer
+           + 3.5d0*(maxab) )                      &! singles_a, singles_b, doubles, idx
+         ) / 1024.d0**3
+
+    if (nproc_target == 0) then
+      call check_mem(r1,irp_here)
+      nproc_target = 1
+      exit
+    endif
+
+    if (r1+rss < qp_max_mem) then
+      exit
+    endif
+
+    if (itermax > 4) then
+      itermax = itermax - 1
+    else if (m==1.and.disk_based_davidson) then
+      m=0
+      disk_based = .True.
+      itermax = 6
+    else
+      nproc_target = nproc_target - 1
+    endif
+
+  enddo
+  nthreads_davidson = nproc_target
+  TOUCH nthreads_davidson
+  call write_int(6,N_st,'Number of states')
+  call write_int(6,N_st_diag,'Number of states in diagonalization')
+  call write_int(6,sze,'Number of basis functions')
+  call write_int(6,nproc_target,'Number of threads for diagonalization')
+  call write_double(6, r1, 'Memory(Gb)')
+  if (disk_based) then
+    print *, 'Using swap space to reduce RAM'
+  endif
+
+  !---------------
+
+  write(6,'(A)') ''
+  write_buffer = '====='
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================  ==========='
+  enddo
+  write(6,'(A)') write_buffer(1:6+41*N_st)
+  write_buffer = 'Iter'
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//'       Energy         Residual '
+  enddo
+  write(6,'(A)') write_buffer(1:6+41*N_st)
+  write_buffer = '====='
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================  ==========='
+  enddo
+  write(6,'(A)') write_buffer(1:6+41*N_st)
+
+
+!  if (disk_based) then
+!    ! Create memory-mapped files for W and S
+!    type(c_ptr) :: ptr_w, ptr_s
+!    integer :: fd_s, fd_w
+!    call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
+!        8, fd_w, .False., ptr_w)
+!    call mmap(trim(ezfio_work_dir)//'davidson_s', (/int(sze,8),int(N_st_diag*itermax,8)/),&
+!        4, fd_s, .False., ptr_s)
+!    call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
+!    call c_f_pointer(ptr_s, s, (/sze,N_st_diag*itermax/))
+!  else
+    allocate(W(sze,N_st_diag*itermax))
+!  endif
+
+  allocate(                                                          &
+      ! Large
+      U(sze,N_st_diag*itermax),                                      &
+      ! Small
+      h(N_st_diag*itermax,N_st_diag*itermax),                        &
+      y(N_st_diag*itermax,N_st_diag*itermax),                        &
+      residual_norm(N_st_diag),                                      &
+      lambda(N_st_diag*itermax))
+
+  h = 0.d0
+  U = 0.d0
+  y = 0.d0
+
+
+  ASSERT (N_st > 0)
+  ASSERT (N_st_diag >= N_st)
+  ASSERT (sze > 0)
+
+  ! Davidson iterations
+  ! ===================
+
+  converged = .False.
+
+  ! Initialize from N_st to N_st_diat with gaussian random numbers
+  ! to be sure to have overlap with any eigenvectors
+  do k=N_st+1,N_st_diag
+    u_in(k,k) = 10.d0
+    do i=1,sze
+      call random_number(r1)
+      call random_number(r2)
+      r1 = dsqrt(-2.d0*dlog(r1))
+      r2 = dtwo_pi*r2
+      u_in(i,k) = r1*dcos(r2)
+    enddo
+  enddo
+  ! Normalize all states 
+  do k=1,N_st_diag
+    call normalize(u_in(1,k),sze)
+  enddo
+
+  ! Copy from the guess input "u_in" to the working vectors "U"
+  do k=1,N_st_diag
+    do i=1,sze
+      U(i,k) = u_in(i,k)
+    enddo
+  enddo
+
+
+  do while (.not.converged)
+    itertot = itertot+1
+    if (itertot == 8) then
+      exit
+    endif
+
+    do iter=1,itermax-1
+
+      shift  = N_st_diag*(iter-1)
+      shift2 = N_st_diag*iter
+
+      if ((iter > 1).or.(itertot == 1)) then
+        ! Compute |W_k> = \sum_i |i><i|H|u_k>
+        ! -----------------------------------
+
+         ! Gram-Schmidt to orthogonalize all new guess with the previous vectors 
+          call ortho_qr(U,size(U,1),sze,shift2)
+          call ortho_qr(U,size(U,1),sze,shift2)
+          !    it does W = H U with W(sze,N_st_diag),U(sze,N_st_diag)
+          !    where sze is the size of the vector, N_st_diag is the number of states 
+          call hcalc(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
+      else
+         ! Already computed in update below
+         continue
+      endif
+
+      ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
+      ! -------------------------------------------
+
+      call dgemm('T','N', shift2, shift2, sze,                       &
+          1.d0, U, size(U,1), W, size(W,1),                          &
+          0.d0, h, size(h,1))
+
+      ! Diagonalize h y = lambda y
+      ! ---------------
+
+      call lapack_diag(lambda,y,h,size(h,1),shift2)
+
+      if (state_following) then
+
+        overlap = -1.d0
+        do k=1,shift2
+          do i=1,shift2
+            overlap(k,i) = dabs(y(k,i))
+          enddo
+        enddo
+        do k=1,N_st
+          cmax = -1.d0
+          do i=1,N_st
+            if (overlap(i,k) > cmax) then
+              cmax = overlap(i,k)
+              order(k) = i
+            endif
+          enddo
+          do i=1,N_st_diag
+            overlap(order(k),i) = -1.d0
+          enddo
+        enddo
+        overlap = y
+        do k=1,N_st
+          l = order(k)
+          if (k /= l) then
+            y(1:shift2,k) = overlap(1:shift2,l)
+          endif
+        enddo
+        do k=1,N_st
+          overlap(k,1) = lambda(k)
+        enddo
+        do k=1,N_st
+          l = order(k)
+          if (k /= l) then
+            lambda(k) = overlap(l,1)
+          endif
+        enddo
+
+      endif
+
+
+      ! Express eigenvectors of h in the determinant basis
+      ! --------------------------------------------------
+
+      call dgemm('N','N', sze, N_st_diag, shift2,                    &
+          1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
+      call dgemm('N','N', sze, N_st_diag, shift2,                    &
+          1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
+
+      ! Compute residual vector and davidson step
+      ! -----------------------------------------
+
+      !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
+      do k=1,N_st_diag
+        do i=1,sze
+          U(i,shift2+k) =  &
+            (lambda(k) * U(i,shift2+k) - W(i,shift2+k) )      &
+              /max(H_jj(i) - lambda (k),1.d-2)
+        enddo
+
+        if (k <= N_st) then
+          residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
+          to_print(1,k) = lambda(k) 
+          to_print(2,k) = residual_norm(k)
+        endif
+      enddo
+      !$OMP END PARALLEL DO
+
+
+      if ((itertot>1).and.(iter == 1)) then
+        !don't print 
+        continue
+      else
+        write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
+      endif
+
+      ! Check convergence
+      if (iter > 1) then
+          converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
+      endif   
+      
+
+      do k=1,N_st
+        if (residual_norm(k) > 1.e8) then
+          print *, 'Davidson failed'
+          stop -1
+        endif
+      enddo
+      if (converged) then
+        exit
+      endif
+
+      logical, external :: qp_stop
+      if (qp_stop()) then
+        converged = .True.
+        exit
+      endif
+
+
+    enddo
+
+    call dgemm('N','N', sze, N_st_diag, shift2, 1.d0,      &
+        W, size(W,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
+    do k=1,N_st_diag
+      do i=1,sze
+        W(i,k) = u_in(i,k)
+      enddo
+    enddo
+
+    call dgemm('N','N', sze, N_st_diag, shift2, 1.d0,      &
+        U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
+    do k=1,N_st_diag
+      do i=1,sze
+        U(i,k) = u_in(i,k)
+      enddo
+    enddo
+      call ortho_qr(U,size(U,1),sze,N_st_diag)
+      call ortho_qr(U,size(U,1),sze,N_st_diag)
+    do j=1,N_st_diag
+      k=1
+      do while ((k<sze).and.(U(k,j) == 0.d0))
+        k = k+1
+      enddo
+      if (U(k,j) * u_in(k,j) < 0.d0) then
+        do i=1,sze
+          W(i,j) = -W(i,j)
+        enddo
+      endif
+    enddo
+  enddo
+
+  do k=1,N_st
+    energies(k) = lambda(k)
+  enddo
+  write_buffer = '====='
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================  ==========='
+  enddo
+  write(6,'(A)') trim(write_buffer)
+  write(6,'(A)') ''
+  call write_time(6)
+
+    deallocate(W)
+
+  deallocate (                                                       &
+      residual_norm,                                                 &
+      U, h,                                                 &
+      y,                                                             &
+      lambda                                                         &
+      )
+  deallocate(overlap)
+  FREE nthreads_davidson
+end
+
+subroutine hcalc_template(v,u,N_st,sze)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Template of routine for the application of H
+  !
+  ! Here, it is done with the Hamiltonian matrix 
+  !
+  ! on the set of determinants of psi_det 
+  !
+  ! Computes $v = H | u \rangle$ 
+  !
+  END_DOC
+  integer, intent(in)              :: N_st,sze
+  double precision, intent(in)     :: u(sze,N_st)
+  double precision, intent(inout)  :: v(sze,N_st)
+  integer :: i,j,istate
+  v = 0.d0
+  do istate = 1, N_st
+   do i = 1, sze
+    do j = 1, sze
+      v(i,istate) += H_matrix_all_dets(j,i) * u(j,istate)
+    enddo
+   enddo
+   do i = 1, sze
+    v(i,istate) += u(i,istate) * nuclear_repulsion
+   enddo
+  enddo
+end
+
+
+
+
+
+

src/dav_general_mat/dav_general.irp.f

@@ -0,0 +1,435 @@
+
+subroutine davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,h_mat)
+  use mmap_module
+  implicit none
+  BEGIN_DOC
+  ! Davidson diagonalization with specific diagonal elements of the H matrix
+  !
+  ! H_jj : specific diagonal H matrix elements to diagonalize de Davidson
+  !
+  ! u_in : guess coefficients on the various states. Overwritten on exit
+  !
+  ! dim_in : leftmost dimension of u_in
+  !
+  ! sze : Number of determinants
+  !
+  ! N_st : Number of eigenstates
+  !
+  ! N_st_diag_in : Number of states in which H is diagonalized. Assumed > sze
+  !
+  ! Initial guess vectors are not necessarily orthonormal
+  END_DOC
+  integer, intent(in)             :: dim_in, sze, N_st, N_st_diag_in
+  double precision,  intent(in)   :: H_jj(sze),h_mat(sze,sze)
+  double precision, intent(inout) :: u_in(dim_in,N_st_diag_in)
+  double precision, intent(out)   :: energies(N_st)
+
+  integer                        :: iter, N_st_diag
+  integer                        :: i,j,k,l,m
+  logical, intent(inout)         :: converged
+
+  double precision, external     :: u_dot_v, u_dot_u
+
+  integer                        :: k_pairs, kl
+
+  integer                        :: iter2, itertot
+  double precision, allocatable  :: y(:,:), h(:,:), lambda(:)
+  double precision               :: diag_h_mat_elem
+  double precision, allocatable  :: residual_norm(:)
+  character*(16384)              :: write_buffer
+  double precision               :: to_print(2,N_st)
+  double precision               :: cpu, wall
+  integer                        :: shift, shift2, itermax, istate
+  double precision               :: r1, r2, alpha
+  integer                        :: nproc_target
+  integer                        :: order(N_st_diag_in)
+  double precision               :: cmax
+  double precision, allocatable  :: U(:,:), overlap(:,:)!, S_d(:,:)
+  double precision, pointer      :: W(:,:)
+  logical                        :: disk_based
+  double precision               :: energy_shift(N_st_diag_in*davidson_sze_max)
+
+  include 'constants.include.F'
+
+  N_st_diag = N_st_diag_in
+  !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda
+  if (N_st_diag*3 > sze) then
+    print *,  'error in Davidson :'
+    print *,  'Increase n_det_max_full to ', N_st_diag*3
+    stop -1
+  endif
+
+  itermax = max(2,min(davidson_sze_max, sze/N_st_diag))+1
+  itertot = 0
+
+  if (state_following) then
+    allocate(overlap(N_st_diag*itermax, N_st_diag*itermax))
+  else
+    allocate(overlap(1,1))  ! avoid 'if' for deallocate
+  endif
+  overlap = 0.d0
+
+  provide threshold_davidson !nthreads_davidson
+  call write_time(6)
+  write(6,'(A)') ''
+  write(6,'(A)') 'Davidson Diagonalization'
+  write(6,'(A)') '------------------------'
+  write(6,'(A)') ''
+
+  ! Find max number of cores to fit in memory
+  ! -----------------------------------------
+
+  nproc_target = nproc
+  double precision :: rss
+  integer :: maxab
+  maxab = sze 
+
+  m=1
+  disk_based = .False.
+  call resident_memory(rss)
+  do
+    r1 = 8.d0 *                                   &! bytes
+         ( dble(sze)*(N_st_diag*itermax)          &! U
+         + 1.d0*dble(sze*m)*(N_st_diag*itermax)  &! W
+         + 2.0d0*(N_st_diag*itermax)**2           &! h,y
+         + 2.d0*(N_st_diag*itermax)               &! s2,lambda
+         + 1.d0*(N_st_diag)                       &! residual_norm
+                                                   ! In H_S2_u_0_nstates_zmq
+         + 3.d0*(N_st_diag*N_det)                 &! u_t, v_t, s_t on collector
+         + 3.d0*(N_st_diag*N_det)                 &! u_t, v_t, s_t on slave
+         + 0.5d0*maxab                            &! idx0 in H_S2_u_0_nstates_openmp_work_*
+         + nproc_target *                         &! In OMP section
+           ( 1.d0*(N_int*maxab)                   &! buffer
+           + 3.5d0*(maxab) )                      &! singles_a, singles_b, doubles, idx
+         ) / 1024.d0**3
+
+    if (nproc_target == 0) then
+      call check_mem(r1,irp_here)
+      nproc_target = 1
+      exit
+    endif
+
+    if (r1+rss < qp_max_mem) then
+      exit
+    endif
+
+    if (itermax > 4) then
+      itermax = itermax - 1
+    else if (m==1.and.disk_based_davidson) then
+      m=0
+      disk_based = .True.
+      itermax = 6
+    else
+      nproc_target = nproc_target - 1
+    endif
+
+  enddo
+  nthreads_davidson = nproc_target
+  TOUCH nthreads_davidson
+  call write_int(6,N_st,'Number of states')
+  call write_int(6,N_st_diag,'Number of states in diagonalization')
+  call write_int(6,sze,'Number of basis functions')
+  call write_int(6,nproc_target,'Number of threads for diagonalization')
+  call write_double(6, r1, 'Memory(Gb)')
+  if (disk_based) then
+    print *, 'Using swap space to reduce RAM'
+  endif
+
+  !---------------
+
+  write(6,'(A)') ''
+  write_buffer = '====='
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================  ==========='
+  enddo
+  write(6,'(A)') write_buffer(1:6+41*N_st)
+  write_buffer = 'Iter'
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//'       Energy         Residual '
+  enddo
+  write(6,'(A)') write_buffer(1:6+41*N_st)
+  write_buffer = '====='
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================  ==========='
+  enddo
+  write(6,'(A)') write_buffer(1:6+41*N_st)
+
+
+!  if (disk_based) then
+!    ! Create memory-mapped files for W and S
+!    type(c_ptr) :: ptr_w, ptr_s
+!    integer :: fd_s, fd_w
+!    call mmap(trim(ezfio_work_dir)//'davidson_w', (/int(sze,8),int(N_st_diag*itermax,8)/),&
+!        8, fd_w, .False., ptr_w)
+!    call mmap(trim(ezfio_work_dir)//'davidson_s', (/int(sze,8),int(N_st_diag*itermax,8)/),&
+!        4, fd_s, .False., ptr_s)
+!    call c_f_pointer(ptr_w, w, (/sze,N_st_diag*itermax/))
+!    call c_f_pointer(ptr_s, s, (/sze,N_st_diag*itermax/))
+!  else
+    allocate(W(sze,N_st_diag*itermax))
+!  endif
+
+  allocate(                                                          &
+      ! Large
+      U(sze,N_st_diag*itermax),                                      &
+      ! Small
+      h(N_st_diag*itermax,N_st_diag*itermax),                        &
+      y(N_st_diag*itermax,N_st_diag*itermax),                        &
+      residual_norm(N_st_diag),                                      &
+      lambda(N_st_diag*itermax))
+
+  h = 0.d0
+  U = 0.d0
+  y = 0.d0
+
+
+  ASSERT (N_st > 0)
+  ASSERT (N_st_diag >= N_st)
+  ASSERT (sze > 0)
+
+  ! Davidson iterations
+  ! ===================
+
+  converged = .False.
+
+  ! Initialize from N_st to N_st_diat with gaussian random numbers
+  ! to be sure to have overlap with any eigenvectors
+  do k=N_st+1,N_st_diag
+    u_in(k,k) = 10.d0
+    do i=1,sze
+      call random_number(r1)
+      call random_number(r2)
+      r1 = dsqrt(-2.d0*dlog(r1))
+      r2 = dtwo_pi*r2
+      u_in(i,k) = r1*dcos(r2)
+    enddo
+  enddo
+  ! Normalize all states 
+  do k=1,N_st_diag
+    call normalize(u_in(1,k),sze)
+  enddo
+
+  ! Copy from the guess input "u_in" to the working vectors "U"
+  do k=1,N_st_diag
+    do i=1,sze
+      U(i,k) = u_in(i,k)
+    enddo
+  enddo
+
+
+  do while (.not.converged)
+    itertot = itertot+1
+    if (itertot == 8) then
+      exit
+    endif
+
+    do iter=1,itermax-1
+
+      shift  = N_st_diag*(iter-1)
+      shift2 = N_st_diag*iter
+
+      if ((iter > 1).or.(itertot == 1)) then
+        ! Compute |W_k> = \sum_i |i><i|H|u_k>
+        ! -----------------------------------
+
+         ! Gram-Smitt to orthogonalize all new guess with the previous vectors 
+          call ortho_qr(U,size(U,1),sze,shift2)
+          call ortho_qr(U,size(U,1),sze,shift2)
+
+!            call H_S2_u_0_nstates_openmp(W(1,shift+1),U(1,shift+1),N_st_diag,sze)
+            call hpsi(W(1,shift+1),U(1,shift+1),N_st_diag,sze,h_mat)
+      else
+         ! Already computed in update below
+         continue
+      endif
+
+      ! Compute h_kl = <u_k | W_l> = <u_k| H |u_l>
+      ! -------------------------------------------
+
+      call dgemm('T','N', shift2, shift2, sze,                       &
+          1.d0, U, size(U,1), W, size(W,1),                          &
+          0.d0, h, size(h,1))
+
+      ! Diagonalize h y = lambda y
+      ! ---------------
+
+      call lapack_diag(lambda,y,h,size(h,1),shift2)
+
+      if (state_following) then
+
+        overlap = -1.d0
+        do k=1,shift2
+          do i=1,shift2
+            overlap(k,i) = dabs(y(k,i))
+          enddo
+        enddo
+        do k=1,N_st
+          cmax = -1.d0
+          do i=1,N_st
+            if (overlap(i,k) > cmax) then
+              cmax = overlap(i,k)
+              order(k) = i
+            endif
+          enddo
+          do i=1,N_st_diag
+            overlap(order(k),i) = -1.d0
+          enddo
+        enddo
+        overlap = y
+        do k=1,N_st
+          l = order(k)
+          if (k /= l) then
+            y(1:shift2,k) = overlap(1:shift2,l)
+          endif
+        enddo
+        do k=1,N_st
+          overlap(k,1) = lambda(k)
+        enddo
+        do k=1,N_st
+          l = order(k)
+          if (k /= l) then
+            lambda(k) = overlap(l,1)
+          endif
+        enddo
+
+      endif
+
+
+      ! Express eigenvectors of h in the determinant basis
+      ! --------------------------------------------------
+
+      call dgemm('N','N', sze, N_st_diag, shift2,                    &
+          1.d0, U, size(U,1), y, size(y,1), 0.d0, U(1,shift2+1), size(U,1))
+      call dgemm('N','N', sze, N_st_diag, shift2,                    &
+          1.d0, W, size(W,1), y, size(y,1), 0.d0, W(1,shift2+1), size(W,1))
+
+      ! Compute residual vector and davidson step
+      ! -----------------------------------------
+
+      !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
+      do k=1,N_st_diag
+        do i=1,sze
+          U(i,shift2+k) =  &
+            (lambda(k) * U(i,shift2+k) - W(i,shift2+k) )      &
+              /max(H_jj(i) - lambda (k),1.d-2)
+        enddo
+
+        if (k <= N_st) then
+          residual_norm(k) = u_dot_u(U(1,shift2+k),sze)
+          to_print(1,k) = lambda(k) 
+          to_print(2,k) = residual_norm(k)
+        endif
+      enddo
+      !$OMP END PARALLEL DO
+
+
+      if ((itertot>1).and.(iter == 1)) then
+        !don't print 
+        continue
+      else
+        write(*,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter-1, to_print(1:2,1:N_st)
+      endif
+
+      ! Check convergence
+      if (iter > 1) then
+          converged = dabs(maxval(residual_norm(1:N_st))) < threshold_davidson
+      endif   
+      
+
+      do k=1,N_st
+        if (residual_norm(k) > 1.e8) then
+          print *, 'Davidson failed'
+          stop -1
+        endif
+      enddo
+      if (converged) then
+        exit
+      endif
+
+      logical, external :: qp_stop
+      if (qp_stop()) then
+        converged = .True.
+        exit
+      endif
+
+
+    enddo
+
+    call dgemm('N','N', sze, N_st_diag, shift2, 1.d0,      &
+        W, size(W,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
+    do k=1,N_st_diag
+      do i=1,sze
+        W(i,k) = u_in(i,k)
+      enddo
+    enddo
+
+    call dgemm('N','N', sze, N_st_diag, shift2, 1.d0,      &
+        U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
+    do k=1,N_st_diag
+      do i=1,sze
+        U(i,k) = u_in(i,k)
+      enddo
+    enddo
+      call ortho_qr(U,size(U,1),sze,N_st_diag)
+      call ortho_qr(U,size(U,1),sze,N_st_diag)
+    do j=1,N_st_diag
+      k=1
+      do while ((k<sze).and.(U(k,j) == 0.d0))
+        k = k+1
+      enddo
+      if (U(k,j) * u_in(k,j) < 0.d0) then
+        do i=1,sze
+          W(i,j) = -W(i,j)
+        enddo
+      endif
+    enddo
+  enddo
+
+  do k=1,N_st
+    energies(k) = lambda(k)
+  enddo
+  write_buffer = '====='
+  do i=1,N_st
+    write_buffer = trim(write_buffer)//' ================  ==========='
+  enddo
+  write(6,'(A)') trim(write_buffer)
+  write(6,'(A)') ''
+  call write_time(6)
+
+    deallocate(W)
+
+  deallocate (                                                       &
+      residual_norm,                                                 &
+      U, h,                                                 &
+      y,                                                             &
+      lambda                                                         &
+      )
+  deallocate(overlap)
+  FREE nthreads_davidson
+end
+
+subroutine hpsi(v,u,N_st,sze,h_mat)
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Computes $v = H | u \rangle$ and 
+  END_DOC
+  integer, intent(in)              :: N_st,sze
+  double precision, intent(in)     :: u(sze,N_st),h_mat(sze,sze)
+  double precision, intent(inout)  :: v(sze,N_st)
+  integer :: i,j,istate
+  v = 0.d0
+  do istate = 1, N_st
+   do i = 1, sze
+    do j = 1, sze
+      v(i,istate) += h_mat(j,i) * u(j,istate)
+    enddo
+   enddo
+  enddo
+end
+
+
+
+
+
+

src/dav_general_mat/test_dav.irp.f

@@ -0,0 +1,48 @@
+program test_dav
+  implicit none
+  BEGIN_DOC
+! TODO : Put the documentation of the program here
+  END_DOC
+  print *, 'Hello world'
+  read_wf = .True.
+  touch read_wf
+  PROVIDE threshold_davidson nthreads_davidson
+  call routine
+end
+
+subroutine routine
+ implicit none
+ double precision, allocatable :: u_in(:,:), H_jj(:), energies(:),h_mat(:,:)
+ integer :: dim_in,sze,N_st,N_st_diag_in,dressing_state
+ logical :: converged 
+ integer :: i,j
+ external hcalc_template
+ N_st = N_states
+ N_st_diag_in = N_states_diag
+ sze = N_det
+ dim_in = sze
+ dressing_state = 0
+ !!!! MARK THAT u_in mut dimensioned with "N_st_diag_in" as a second dimension 
+ allocate(u_in(dim_in,N_st_diag_in),H_jj(sze),h_mat(sze,sze),energies(N_st))
+ u_in = 0.d0
+ do i = 1, N_st
+  u_in(1,i) = 1.d0
+ enddo
+ !!! Matrix "h_mat" is the matrix we want to diagonalize with the first routine 
+ !!! "davidson_general" 
+ do i = 1, sze
+  do j = 1, sze
+   h_mat(j,i) = H_matrix_all_dets(j,i)
+  enddo
+  H_jj(i) = H_mat(i,i) + nuclear_repulsion
+  h_mat(i,i) = H_mat(i,i) + nuclear_repulsion
+ enddo
+ provide nthreads_davidson
+ call davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,h_mat)
+ print*,'energies = ',energies 
+ !!! hcalc_template is the routine that computes v = H u 
+ !!! and you can use the routine "davidson_general_ext_rout" 
+ call davidson_general_ext_rout(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,hcalc_template)
+ print*,'energies = ',energies 
+end
+

src/davidson/EZFIO.cfg

@@ -34,6 +34,12 @@ doc: If |true|, a memory-mapped file may be used to store the W and S2 vectors i
 default: True
 interface: ezfio,provider,ocaml
 
+[csf_based]
+type: logical
+doc: If |true|, use the CSF-based algorithm
+default: False
+interface: ezfio,provider,ocaml
+
 [distributed_davidson]
 type: logical
 doc: If |true|, use the distributed algorithm
@@ -52,3 +58,8 @@ doc: Maximum number of determinants where |H| is fully diagonalized
 interface: ezfio,provider,ocaml
 default: 1000
 
+[without_diagonal]
+type: logical
+doc: If |true|, don't use denominator
+default: False
+interface: ezfio,provider,ocaml

src/davidson/diagonalization_hcsf_dressed.irp.f

@@ -447,14 +447,24 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
       ! Compute residual vector and davidson step
       ! -----------------------------------------
 
-      !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
+      if (without_diagonal) then
-      do k=1,N_st_diag
+        !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
-        do i=1,sze
+        do k=1,N_st_diag
-           U(i,k) =  (lambda(k) * U(i,k) - W(i,k) )      &
+          do i=1,sze
-              /max(H_jj(i) - lambda (k),1.d-2)
+             U(i,k) =  (lambda(k) * U(i,k) - W(i,k) )      &
+                /max(H_jj(i) - lambda (k),1.d-2)
+          enddo
         enddo
-      enddo
+        !$OMP END PARALLEL DO
-      !$OMP END PARALLEL DO
+      else
+        !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k)
+        do k=1,N_st_diag
+          do i=1,sze
+             U(i,k) =  (lambda(k) * U(i,k) - W(i,k) )  
+          enddo
+        enddo
+        !$OMP END PARALLEL DO
+      endif
 
       do k=1,N_st
         residual_norm(k) = u_dot_u(U(1,k),sze)

src/davidson/diagonalize_ci.irp.f

@@ -42,7 +42,7 @@ END_PROVIDER
    logical                        :: converged
    logical                        :: do_csf
 
-   PROVIDE threshold_davidson nthreads_davidson
+   PROVIDE threshold_davidson nthreads_davidson distributed_davidson
    ! Guess values for the "N_states" states of the |CI| eigenvectors
    do j=1,min(N_states,N_det)
      do i=1,N_det
@@ -56,9 +56,7 @@ END_PROVIDER
      enddo
    enddo
 
-!   Deactivated temporarily: bug in N_csf
+   do_csf = s2_eig .and. only_expected_s2 .and. csf_based
-!   do_csf = s2_eig .and. only_expected_s2 .and. (expected_s2 == 0.d0)
-   do_csf = .False.
 
    if (diag_algorithm == "Davidson") then
 

src/davidson/u0_h_u0.irp.f

@@ -46,7 +46,7 @@ subroutine u_0_H_u_0(e_0,u_0,n,keys_tmp,Nint,N_st,sze)
   do i=1,N_st
     norm = u_dot_u(u_0(1,i),n)
     if (norm /= 0.d0) then
-      e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
+      e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n) / dsqrt(norm)
     else
       e_0(i) = 0.d0
     endif

src/davidson/u0_hs2_u0.irp.f

@@ -75,8 +75,8 @@ subroutine u_0_HS2_u_0(e_0,s_0,u_0,n,keys_tmp,Nint,N_st,sze)
   do i=1,N_st
     norm = u_dot_u(u_0(1,i),n)
     if (norm /= 0.d0) then
-      e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)
+      e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),n)/norm
-      s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)
+      s_0(i) = u_dot_v(s_vec(1,i),u_0(1,i),n)/norm
     else
       e_0(i) = 0.d0
       s_0(i) = 0.d0

src/davidson_dressed/diagonalize_ci.irp.f

@@ -60,9 +60,11 @@ END_PROVIDER
         CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
       enddo
     enddo
+    logical :: converged
+    converged = .False.
     call davidson_diag_HS2(psi_det,CI_eigenvectors_dressed, CI_eigenvectors_s2_dressed,&
         size(CI_eigenvectors_dressed,1), CI_electronic_energy_dressed,&
-        N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1)
+        N_det,min(N_det,N_states),min(N_det,N_states_diag),N_int,1,converged)
 
   else if (diag_algorithm == "Lapack") then
 
@@ -156,7 +158,8 @@ subroutine diagonalize_CI_dressed
 !  eigenstates of the CI matrix
   END_DOC
   integer :: i,j
-  PROVIDE delta_ij
+!  PROVIDE delta_ij
+  PROVIDE dressing_column_h 
   do j=1,N_states
     do i=1,N_det
       psi_coef(i,j) = CI_eigenvectors_dressed(i,j)

src/density_for_dft/density_for_dft.irp.f

@@ -41,7 +41,11 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_alpha_for_dft, (mo_num,mo_num, N_s
      elec_alpha_valence(istate) += one_e_dm_mo_alpha_for_dft(i,i,istate)
     enddo
     elec_alpha_valence(istate) = elec_alpha_frozen_num/elec_alpha_valence(istate)
-    one_e_dm_mo_alpha_for_dft(:,:,istate) = one_e_dm_mo_alpha_for_dft(:,:,istate) * elec_alpha_valence(istate)
+    if( dabs(elec_alpha_valence(istate)) .lt.1.d-12)then
+     one_e_dm_mo_alpha_for_dft = 0.d0
+    else
+     one_e_dm_mo_alpha_for_dft(:,:,istate) = one_e_dm_mo_alpha_for_dft(:,:,istate) * elec_alpha_valence(istate)
+    endif
    enddo 
    
   endif
@@ -55,6 +59,7 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
 ! density matrix for beta  electrons in the MO basis used for all DFT calculations based on the density
  END_DOC
  double precision :: delta_beta(mo_num,mo_num,N_states)
+ one_e_dm_mo_beta_for_dft = 0.d0
  if(density_for_dft .EQ. "damping_rs_dft")then
   delta_beta = one_e_dm_mo_beta - data_one_e_dm_beta_mo
   one_e_dm_mo_beta_for_dft = data_one_e_dm_beta_mo + damping_for_rs_dft * delta_beta
@@ -73,6 +78,7 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
   one_e_dm_mo_beta_for_dft(:,:,1) = one_e_dm_mo_beta_average(:,:)
  endif
 
+
  if(no_core_density)then
   integer :: ii,i,j
   do ii = 1, n_core_orb
@@ -82,17 +88,21 @@ BEGIN_PROVIDER [double precision, one_e_dm_mo_beta_for_dft, (mo_num,mo_num, N_st
     one_e_dm_mo_beta_for_dft(i,j,:) = 0.d0
    enddo
   enddo
+  double precision :: elec_beta_valence(N_states),elec_beta_frozen_num
+  integer :: istate 
   if(normalize_dm)then
-   double precision :: elec_beta_valence(N_states),elec_beta_frozen_num
    elec_beta_frozen_num = elec_beta_num - n_core_orb 
    elec_beta_valence = 0.d0
-   integer :: istate 
    do istate = 1, N_states
     do i = 1, mo_num
      elec_beta_valence(istate) += one_e_dm_mo_beta_for_dft(i,i,istate)
     enddo
-    elec_beta_valence(istate) = elec_beta_frozen_num/elec_beta_valence(istate)
+    if(dabs(elec_beta_valence(istate)).lt.1.d-12)then
-    one_e_dm_mo_beta_for_dft(:,:,istate) = one_e_dm_mo_beta_for_dft(:,:,istate) * elec_beta_valence(istate)
+     one_e_dm_mo_beta_for_dft = 0.d0
+    else
+     elec_beta_valence(istate) = elec_beta_frozen_num/elec_beta_valence(istate)
+     one_e_dm_mo_beta_for_dft(:,:,istate) = one_e_dm_mo_beta_for_dft(:,:,istate) * elec_beta_valence(istate)
+    endif
    enddo 
   endif
  endif

src/determinants/density_matrix.irp.f

@@ -262,17 +262,48 @@ subroutine set_natural_mos
      iorb = list_virt(i)
      do j = 1, n_core_inact_act_orb
       jorb = list_core_inact_act(j)
-      if(one_e_dm_mo(iorb,jorb).ne. 0.d0)then
-        print*,'AHAHAH'
-        print*,iorb,jorb,one_e_dm_mo(iorb,jorb)
-        stop
-      endif
      enddo
     enddo
    call mo_as_svd_vectors_of_mo_matrix_eig(one_e_dm_mo,size(one_e_dm_mo,1),mo_num,mo_num,mo_occ,label)
    soft_touch mo_occ
-
 end
+
+subroutine set_natorb_no_ov_rot
+   implicit none
+   BEGIN_DOC
+   ! Set natural orbitals, obtained by diagonalization of the one-body density matrix
+   ! in the |MO| basis
+   END_DOC
+   character*(64)                 :: label
+   double precision, allocatable  :: tmp(:,:)
+   allocate(tmp(mo_num, mo_num))
+   label = "Natural"
+   tmp = one_e_dm_mo
+    integer :: i,j,iorb,jorb
+    do i = 1, n_virt_orb
+     iorb = list_virt(i)
+     do j = 1, n_core_inact_act_orb
+      jorb = list_core_inact_act(j)
+      tmp(iorb, jorb) = 0.d0
+      tmp(jorb, iorb) = 0.d0
+     enddo
+    enddo
+   call mo_as_svd_vectors_of_mo_matrix_eig(tmp,size(tmp,1),mo_num,mo_num,mo_occ,label)
+   soft_touch mo_occ
+end
+
+subroutine save_natural_mos_no_ov_rot
+   implicit none
+   BEGIN_DOC
+   ! Save natural orbitals, obtained by diagonalization of the one-body density matrix in
+   ! the |MO| basis
+   END_DOC
+   call set_natorb_no_ov_rot
+   call nullify_small_elements(ao_num,mo_num,mo_coef,size(mo_coef,1),1.d-10)
+   call orthonormalize_mos
+   call save_mos
+end
+
 subroutine save_natural_mos
    implicit none
    BEGIN_DOC
@@ -384,6 +415,14 @@ END_PROVIDER
 
 END_PROVIDER
 
+BEGIN_PROVIDER [ double precision, one_e_dm_ao, (ao_num, ao_num)]
+ implicit none
+   BEGIN_DOC
+   !  one_e_dm_ao = one_e_dm_ao_alpha + one_e_dm_ao_beta 
+   END_DOC
+    one_e_dm_ao = one_e_dm_ao_alpha + one_e_dm_ao_beta 
+END_PROVIDER 
+
 
 subroutine get_occupation_from_dets(istate,occupation)
   implicit none

src/determinants/dipole_moments.irp.f

@@ -0,0 +1,65 @@
+ BEGIN_PROVIDER [double precision, z_dipole_moment, (N_states)]
+&BEGIN_PROVIDER [double precision, y_dipole_moment, (N_states)]
+&BEGIN_PROVIDER [double precision, x_dipole_moment, (N_states)]
+ implicit none
+ BEGIN_DOC
+ ! blablabla 
+ END_DOC
+ integer :: ipoint,istate,i,j 
+ double precision :: weight, r(3)  
+ double precision :: cpu0,cpu1,nuclei_part_z,nuclei_part_y,nuclei_part_x
+
+ call cpu_time(cpu0)
+ z_dipole_moment = 0.d0
+ y_dipole_moment = 0.d0
+ x_dipole_moment = 0.d0
+ do istate = 1, N_states
+  do i = 1, mo_num  
+   z_dipole_moment(istate) += -(one_e_dm_mo_alpha(i,i,istate)+one_e_dm_mo_beta(i,i,istate)) *  mo_dipole_z(i,i)
+   y_dipole_moment(istate) += -(one_e_dm_mo_alpha(i,i,istate)+one_e_dm_mo_beta(i,i,istate)) *  mo_dipole_y(i,i)
+   x_dipole_moment(istate) += -(one_e_dm_mo_alpha(i,i,istate)+one_e_dm_mo_beta(i,i,istate)) *  mo_dipole_x(i,i)
+   do j = i+1, mo_num  
+    z_dipole_moment(istate) += - 2.d0 * (one_e_dm_mo_alpha(j,i,istate)+one_e_dm_mo_beta(j,i,istate)) *  mo_dipole_z(j,i) 
+    y_dipole_moment(istate) += - 2.d0 * (one_e_dm_mo_alpha(j,i,istate)+one_e_dm_mo_beta(j,i,istate)) *  mo_dipole_y(j,i) 
+    x_dipole_moment(istate) += - 2.d0 * (one_e_dm_mo_alpha(j,i,istate)+one_e_dm_mo_beta(j,i,istate)) *  mo_dipole_x(j,i) 
+   enddo
+  enddo
+ enddo
+ 
+ print*,'electron part for z_dipole = ',z_dipole_moment
+ print*,'electron part for y_dipole = ',y_dipole_moment
+ print*,'electron part for x_dipole = ',x_dipole_moment
+ 
+ nuclei_part_z = 0.d0
+ nuclei_part_y = 0.d0
+ nuclei_part_x = 0.d0
+ do i = 1,nucl_num 
+  nuclei_part_z += nucl_charge(i) * nucl_coord(i,3) 
+  nuclei_part_y += nucl_charge(i) * nucl_coord(i,2) 
+  nuclei_part_x += nucl_charge(i) * nucl_coord(i,1) 
+ enddo
+ print*,'nuclei   part for z_dipole = ',nuclei_part_z
+ print*,'nuclei   part for y_dipole = ',nuclei_part_y
+ print*,'nuclei   part for x_dipole = ',nuclei_part_x
+
+ do istate = 1, N_states
+  z_dipole_moment(istate) += nuclei_part_z
+  y_dipole_moment(istate) += nuclei_part_y
+  x_dipole_moment(istate) += nuclei_part_x
+ enddo
+
+ call cpu_time(cpu1)
+ print*,'Time to provide the dipole moment :',cpu1-cpu0
+END_PROVIDER
+
+
+
+
+ subroutine print_z_dipole_moment_only
+ implicit none
+  print*, ''
+  print*, ''
+  print*,  '****************************************'
+  print*, 'z_dipole_moment                  = ',z_dipole_moment
+  print*,  '****************************************'
+ end

src/determinants/psi_energy_mono_elec.irp.f

@@ -27,3 +27,33 @@
   psi_energy_h_core(i) = psi_energy_h_core(i) * accu
  enddo
 END_PROVIDER
+
+ BEGIN_PROVIDER [ double precision, v_ne_psi_energy, (N_states) ]
+  implicit none
+  integer :: i
+  integer :: j,k
+  double precision :: tmp(mo_num,mo_num),mono_ints(mo_num,mo_num)
+  BEGIN_DOC
+! v_ne_psi_energy = $\langle \Psi | v_ne |\Psi \rangle$
+!
+! computed using the :c:data:`one_e_dm_mo_alpha` +
+! :c:data:`one_e_dm_mo_beta` and :c:data:`mo_one_e_integrals`
+  END_DOC
+  v_ne_psi_energy = 0.d0
+  do i = 1, N_states
+   do j = 1, mo_num
+    do k = 1, mo_num
+     v_ne_psi_energy(i) += mo_integrals_n_e(k,j) * (one_e_dm_mo_alpha(k,j,i) + one_e_dm_mo_beta(k,j,i))
+    enddo
+   enddo
+  enddo
+ double precision :: accu
+ do i = 1, N_states
+  accu = 0.d0
+  do j = 1, mo_num
+   accu += one_e_dm_mo_alpha(j,j,i) + one_e_dm_mo_beta(j,j,i)
+  enddo
+  accu = (elec_alpha_num + elec_beta_num ) / accu
+  v_ne_psi_energy(i) = v_ne_psi_energy(i) * accu
+ enddo
+END_PROVIDER

src/dft_utils_func/on_top_from_ueg.irp.f

@@ -37,13 +37,15 @@ double precision function g0_UEG_mu_inf(rho_a,rho_b)
   rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19
   x = -d2*rs
   if(dabs(x).lt.50.d0)then
-   g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*dexp(x)
+!   g0_UEG_mu_inf= 0.5d0 * (1d0- B*rs + C*rs**2 + D*rs**3 + E*rs**4)*dexp(x)
+   g0_UEG_mu_inf= 0.5d0 * (1d0+ rs* (-B + rs*(C + rs*(D + rs*E))))*dexp(x)
   else
    g0_UEG_mu_inf= 0.d0
   endif
  else
   g0_UEG_mu_inf= 0.d0
  endif
+ g0_UEG_mu_inf = max(g0_UEG_mu_inf,1.d-14)
 
 end
 

src/dft_utils_in_r/ao_in_r.irp.f

@@ -120,43 +120,41 @@
  !$OMP END PARALLEL DO
  END_PROVIDER
 
-
+ BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_bis, (n_points_final_grid,ao_num,3)]
- BEGIN_PROVIDER[double precision, aos_lapl_in_r_array_transp, (n_points_final_grid,ao_num,3)]
- implicit none
- !
- ! aos_lapl_in_r_array_transp(i,j,k)   = value of the kth component of the laplacian of jth ao on the ith grid point
- !
- ! k = 1 : x, k= 2, y, k  3, z
- integer :: i,j,m
- do m = 1, 3
-  do i = 1, n_points_final_grid
-   do j = 1, ao_num
-    aos_lapl_in_r_array_transp(i,j,m) = aos_lapl_in_r_array(j,i,m) 
-   enddo
-  enddo
- enddo
- END_PROVIDER
-
-
- BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom, (ao_num,n_pts_max_per_atom,nucl_num)]
-&BEGIN_PROVIDER[double precision, aos_in_r_array_per_atom_transp, (n_pts_max_per_atom,ao_num,nucl_num)]
  implicit none
  BEGIN_DOC
- ! aos_in_r_array_per_atom(i,j,k)        = value of the ith ao on the jth grid point attached on the kth atom 
+! Transposed gradients 
+! 
  END_DOC
- integer :: i,j,k
+ integer :: i,j,m
  double precision :: aos_array(ao_num), r(3)
- do k = 1, nucl_num
+ double precision :: aos_grad_array(3,ao_num)
-  do i = 1, n_pts_per_atom(k)
+ do m = 1, 3
-   r(1) = final_grid_points_per_atom(1,i,k)
+  do j = 1, ao_num
-   r(2) = final_grid_points_per_atom(2,i,k)
+   do i = 1, n_points_final_grid
-   r(3) = final_grid_points_per_atom(3,i,k)
+    aos_grad_in_r_array_transp_bis(i,j,m) = aos_grad_in_r_array(j,i,m)
-   call give_all_aos_at_r(r,aos_array)
-   do j = 1, ao_num
-    aos_in_r_array_per_atom(j,i,k) = aos_array(j)
-    aos_in_r_array_per_atom_transp(i,j,k) = aos_array(j)
    enddo
   enddo
  enddo
  END_PROVIDER
 
+
+ BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_3, (3,n_points_final_grid,ao_num)]
+ implicit none
+ BEGIN_DOC
+! Transposed gradients 
+! 
+ END_DOC
+ integer :: i,j,m
+ double precision :: aos_array(ao_num), r(3)
+ double precision :: aos_grad_array(3,ao_num)
+ do m = 1, 3
+  do j = 1, ao_num
+   do i = 1, n_points_final_grid
+    aos_grad_in_r_array_transp_3(m,i,j) = aos_grad_in_r_array(j,i,m)
+   enddo
+  enddo
+ enddo
+ END_PROVIDER
+
+

src/dft_utils_in_r/dm_in_r_routines.irp.f

@@ -110,6 +110,62 @@ end
    grad_dm_b *= 2.d0
  end
 
+ subroutine density_and_grad_alpha_beta(r,dm_a,dm_b, grad_dm_a, grad_dm_b)
+ implicit none
+ BEGIN_DOC
+! input:
+!
+! * r(1) ==> r(1) = x, r(2) = y, r(3) = z
+!
+! output:
+!
+! * dm_a = alpha density evaluated at r
+! * dm_b = beta  density evaluated at r
+! * grad_dm_a(1) = X gradient of the alpha density evaluated in r
+! * grad_dm_a(1) = X gradient of the beta  density evaluated in r
+!
+ END_DOC
+ double precision, intent(in)  :: r(3)
+ double precision, intent(out) :: dm_a(N_states),dm_b(N_states)
+ double precision, intent(out) :: grad_dm_a(3,N_states),grad_dm_b(3,N_states)
+ double precision              :: grad_aos_array(3,ao_num)
+ integer :: i,j,istate
+ double precision  :: aos_array(ao_num),aos_array_bis(ao_num),u_dot_v
+ double precision  :: aos_grad_array(ao_num,3), aos_grad_array_bis(ao_num,3)
+
+ call give_all_aos_and_grad_at_r(r,aos_array,grad_aos_array)
+ do i = 1, ao_num
+  do j = 1, 3
+   aos_grad_array(i,j) =  grad_aos_array(j,i)
+  enddo
+ enddo
+
+ do istate = 1, N_states
+   ! alpha density
+   ! aos_array_bis = \rho_ao * aos_array
+   call dsymv('U',ao_num,1.d0,one_e_dm_alpha_ao_for_dft(1,1,istate),size(one_e_dm_alpha_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
+   dm_a(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+
+   ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
+   grad_dm_a(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
+   grad_dm_a(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
+   grad_dm_a(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
+   ! aos_grad_array_bis = \rho_ao * aos_grad_array
+
+   ! beta density
+   call dsymv('U',ao_num,1.d0,one_e_dm_beta_ao_for_dft(1,1,istate),size(one_e_dm_beta_ao_for_dft,1),aos_array,1,0.d0,aos_array_bis,1)
+   dm_b(istate) = u_dot_v(aos_array,aos_array_bis,ao_num)
+
+   ! grad_dm(1) = \sum_i aos_grad_array(i,1) * aos_array_bis(i)
+   grad_dm_b(1,istate) = u_dot_v(aos_grad_array(1,1),aos_array_bis,ao_num)
+   grad_dm_b(2,istate) = u_dot_v(aos_grad_array(1,2),aos_array_bis,ao_num)
+   grad_dm_b(3,istate) = u_dot_v(aos_grad_array(1,3),aos_array_bis,ao_num)
+   ! aos_grad_array_bis = \rho_ao * aos_grad_array
+ enddo
+   grad_dm_a *= 2.d0
+   grad_dm_b *= 2.d0
+ end
+
 
 
  subroutine density_and_grad_lapl_alpha_beta_and_all_aos_and_grad_aos_at_r(r,dm_a,dm_b, grad_dm_a, grad_dm_b, lapl_dm_a, lapl_dm_b, aos_array, grad_aos_array, lapl_aos_array)

src/dft_utils_in_r/mo_in_r.irp.f

@@ -79,7 +79,7 @@
  END_DOC
  integer :: m
  integer  :: i,j
- mos_grad_in_r_array = 0.d0
+ mos_grad_in_r_array_tranp = 0.d0
  do i = 1, n_points_final_grid
   do j = 1, mo_num
    do m = 1, 3
@@ -89,6 +89,24 @@
  enddo
  END_PROVIDER
 
+ BEGIN_PROVIDER[double precision, mos_grad_in_r_array_transp_bis, (n_points_final_grid,mo_num,3)]
+ implicit none
+ BEGIN_DOC
+! Transposed gradients 
+! 
+ END_DOC
+ integer :: i,j,m
+ do m = 1, 3
+  do j = 1, mo_num
+   do i = 1, n_points_final_grid
+    mos_grad_in_r_array_transp_bis(i,j,m) = mos_grad_in_r_array(j,i,m)
+   enddo
+  enddo
+ enddo
+ END_PROVIDER
+
+
+
  BEGIN_PROVIDER [double precision, alpha_dens_kin_in_r, (n_points_final_grid)]
 &BEGIN_PROVIDER [double precision, beta_dens_kin_in_r, (n_points_final_grid)]
  implicit none
@@ -115,8 +133,6 @@
  BEGIN_DOC
  ! mos_lapl_in_r_array(i,j,k)          = value of the kth component of the laplacian of ith mo on the jth grid point
  !
- ! mos_lapl_in_r_array_transp(i,j,k)   = value of the kth component of the laplacian of jth mo on the ith grid point
- !
  ! k = 1 : x, k= 2, y, k  3, z
  END_DOC
  integer :: m
@@ -127,3 +143,41 @@
  END_PROVIDER
 
 
+ BEGIN_PROVIDER[double precision, mos_lapl_in_r_array_tranp,(3,mo_num,n_points_final_grid)]
+ implicit none
+ BEGIN_DOC
+ ! mos_lapl_in_r_array_transp(i,j,k)   = value of the kth component of the laplient of jth mo on the ith grid point
+ !
+ ! k = 1 : x, k= 2, y, k  3, z
+ END_DOC
+ integer :: m
+ integer  :: i,j
+ mos_lapl_in_r_array_tranp = 0.d0
+ do i = 1, n_points_final_grid
+  do j = 1, mo_num
+   do m = 1, 3
+     mos_lapl_in_r_array_tranp(m,j,i) = mos_lapl_in_r_array(j,i,m)
+   enddo
+  enddo
+ enddo
+ END_PROVIDER
+
+ BEGIN_PROVIDER[double precision, mos_grad_in_r_array_transp_3, (3,n_points_final_grid,mo_num)]
+ implicit none
+ BEGIN_DOC
+! Transposed gradients 
+! 
+ END_DOC
+ integer :: i,j,m
+ double precision :: mos_array(mo_num), r(3)
+ double precision :: mos_grad_array(3,mo_num)
+ do m = 1, 3
+  do j = 1, mo_num
+   do i = 1, n_points_final_grid
+    mos_grad_in_r_array_transp_3(m,i,j) = mos_grad_in_r_array(j,i,m)
+   enddo
+  enddo
+ enddo
+ END_PROVIDER
+
+

src/dressing/dressing_vector.irp.f

@@ -3,6 +3,7 @@
  implicit none
  BEGIN_DOC
  ! \Delta_{state-specific}. \Psi
+ ! Diagonal element is divided by 2 because Delta = D + D^t
  END_DOC
 
  integer :: i,ii,k,j, l

src/fci/NEED

@@ -1,3 +1,4 @@
 cipsi
+davidson_undressed
 selectors_full
 generators_full

src/mo_basis/mos_in_r.irp.f

@@ -12,18 +12,18 @@ subroutine give_all_mos_and_grad_at_r(r,mos_array,mos_grad_array)
  implicit none
  double precision, intent(in) :: r(3)
  double precision, intent(out) :: mos_array(mo_num)
- double precision, intent(out) :: mos_grad_array(mo_num,3)
+ double precision, intent(out) :: mos_grad_array(3,mo_num)
  integer :: i,j,k
- double precision :: aos_array(ao_num),aos_grad_array(ao_num,3)
+ double precision :: aos_array(ao_num),aos_grad_array(3,ao_num)
  call give_all_aos_and_grad_at_r(r,aos_array,aos_grad_array)
  mos_array=0d0
  mos_grad_array=0d0
  do j = 1, mo_num
   do k=1, ao_num
    mos_array(j) += mo_coef(k,j)*aos_array(k)
-   mos_grad_array(j,1) += mo_coef(k,j)*aos_grad_array(k,1)
+   mos_grad_array(1,j) += mo_coef(k,j)*aos_grad_array(1,k)
-   mos_grad_array(j,2) += mo_coef(k,j)*aos_grad_array(k,2)
+   mos_grad_array(2,j) += mo_coef(k,j)*aos_grad_array(2,k)
-   mos_grad_array(j,3) += mo_coef(k,j)*aos_grad_array(k,3)
+   mos_grad_array(3,j) += mo_coef(k,j)*aos_grad_array(3,k)
   enddo
  enddo
 end
@@ -33,9 +33,9 @@ subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_la
  implicit none
  double precision, intent(in) :: r(3)
  double precision, intent(out) :: mos_array(mo_num)
- double precision, intent(out) :: mos_grad_array(mo_num,3),mos_lapl_array(mo_num,3)
+ double precision, intent(out) :: mos_grad_array(3,mo_num),mos_lapl_array(3,mo_num)
  integer :: i,j,k
- double precision :: aos_array(ao_num),aos_grad_array(ao_num,3),aos_lapl_array(ao_num,3)
+ double precision :: aos_array(ao_num),aos_grad_array(3,ao_num),aos_lapl_array(3,ao_num)
  call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
  mos_array      = 0.d0
  mos_grad_array = 0.d0
@@ -43,12 +43,12 @@ subroutine give_all_mos_and_grad_and_lapl_at_r(r,mos_array,mos_grad_array,mos_la
  do j = 1, mo_num
   do k=1, ao_num
    mos_array(j)        += mo_coef(k,j) * aos_array(k)
-   mos_grad_array(j,1) += mo_coef(k,j) * aos_grad_array(k,1)
+   mos_grad_array(1,j) += mo_coef(k,j) * aos_grad_array(1,k)
-   mos_grad_array(j,2) += mo_coef(k,j) * aos_grad_array(k,2)
+   mos_grad_array(2,j) += mo_coef(k,j) * aos_grad_array(2,k)
-   mos_grad_array(j,3) += mo_coef(k,j) * aos_grad_array(k,3)
+   mos_grad_array(3,j) += mo_coef(k,j) * aos_grad_array(3,k)
-   mos_lapl_array(j,1) += mo_coef(k,j) * aos_lapl_array(k,1)
+   mos_lapl_array(1,j) += mo_coef(k,j) * aos_lapl_array(1,k)
-   mos_lapl_array(j,2) += mo_coef(k,j) * aos_lapl_array(k,2)
+   mos_lapl_array(2,j) += mo_coef(k,j) * aos_lapl_array(2,k)
-   mos_lapl_array(j,3) += mo_coef(k,j) * aos_lapl_array(k,3)
+   mos_lapl_array(3,j) += mo_coef(k,j) * aos_lapl_array(3,k)
   enddo
  enddo
 end

src/mo_guess/h_core_guess_routine.irp.f

@@ -10,5 +10,5 @@ subroutine hcore_guess
                                      size(mo_one_e_integrals,2),label,1,.false.)
   call nullify_small_elements(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-12 )
   call save_mos
-  SOFT_TOUCH mo_coef mo_label
+  TOUCH mo_coef mo_label
 end

src/mo_one_e_ints/mo_overlap.irp.f

@@ -1,4 +1,3 @@
-
 BEGIN_PROVIDER [ double precision, mo_overlap,(mo_num,mo_num) ]
   implicit none
   BEGIN_DOC

src/mo_two_e_erf_ints/core_quantities_erf.irp.f

@@ -7,7 +7,7 @@ BEGIN_PROVIDER [double precision, core_energy_erf]
  core_energy_erf = 0.d0
  do i = 1, n_core_orb
   j = list_core(i)
-  core_energy_erf += 2.d0 * mo_one_e_integrals(j,j) + mo_two_e_int_erf_jj(j,j)
+  core_energy_erf +=  mo_two_e_int_erf_jj(j,j)
   do k = i+1, n_core_orb
    l = list_core(k)
    core_energy_erf += 2.d0 * (2.d0 * mo_two_e_int_erf_jj(j,l) - mo_two_e_int_erf_jj_exchange(j,l))

src/mo_two_e_ints/four_idx_novvvv.irp.f

@@ -51,6 +51,13 @@ end
 
 
 subroutine four_idx_novvvv
+  print*,'********'
+  print*,'********'
+  print*,'********'
+  print*,'WARNING :: Using four_idx_novvvv, and we are not sure that this routine is not bugged ...'
+  print*,'********'
+  print*,'********'
+  print*,'********'
   use map_module
   implicit none
   BEGIN_DOC

src/mo_two_e_ints/map_integrals.irp.f

@@ -296,6 +296,8 @@ end
  ! If true, the excitation is banned in the selection. Useful with local MOs.
  END_DOC
  banned_excitation = .False.
+ use_banned_excitation = .False.
+
  integer :: i,j, icount
  integer(key_kind)              :: idx
  double precision :: tmp

src/mo_two_e_ints/mo_bi_integrals.irp.f

@@ -50,7 +50,8 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
   call cpu_time(cpu_1)
 
   if(no_vvvv_integrals)then
-    call four_idx_novvvv
+!    call four_idx_novvvv
+    call four_idx_novvvv_old
   else
     call add_integrals_to_map(full_ijkl_bitmask_4)
   endif

src/mo_two_e_ints/no_vvvv.irp.f

@@ -0,0 +1,88 @@
+
+subroutine four_idx_novvvv_old
+  use map_module
+  use bitmasks
+  implicit none
+  BEGIN_DOC
+  ! Retransform MO integrals for next CAS-SCF step
+  END_DOC
+  integer(bit_kind)              :: mask_ijkl(N_int,4)
+  integer(bit_kind)              :: mask_ijk(N_int,3)
+
+  print*,'Using partial transformation'
+  print*,'It will not transform all integrals with at least 3 indices within the virtuals'
+    integer                        :: i,j,k,l
+    !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!  I I I I !!!!!!!!!!!!!!!!!!!!
+    ! (core+inact+act) ^ 4
+    ! <ii|ii>
+    print*, ''
+    print*, '<ii|ii>'
+    do i = 1,N_int
+      mask_ijkl(i,1) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,2) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,3) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,4) =  core_inact_act_bitmask_4(i,1)
+    enddo
+    call add_integrals_to_map(mask_ijkl)
+    !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!  I I V V !!!!!!!!!!!!!!!!!!!!
+    ! (core+inact+act) ^ 2  (virt) ^2
+    ! <iv|iv>  = J_iv
+    print*, ''
+    print*, '<iv|iv>'
+    do i = 1,N_int
+      mask_ijkl(i,1) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,2) =  virt_bitmask(i,1)
+      mask_ijkl(i,3) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,4) =  virt_bitmask(i,1)
+    enddo
+    call add_integrals_to_map(mask_ijkl)
+
+    ! (core+inact+act) ^ 2  (virt) ^2
+    ! <ii|vv> = (iv|iv)
+    print*, ''
+    print*, '<ii|vv>'
+    do i = 1,N_int
+      mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,3) = virt_bitmask(i,1)
+      mask_ijkl(i,4) = virt_bitmask(i,1)
+    enddo
+    call add_integrals_to_map(mask_ijkl)
+    !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! V V V !!!!!!!!!!!!!!!!!!!!!!!
+!    if(.not.no_vvv_integrals)then
+      print*, ''
+      print*, '<rv|sv> and <rv|vs>'
+      do i = 1,N_int
+        mask_ijk(i,1) =  virt_bitmask(i,1)
+        mask_ijk(i,2) =  virt_bitmask(i,1)
+        mask_ijk(i,3) =  virt_bitmask(i,1)
+      enddo
+      call add_integrals_to_map_three_indices(mask_ijk)
+!    endif
+
+    !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!  I I I V !!!!!!!!!!!!!!!!!!!!
+    ! (core+inact+act) ^ 3  (virt) ^1
+    ! <iv|ii>
+    print*, ''
+    print*, '<iv|ii>'
+    do i = 1,N_int
+      mask_ijkl(i,1) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,2) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,3) =  core_inact_act_bitmask_4(i,1)
+      mask_ijkl(i,4) =  virt_bitmask(i,1)
+    enddo
+    call add_integrals_to_map(mask_ijkl)
+    !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!  I V V V !!!!!!!!!!!!!!!!!!!!
+    ! (core+inact+act) ^ 1  (virt) ^3
+    ! <iv|vv>
+!    if(.not.no_ivvv_integrals)then
+      print*, ''
+      print*, '<iv|vv>'
+      do i = 1,N_int
+        mask_ijkl(i,1) =  core_inact_act_bitmask_4(i,1)
+        mask_ijkl(i,2) =  virt_bitmask(i,1)
+        mask_ijkl(i,3) =  virt_bitmask(i,1)
+        mask_ijkl(i,4) =  virt_bitmask(i,1)
+      enddo
+      call add_integrals_to_map_no_exit_34(mask_ijkl)
+end

src/mu_of_r/EZFIO.cfg

@@ -6,7 +6,7 @@ size: (becke_numerical_grid.n_points_final_grid,determinants.n_states)
 
 [mu_of_r_potential]
 type: character*(32)
-doc: type of potential for the mu(r) interaction: can be [ hf| cas_ful | cas_truncated]
+doc: type of potential for the mu(r) interaction: can be [ hf| cas_ful | cas_truncated | pure_act]
 interface: ezfio, provider, ocaml
 default: hf
 

src/mu_of_r/basis_def.irp.f

@@ -76,7 +76,11 @@ BEGIN_PROVIDER [integer, n_basis_orb]
  !
  ! It corresponds to all MOs except those defined as "deleted" 
  END_DOC
- n_basis_orb = n_all_but_del_orb
+ if(mu_of_r_potential == "pure_act")then
+  n_basis_orb = n_act_orb
+ else
+  n_basis_orb = n_all_but_del_orb
+ endif
 END_PROVIDER 
 
 BEGIN_PROVIDER [integer, list_basis, (n_basis_orb)]
@@ -89,9 +93,15 @@ BEGIN_PROVIDER [integer, list_basis, (n_basis_orb)]
  ! It corresponds to all MOs except those defined as "deleted" 
  END_DOC
  integer :: i
- do i = 1, n_all_but_del_orb
+ if(mu_of_r_potential == "pure_act")then
-   list_basis(i) = list_all_but_del_orb(i)
+  do i = 1, n_act_orb
- enddo
+   list_basis(i) = list_act(i)
+  enddo
+ else
+  do i = 1, n_all_but_del_orb
+    list_basis(i) = list_all_but_del_orb(i)
+  enddo
+ endif
 END_PROVIDER 
 
 BEGIN_PROVIDER [double precision, basis_mos_in_r_array, (n_basis_orb,n_points_final_grid)]

src/mu_of_r/f_hf_utils.irp.f

@@ -9,6 +9,7 @@ BEGIN_PROVIDER [double precision, two_e_int_hf_f, (n_basis_orb,n_basis_orb,n_max
  END_DOC
  integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
  double precision :: get_two_e_integral
+ PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals 
  do orb_m = 1, n_max_occ_val_orb_for_hf! electron 1 
   m = list_valence_orb_for_hf(orb_m,1)
   do orb_n = 1, n_max_occ_val_orb_for_hf! electron 2 

src/mu_of_r/f_psi_i_a_v_utils.irp.f

@@ -235,6 +235,7 @@ BEGIN_PROVIDER [double precision, two_e_int_aa_f, (n_basis_orb,n_basis_orb,n_act
  END_DOC
  integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
  double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
+ PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals 
  do orb_m = 1, n_act_orb ! electron 1 
   m = list_act(orb_m)
   do orb_n = 1, n_act_orb ! electron 2 
@@ -264,6 +265,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ia_f, (n_basis_orb,n_basis_orb,n_ina
  END_DOC
  integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
  double precision :: integrals_array(mo_num,mo_num),get_two_e_integral
+ PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals 
  do orb_m = 1, n_act_orb ! electron 1 
   m = list_act(orb_m)
   do orb_n = 1, n_inact_orb ! electron 2 
@@ -293,6 +295,7 @@ BEGIN_PROVIDER [double precision, two_e_int_ii_f, (n_basis_orb,n_basis_orb,n_ina
  END_DOC
  integer :: orb_i,orb_j,i,j,orb_m,orb_n,m,n
  double precision :: get_two_e_integral,integrals_array(mo_num,mo_num)
+ PROVIDE mo_two_e_integrals_in_map mo_integrals_map big_array_exchange_integrals 
  do orb_m = 1, n_inact_orb ! electron 1 
   m = list_inact(orb_m)
   do orb_n = 1, n_inact_orb ! electron 2 

src/mu_of_r/mu_of_r_conditions.irp.f

@@ -26,7 +26,7 @@
   do ipoint = 1, n_points_final_grid
    if(mu_of_r_potential.EQ."hf")then
     mu_of_r_prov(ipoint,istate) =  mu_of_r_hf(ipoint)
-   else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated")then
+   else if(mu_of_r_potential.EQ."cas_ful".or.mu_of_r_potential.EQ."cas_truncated".or.mu_of_r_potential.EQ."pure_act")then
     mu_of_r_prov(ipoint,istate) =  mu_of_r_psi_cas(ipoint,istate)
    else 
     print*,'you requested the following mu_of_r_potential'
@@ -148,3 +148,4 @@
   mu_average_prov(istate) = mu_average_prov(istate) / elec_num_grid_becke(istate)
  enddo
  END_PROVIDER 
+

src/scf_utils/EZFIO.cfg

@@ -50,3 +50,10 @@ type: logical
 doc: If true, leave untouched all the orbitals defined as core and optimize all the orbitals defined as active with qp_set_mo_class
 interface: ezfio,provider,ocaml
 default: False
+
+[no_oa_or_av_opt]
+type: logical
+doc: If true, you set to zero all Fock elements between the orbital set to active and all the other orbitals 
+interface: ezfio,provider,ocaml
+default: False
+

src/scf_utils/diagonalize_fock.irp.f

@@ -31,6 +31,27 @@ BEGIN_PROVIDER [ double precision, eigenvectors_Fock_matrix_mo, (ao_num,mo_num)
       enddo
      enddo
    endif
+   if(no_oa_or_av_opt)then
+     do i = 1, n_act_orb
+       iorb = list_act(i)
+       do j = 1, n_inact_orb
+         jorb = list_inact(j)
+         F(iorb,jorb) = 0.d0
+         F(jorb,iorb) = 0.d0
+       enddo
+       do j = 1, n_virt_orb
+         jorb = list_virt(j)
+         F(iorb,jorb) = 0.d0
+         F(jorb,iorb) = 0.d0
+       enddo
+       do j = 1, n_core_orb
+         jorb = list_core(j)
+         F(iorb,jorb) = 0.d0
+         F(jorb,iorb) = 0.d0                                                                                                                 
+       enddo
+     enddo
+   endif
+
 
    ! Insert level shift here
    do i = elec_beta_num+1, elec_alpha_num

src/scf_utils/fock_matrix.irp.f

@@ -92,6 +92,27 @@
      enddo
    endif
 
+   if(no_oa_or_av_opt)then
+     do i = 1, n_act_orb
+       iorb = list_act(i)
+       do j = 1, n_inact_orb
+         jorb = list_inact(j)
+         Fock_matrix_mo(iorb,jorb) = 0.d0
+         Fock_matrix_mo(jorb,iorb) = 0.d0
+       enddo
+       do j = 1, n_virt_orb
+         jorb = list_virt(j)
+         Fock_matrix_mo(iorb,jorb) = 0.d0
+         Fock_matrix_mo(jorb,iorb) = 0.d0
+       enddo
+       do j = 1, n_core_orb
+         jorb = list_core(j)
+         Fock_matrix_mo(iorb,jorb) = 0.d0
+         Fock_matrix_mo(jorb,iorb) = 0.d0                                                                                                                 
+       enddo
+     enddo
+   endif
+
 END_PROVIDER
 
 

src/tools/fcidump_pyscf.irp.f

@@ -0,0 +1,78 @@
+program fcidump
+  implicit none
+  BEGIN_DOC
+! Produce a regular `FCIDUMP` file from the |MOs| stored in the |EZFIO|
+! directory.
+!
+! To specify an active space, the class of the |MOs| have to set in the
+! |EZFIO| directory (see :ref:`qp_set_mo_class`).
+!
+! The :ref:`fcidump` program supports 3 types of |MO| classes :
+!
+! * the *core* orbitals which are always doubly occupied in the
+!   calculation
+!
+! * the *deleted* orbitals that are never occupied in the calculation
+!
+! * the *active* orbitals that are occupied with a varying number of
+!   electrons
+!
+  END_DOC
+  character*(128) :: output
+  integer :: i_unit_output,getUnitAndOpen
+  output=trim(ezfio_filename)//'.FCIDUMP'
+  i_unit_output = getUnitAndOpen(output,'w')
+
+  integer :: i,j,k,l
+  integer :: i1,j1,k1,l1
+  integer :: i2,j2,k2,l2
+  integer*8 :: m
+  character*(2), allocatable :: A(:)
+
+  write(i_unit_output,*) '&FCI NORB=', n_act_orb, ', NELEC=', elec_num-n_core_orb*2, &
+   ', MS2=', (elec_alpha_num-elec_beta_num), ','
+  allocate (A(n_act_orb))
+  A = '1,'
+  write(i_unit_output,*) 'ORBSYM=', (A(i), i=1,n_act_orb)
+  write(i_unit_output,*) 'ISYM=0,'
+  write(i_unit_output,*) '&end'
+  deallocate(A)
+
+  integer(key_kind), allocatable :: keys(:)
+  double precision, allocatable  :: values(:)
+  integer(cache_map_size_kind)   :: n_elements, n_elements_max
+  PROVIDE mo_two_e_integrals_in_map
+
+  double precision :: get_two_e_integral, integral
+
+  do l=1,n_act_orb
+   l1 = list_act(l)
+   do k=1,n_act_orb
+    k1 = list_act(k)
+    do j=l,n_act_orb
+     j1 = list_act(j)
+     do i=k,n_act_orb
+      i1 = list_act(i)
+       if (i1>=j1) then
+          integral = get_two_e_integral(i1,j1,k1,l1,mo_integrals_map)
+          if (dabs(integral) > mo_integrals_threshold) then
+            write(i_unit_output,*) integral, i,k,j,l
+          endif
+       end if
+     enddo
+    enddo
+   enddo
+  enddo
+
+  do j=1,n_act_orb
+   j1 = list_act(j)
+   do i=j,n_act_orb
+    i1 = list_act(i)
+      integral = mo_one_e_integrals(i1,j1) + core_fock_operator(i1,j1)
+      if (dabs(integral) > mo_integrals_threshold) then
+        write(i_unit_output,*) integral, i,j,0,0
+      endif
+   enddo
+  enddo
+  write(i_unit_output,*) core_energy, 0, 0, 0, 0
+end

src/tools/hcore_guess.irp.f

@@ -0,0 +1,3 @@
+program hcore_guess_prog
+ call hcore_guess
+end

src/tools/huckel_guess.irp.f

@@ -0,0 +1,5 @@
+program pouet
+ implicit none 
+ call huckel_guess
+
+end

src/tools/print_dipole.irp.f

@@ -0,0 +1,5 @@
+program print_dipole
+ implicit none
+ call print_z_dipole_moment_only
+
+end

src/tools/print_var_energy.irp.f

@@ -0,0 +1,11 @@
+program print_var_energy
+ implicit none
+ read_wf = .True.
+ touch read_wf
+ call routine
+end
+
+subroutine routine
+ implicit none
+ print*,'psi_energy = ',psi_energy
+end

src/tools/save_natorb_no_ov_rot.irp.f

@@ -0,0 +1,25 @@
+program save_natorb
+  implicit none
+  BEGIN_DOC
+! Save natural |MOs| into the |EZFIO|.
+!
+! This program reads the wave function stored in the |EZFIO| directory,
+! extracts the corresponding natural orbitals and setd them as the new
+! |MOs|.
+!
+! If this is a multi-state calculation, the density matrix that produces
+! the natural orbitals is obtained from an average of the density
+! matrices of each state with the corresponding
+! :option:`determinants state_average_weight`
+  END_DOC
+  read_wf = .True.
+  touch read_wf
+  call save_natural_mos_no_ov_rot
+  call save_ref_determinant
+  call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('None')
+  call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None')
+  call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None')
+  call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('None')
+  call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None')
+end
+

src/two_body_rdm/EZFIO.cfg

@@ -1,45 +1,21 @@
-[two_rdm_ab_disk]  
-type: double precision
-doc: active part of the two body rdm alpha/beta stored on disk
-interface: ezfio
-size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
-
 [io_two_body_rdm_ab]
 type: Disk_access
 doc: Read/Write the active part of the two-body rdm for alpha/beta electrons from/to disk [ Write | Read | None ]
 interface: ezfio,provider,ocaml
 default: None
 
-[two_rdm_aa_disk]  
-type: double precision
-doc: active part of the two body rdm alpha/alpha stored on disk
-interface: ezfio
-size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
-
 [io_two_body_rdm_aa]
 type: Disk_access
 doc: Read/Write the active part of the two-body rdm for alpha/alpha electrons from/to disk [ Write | Read | None ]
 interface: ezfio,provider,ocaml
 default: None
 
-[two_rdm_bb_disk]  
-type: double precision
-doc: active part of the two body rdm beta/beta stored on disk
-interface: ezfio
-size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
-
 [io_two_body_rdm_bb]
 type: Disk_access
 doc: Read/Write the active part of the two-body rdm for beta/beta electrons from/to disk [ Write | Read | None ]
 interface: ezfio,provider,ocaml
 default: None
 
-[two_rdm_spin_trace_disk]  
-type: double precision
-doc: active part of the two body rdm spin trace stored on disk
-interface: ezfio
-size: (bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,bitmask.n_act_orb,determinants.n_states)
-
 [io_two_body_rdm_spin_trace]
 type: Disk_access
 doc: Read/Write the active part of the two-body rdm for spin trace electrons from/to disk [ Write | Read | None ]

src/two_body_rdm/act_2_rdm.irp.f

@@ -22,6 +22,8 @@
  END_DOC 
  integer :: ispin
  double precision :: wall_1, wall_2
+ character*(128) :: name_file 
+ name_file = 'act_2_rdm_ab_mo'
  ! condition for alpha/beta spin
  print*,''
  print*,'Providing act_2_rdm_ab_mo '
@@ -31,13 +33,13 @@
  call wall_time(wall_1)
  if(read_two_body_rdm_ab)then
   print*,'Reading act_2_rdm_ab_mo from disk ...'
-  call ezfio_get_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
+  call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_ab_mo,name_file)
  else 
   call orb_range_2_rdm_openmp(act_2_rdm_ab_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
  endif
  if(write_two_body_rdm_ab)then
   print*,'Writing act_2_rdm_ab_mo on disk ...'
-  call ezfio_set_two_body_rdm_two_rdm_ab_disk(act_2_rdm_ab_mo)
+  call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_ab_mo,name_file)
   call ezfio_set_two_body_rdm_io_two_body_rdm_ab("Read")
  endif
  call wall_time(wall_2)
@@ -63,18 +65,20 @@
  ! condition for alpha/beta spin
  print*,''
  print*,'Providing act_2_rdm_aa_mo '
+ character*(128) :: name_file 
+ name_file = 'act_2_rdm_aa_mo'
  ispin = 1 
  act_2_rdm_aa_mo = 0.d0
  call wall_time(wall_1)
  if(read_two_body_rdm_aa)then
   print*,'Reading act_2_rdm_aa_mo from disk ...'
-  call ezfio_get_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
+  call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_aa_mo,name_file)
  else 
   call orb_range_2_rdm_openmp(act_2_rdm_aa_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
  endif
  if(write_two_body_rdm_aa)then
   print*,'Writing act_2_rdm_aa_mo on disk ...'
-  call ezfio_set_two_body_rdm_two_rdm_aa_disk(act_2_rdm_aa_mo)
+  call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_aa_mo,name_file)
   call ezfio_set_two_body_rdm_io_two_body_rdm_aa("Read")
  endif
 
@@ -101,18 +105,20 @@
  ! condition for beta/beta spin
  print*,''
  print*,'Providing act_2_rdm_bb_mo '
+ character*(128) :: name_file 
+ name_file = 'act_2_rdm_bb_mo'
  ispin = 2 
  act_2_rdm_bb_mo = 0.d0
  call wall_time(wall_1)
  if(read_two_body_rdm_bb)then
   print*,'Reading act_2_rdm_bb_mo from disk ...'
-  call ezfio_get_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
+  call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_bb_mo,name_file)
  else 
   call orb_range_2_rdm_openmp(act_2_rdm_bb_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
  endif
  if(write_two_body_rdm_bb)then
   print*,'Writing act_2_rdm_bb_mo on disk ...'
-  call ezfio_set_two_body_rdm_two_rdm_bb_disk(act_2_rdm_bb_mo)
+  call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_bb_mo,name_file)
   call ezfio_set_two_body_rdm_io_two_body_rdm_bb("Read")
  endif
 
@@ -138,18 +144,20 @@
  ! condition for beta/beta spin
  print*,''
  print*,'Providing act_2_rdm_spin_trace_mo '
+ character*(128) :: name_file 
+ name_file = 'act_2_rdm_spin_trace_mo'
  ispin = 4 
  act_2_rdm_spin_trace_mo = 0.d0
  call wall_time(wall_1)
  if(read_two_body_rdm_spin_trace)then
   print*,'Reading act_2_rdm_spin_trace_mo from disk ...'
-  call ezfio_get_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
+  call read_array_two_rdm(n_act_orb,N_states,act_2_rdm_spin_trace_mo,name_file)
  else 
   call orb_range_2_rdm_openmp(act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
  endif
  if(write_two_body_rdm_spin_trace)then
   print*,'Writing act_2_rdm_spin_trace_mo on disk ...'
-  call ezfio_set_two_body_rdm_two_rdm_spin_trace_disk(act_2_rdm_spin_trace_mo)
+  call write_array_two_rdm(n_act_orb,n_states,act_2_rdm_spin_trace_mo,name_file)
   call ezfio_set_two_body_rdm_io_two_body_rdm_spin_trace("Read")
  endif
 

src/two_body_rdm/example.irp.f

@@ -15,7 +15,7 @@ subroutine routine_active_only
  double precision :: wee_aa_st_av, rdm_aa_st_av
  double precision :: wee_bb_st_av, rdm_bb_st_av
  double precision :: wee_ab_st_av, rdm_ab_st_av
- double precision :: wee_tot_st_av, rdm_tot_st_av
+ double precision :: wee_tot_st_av, rdm_tot_st_av,spin_trace
  double precision :: wee_aa_st_av_2,wee_ab_st_av_2,wee_bb_st_av_2,wee_tot_st_av_2,wee_tot_st_av_3
 
  wee_ab  = 0.d0
@@ -38,6 +38,27 @@ subroutine routine_active_only
  provide act_2_rdm_ab_mo  act_2_rdm_aa_mo  act_2_rdm_bb_mo  act_2_rdm_spin_trace_mo 
  provide state_av_act_2_rdm_ab_mo  state_av_act_2_rdm_aa_mo  
  provide state_av_act_2_rdm_bb_mo  state_av_act_2_rdm_spin_trace_mo 
+ i = 1
+ j = 2
+! print*,'testing stuffs'
+! istate = 1
+! print*,'alpha/beta'
+! print*,'',j,i,j,i
+! print*,act_2_rdm_ab_mo(j,i,j,i,istate)
+! print*,'',i,j,i,j
+! print*,act_2_rdm_ab_mo(i,j,i,j,istate)
+! print*,'alpha/alpha'
+! print*,'',j,i,j,i
+! print*,act_2_rdm_aa_mo(j,i,j,i,istate)
+! print*,'',i,j,i,j
+! print*,act_2_rdm_aa_mo(i,j,i,j,istate)
+! print*,'spin_trace'
+! print*,'',j,i,j,i
+! print*,act_2_rdm_spin_trace_mo(j,i,j,i,istate)
+! print*,'',i,j,i,j
+! print*,act_2_rdm_spin_trace_mo(i,j,i,j,istate)
+! stop
+!
  print*,'**************************'
  print*,'**************************'
  do istate = 1, N_states
@@ -51,6 +72,19 @@ subroutine routine_active_only
       korb = list_act(k)
       do l = 1, n_act_orb
        lorb = list_act(l)
+       if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate)).gt.1.d-10)then
+        print*,'Error in act_2_rdm_spin_trace_mo'
+        print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l) - act_2_rdm_spin_trace_mo(j,i,l,k)).gt.1.d-10"
+        print*,i,j,k,l
+        print*,act_2_rdm_spin_trace_mo(i,j,k,l,istate),act_2_rdm_spin_trace_mo(j,i,l,k,istate),dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(j,i,l,k,istate))
+       endif
+
+       if(dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate)).gt.1.d-10)then
+        print*,'Error in act_2_rdm_spin_trace_mo'
+        print*,"dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate),istate).gt.1.d-10"
+        print*,i,j,k,l
+        print*,act_2_rdm_spin_trace_mo(i,j,k,l,istate),act_2_rdm_spin_trace_mo(k,l,i,j,istate),dabs(act_2_rdm_spin_trace_mo(i,j,k,l,istate) - act_2_rdm_spin_trace_mo(k,l,i,j,istate))
+       endif
 
        vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)                                 
 
@@ -59,6 +93,17 @@ subroutine routine_active_only
        rdmaa   =  act_2_rdm_aa_mo(l,k,j,i,istate)
        rdmbb   =  act_2_rdm_bb_mo(l,k,j,i,istate)
        rdmtot  =  act_2_rdm_spin_trace_mo(l,k,j,i,istate)
+       spin_trace = rdmaa + rdmbb + rdmab 
+
+       if(dabs(rdmtot- spin_trace).gt.1.d-10)then
+        print*,'Error    in non state average !!!!'
+        print*,l,k,j,i
+        print*,lorb,korb,jorb,iorb
+        print*,spin_trace,rdmtot,dabs(spin_trace - rdmtot)
+        print*,'rdmab,rdmaa,rdmbb'
+        print*, rdmab,rdmaa,rdmbb 
+
+       endif
  
 
        wee_ab(istate)    += vijkl * rdmab
@@ -71,8 +116,8 @@ subroutine routine_active_only
     enddo
    enddo
    wee_aa_st_av_2  += wee_aa(istate)  * state_average_weight(istate)
-   wee_bb_st_av_2  += wee_aa(istate)  * state_average_weight(istate)
+   wee_bb_st_av_2  += wee_bb(istate)  * state_average_weight(istate)
-   wee_ab_st_av_2  += wee_aa(istate)  * state_average_weight(istate)
+   wee_ab_st_av_2  += wee_ab(istate)  * state_average_weight(istate)
    wee_tot_st_av_2 += wee_tot(istate) * state_average_weight(istate)
    wee_tot_st_av_3 += psi_energy_two_e(istate) * state_average_weight(istate)
    print*,''
@@ -87,7 +132,6 @@ subroutine routine_active_only
    print*,'Full energy '
    print*,'psi_energy_two_e(istate)= ',psi_energy_two_e(istate)
   enddo
-
  wee_aa_st_av  = 0.d0
  wee_bb_st_av  = 0.d0
  wee_ab_st_av  = 0.d0
@@ -103,10 +147,30 @@ subroutine routine_active_only
 
      vijkl = get_two_e_integral(lorb,korb,jorb,iorb,mo_integrals_map)                                 
 
+       if(dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(j,i,l,k)).gt.1.d-10)then
+        print*,'Error in state_av_act_2_rdm_spin_trace_mo'
+        print*,"dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(j,i,l,k)).gt.1.d-10"
+        print*,i,j,k,l
+        print*,state_av_act_2_rdm_spin_trace_mo(i,j,k,l),state_av_act_2_rdm_spin_trace_mo(j,i,l,k),dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(j,i,l,k))
+       endif
+
+       if(dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(k,l,i,j)).gt.1.d-10)then
+        print*,'Error in state_av_act_2_rdm_spin_trace_mo'
+        print*,"dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(k,l,i,j)).gt.1.d-10"
+        print*,i,j,k,l
+        print*,state_av_act_2_rdm_spin_trace_mo(i,j,k,l),state_av_act_2_rdm_spin_trace_mo(k,l,i,j),dabs(state_av_act_2_rdm_spin_trace_mo(i,j,k,l) - state_av_act_2_rdm_spin_trace_mo(k,l,i,j))
+       endif
+
      rdm_aa_st_av  = state_av_act_2_rdm_aa_mo(l,k,j,i)
      rdm_bb_st_av  = state_av_act_2_rdm_bb_mo(l,k,j,i)
      rdm_ab_st_av  = state_av_act_2_rdm_ab_mo(l,k,j,i)
+     spin_trace = rdm_aa_st_av + rdm_bb_st_av + rdm_ab_st_av 
      rdm_tot_st_av = state_av_act_2_rdm_spin_trace_mo(l,k,j,i)
+     if(dabs(spin_trace - rdm_tot_st_av).gt.1.d-10)then
+      print*,'Error    !!!!'
+      print*,l,k,j,i
+      print*,spin_trace,rdm_tot_st_av,dabs(spin_trace - rdm_tot_st_av)
+     endif
 
      wee_aa_st_av += vijkl * rdm_aa_st_av
      wee_bb_st_av += vijkl * rdm_bb_st_av

src/two_body_rdm/io_two_rdm.irp.f

@@ -0,0 +1,29 @@
+subroutine write_array_two_rdm(n_orb,nstates,array_tmp,name_file)
+ implicit none
+ integer, intent(in) :: n_orb,nstates
+ character*(128),  intent(in) :: name_file 
+ double precision, intent(in) :: array_tmp(n_orb,n_orb,n_orb,n_orb,nstates)
+
+ character*(128)                :: output
+ integer                        :: i_unit_output,getUnitAndOpen
+ PROVIDE ezfio_filename                                                                                                  
+ output=trim(ezfio_filename)//'/work/'//trim(name_file)
+ i_unit_output = getUnitAndOpen(output,'W')
+ write(i_unit_output)array_tmp
+ close(unit=i_unit_output)
+end
+
+subroutine read_array_two_rdm(n_orb,nstates,array_tmp,name_file)
+ implicit none
+ character*(128)                :: output
+ integer                        :: i_unit_output,getUnitAndOpen
+ integer, intent(in) :: n_orb,nstates
+ character*(128),  intent(in)  :: name_file 
+ double precision, intent(out) :: array_tmp(n_orb,n_orb,n_orb,n_orb,N_states)
+ PROVIDE ezfio_filename                                                                                                  
+ output=trim(ezfio_filename)//'/work/'//trim(name_file)
+ i_unit_output = getUnitAndOpen(output,'R')
+ read(i_unit_output)array_tmp
+ close(unit=i_unit_output)
+end
+

src/two_body_rdm/state_av_act_2rdm.irp.f

@@ -119,7 +119,11 @@
  call wall_time(wall_1)
  double precision :: wall_1, wall_2
  print*,'providing state_av_act_2_rdm_spin_trace_mo '
- call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
+ state_av_act_2_rdm_spin_trace_mo = state_av_act_2_rdm_ab_mo & 
+                                  + state_av_act_2_rdm_aa_mo & 
+                                  + state_av_act_2_rdm_bb_mo   
+
+! call orb_range_2_rdm_state_av_openmp(state_av_act_2_rdm_spin_trace_mo,n_act_orb,n_act_orb,list_act,state_weights,ispin,psi_coef,size(psi_coef,2),size(psi_coef,1))
 
  call wall_time(wall_2)
  print*,'Time to provide state_av_act_2_rdm_spin_trace_mo',wall_2 - wall_1

src/two_rdm_routines/update_rdm.irp.f

@@ -61,14 +61,24 @@
       ! Therefore you don't necessayr have symmetry between electron 1 and 2 
      nkeys += 1
      do istate = 1, N_st
-      values(istate,nkeys) = c_1(istate)
+      values(istate,nkeys) = 0.5d0 * c_1(istate)
      enddo
      keys(1,nkeys) = h1
      keys(2,nkeys) = h2
      keys(3,nkeys) = h1
      keys(4,nkeys) = h2
+
+     nkeys += 1
+     do istate = 1, N_st
+      values(istate,nkeys) = 0.5d0 * c_1(istate)
+     enddo
+     keys(1,nkeys) = h2
+     keys(2,nkeys) = h1
+     keys(3,nkeys) = h2
+     keys(4,nkeys) = h1
     enddo 
    enddo
+
  else if (alpha_alpha)then
   do i = 1, n_occ_ab(1)
    i1 = occ(i,1)
@@ -259,12 +269,20 @@
  if(alpha_beta)then
    nkeys += 1
    do istate = 1, N_st
-    values(istate,nkeys) = c_1(istate) * phase
+    values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
    enddo
    keys(1,nkeys) = h1
    keys(2,nkeys) = h2
    keys(3,nkeys) = p1
    keys(4,nkeys) = p2
+   nkeys += 1
+   do istate = 1, N_st
+    values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+   enddo
+   keys(1,nkeys) = h2
+   keys(2,nkeys) = h1
+   keys(3,nkeys) = p2
+   keys(4,nkeys) = p1 
  else if(spin_trace)then
    nkeys += 1
    do istate = 1, N_st
@@ -278,10 +296,10 @@
    do istate = 1, N_st
     values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
    enddo
-   keys(1,nkeys) = p1
+   keys(1,nkeys) = h2
-   keys(2,nkeys) = p2
+   keys(2,nkeys) = h1
-   keys(3,nkeys) = h1
+   keys(3,nkeys) = p2
-   keys(4,nkeys) = h2 
+   keys(4,nkeys) = p1 
  endif
  end
 
@@ -356,12 +374,20 @@
       h2 = list_orb_reverse(h2)
       nkeys += 1
       do istate = 1, N_st
-       values(istate,nkeys) = c_1(istate) * phase
+       values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
       enddo
       keys(1,nkeys) = h1
       keys(2,nkeys) = h2
       keys(3,nkeys) = p1
       keys(4,nkeys) = h2
+      nkeys += 1
+      do istate = 1, N_st
+       values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+      enddo
+      keys(1,nkeys) = h2
+      keys(2,nkeys) = h1
+      keys(3,nkeys) = h2
+      keys(4,nkeys) = p1
      enddo 
    else 
     ! Mono beta
@@ -377,12 +403,20 @@
       h2 = list_orb_reverse(h2)
       nkeys += 1
       do istate = 1, N_st
-       values(istate,nkeys) = c_1(istate) * phase
+       values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
       enddo
       keys(1,nkeys) = h1
       keys(2,nkeys) = h2
       keys(3,nkeys) = p1
       keys(4,nkeys) = h2
+      nkeys += 1
+      do istate = 1, N_st
+       values(istate,nkeys) = 0.5d0 * c_1(istate) * phase
+      enddo
+      keys(1,nkeys) = h2
+      keys(2,nkeys) = h1
+      keys(3,nkeys) = h2
+      keys(4,nkeys) = p1
      enddo 
    endif
   else if(spin_trace)then

src/two_rdm_routines/update_state_av_rdm.irp.f

@@ -60,11 +60,18 @@
      ! If alpha/beta, electron 1 is alpha, electron 2 is beta
      ! Therefore you don't necessayr have symmetry between electron 1 and 2 
     nkeys += 1
-    values(nkeys) = c_1 
+    values(nkeys) = 0.5d0 * c_1 
     keys(1,nkeys) = h1
     keys(2,nkeys) = h2
     keys(3,nkeys) = h1
     keys(4,nkeys) = h2
+
+    nkeys += 1
+    values(nkeys) = 0.5d0 * c_1 
+    keys(1,nkeys) = h2
+    keys(2,nkeys) = h1
+    keys(3,nkeys) = h2
+    keys(4,nkeys) = h1
    enddo 
   enddo
  else if (alpha_alpha)then
@@ -236,11 +243,17 @@
  p2 = list_orb_reverse(p2)
  if(alpha_beta)then
    nkeys += 1
-   values(nkeys) = c_1 * phase
+   values(nkeys) = 0.5d0 * c_1 * phase
    keys(1,nkeys) = h1
    keys(2,nkeys) = h2
    keys(3,nkeys) = p1
    keys(4,nkeys) = p2
+   nkeys += 1
+   values(nkeys) = 0.5d0 * c_1 * phase
+   keys(1,nkeys) = h2
+   keys(2,nkeys) = h1
+   keys(3,nkeys) = p2
+   keys(4,nkeys) = p1 
  else if(spin_trace)then
    nkeys += 1
    values(nkeys) = 0.5d0 * c_1 * phase
@@ -250,10 +263,10 @@
    keys(4,nkeys) = p2
    nkeys += 1
    values(nkeys) = 0.5d0 * c_1 * phase
-   keys(1,nkeys) = p1
+   keys(1,nkeys) = h2
-   keys(2,nkeys) = p2
+   keys(2,nkeys) = h1
-   keys(3,nkeys) = h1
+   keys(3,nkeys) = p2
-   keys(4,nkeys) = h2 
+   keys(4,nkeys) = p1 
  endif
  end
 
@@ -327,11 +340,17 @@
       if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
       h2 = list_orb_reverse(h2)
       nkeys += 1
-      values(nkeys) = c_1 * phase
+      values(nkeys) = 0.5d0 * c_1 * phase
       keys(1,nkeys) = h1
       keys(2,nkeys) = h2
       keys(3,nkeys) = p1
       keys(4,nkeys) = h2
+      nkeys += 1
+      values(nkeys) = 0.5d0 * c_1 * phase
+      keys(1,nkeys) = h2
+      keys(2,nkeys) = h1
+      keys(3,nkeys) = h2
+      keys(4,nkeys) = p1
      enddo 
    else 
     ! Mono beta
@@ -346,11 +365,17 @@
       if(.not.is_integer_in_string(h2,orb_bitmask,N_int))cycle
       h2 = list_orb_reverse(h2)
       nkeys += 1
-      values(nkeys) = c_1 * phase
+      values(nkeys) = 0.5d0 * c_1 * phase
       keys(1,nkeys) = h1
       keys(2,nkeys) = h2
       keys(3,nkeys) = p1
       keys(4,nkeys) = h2
+      nkeys += 1
+      values(nkeys) = 0.5d0 * c_1 * phase
+      keys(1,nkeys) = h2
+      keys(2,nkeys) = h1
+      keys(3,nkeys) = h2
+      keys(4,nkeys) = p1
      enddo 
    endif
   else if(spin_trace)then

src/utils/constants.include.F

@@ -3,6 +3,7 @@ integer, parameter :: SIMD_vector = 32
 integer, parameter :: N_int_max = 32
 
 double precision, parameter :: pi =  dacos(-1.d0)
+double precision, parameter :: inv_pi =  1.d0/dacos(-1.d0)
 double precision, parameter :: sqpi =  dsqrt(dacos(-1.d0))
 double precision, parameter :: pi_5_2 =  34.9868366552d0
 double precision, parameter :: dfour_pi =  4.d0*dacos(-1.d0)

src/utils/integration.irp.f

@@ -30,7 +30,11 @@ subroutine give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_k,iorder,alph
   ab = alpha * beta
   d_AB = (A_center - B_center) * (A_center - B_center)
   P_center = (alpha * A_center + beta * B_center) * p_inv
-  fact_k = exp(-ab*p_inv * d_AB)
+  if(dabs(ab*p_inv * d_AB).lt.50.d0)then
+   fact_k = exp(-ab*p_inv * d_AB)
+  else
+   fact_k = 0.d0
+  endif
 
   ! Recenter the polynomials P_a and P_b on x
   !DIR$ FORCEINLINE
@@ -51,6 +55,10 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
   !        fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
   !               * [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
   !               * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
+  !
+  ! WARNING ::: IF fact_k is too smal then: 
+  ! returns a "s" function centered in zero
+  ! with an inifinite exponent and a zero polynom coef
   END_DOC
   implicit none
   include 'constants.include.F'
@@ -78,6 +86,13 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
   !DIR$ FORCEINLINE
   call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
   if (fact_k < thresh) then
+    ! IF fact_k is too smal then: 
+    ! returns a "s" function centered in zero
+    ! with an inifinite exponent and a zero polynom coef
+    P_center = 0.d0
+    p = 1.d+15
+    P_new = 0.d0
+    iorder = 0
     fact_k = 0.d0
     return
   endif

src/utils/linear_algebra.irp.f

@@ -1589,9 +1589,9 @@ subroutine restore_symmetry(m,n,A,LDA,thresh)
   thresh2 = dsqrt(thresh)
   call nullify_small_elements(m,n,A,LDA,thresh)
 
-  if (.not.restore_symm) then
+!  if (.not.restore_symm) then
-    return
+!    return
-  endif
+!  endif
 
   ! TODO:  Costs O(n^4), but can be improved to (2 n^2 * log(n)):
   ! - copy all values in a 1D array

src/utils/one_e_integration.irp.f

@@ -15,10 +15,10 @@ double precision function overlap_gaussian_x(A_center,B_center,alpha,beta,power_
   call give_explicit_poly_and_gaussian_x(P_new,P_center,p,fact_p,iorder_p,alpha,&
       beta,power_A,power_B,A_center,B_center,dim)
 
-! if(fact_p.lt.0.000001d0)then
+  if(fact_p.lt.1.d-20)then
-!   overlap_gaussian_x = 0.d0
+    overlap_gaussian_x = 0.d0
-!   return
+    return
-! endif
+  endif
 
   overlap_gaussian_x = 0.d0
   integer                        :: i
@@ -53,13 +53,13 @@ subroutine overlap_gaussian_xyz(A_center,B_center,alpha,beta,power_A,&
   integer                        :: iorder_p(3)
 
   call give_explicit_poly_and_gaussian(P_new,P_center,p,fact_p,iorder_p,alpha,beta,power_A,power_B,A_center,B_center,dim)
-!  if(fact_p.lt.1d-20)then
+   if(fact_p.lt.1d-20)then
-!    overlap_x = 0.d0
+     overlap_x = 1.d-10
-!    overlap_y = 0.d0
+     overlap_y = 1.d-10
-!    overlap_z = 0.d0
+     overlap_z = 1.d-10
-!    overlap = 0.d0
+     overlap = 1.d-10
-!    return
+     return
-!  endif
+   endif
   integer                        :: nmax
   double precision               :: F_integral
   nmax = maxval(iorder_p)

src/utils/util.irp.f

@@ -1,3 +1,15 @@
+double precision function derf_mu_x(mu,x)
+ implicit none
+ include 'utils/constants.include.F'
+ double precision, intent(in) :: mu,x
+  if(dabs(x).gt.1.d-6)then
+   derf_mu_x = derf(mu * x)/x
+  else
+   derf_mu_x =  inv_sq_pi * 2.d0 * mu * (1.d0 - mu*mu*x*x/3.d0)                                                           
+  endif                      
+end    
+
+
 double precision function binom_func(i,j)
   implicit none
   BEGIN_DOC
@@ -288,12 +300,12 @@ subroutine wall_time(t)
 end
 
 BEGIN_PROVIDER [ integer, nproc ]
+  use omp_lib
   implicit none
   BEGIN_DOC
   ! Number of current OpenMP threads
   END_DOC
 
-  integer                        :: omp_get_num_threads
   nproc = 1
   !$OMP PARALLEL
   !$OMP MASTER

src/zmq/utils.irp.f

@@ -127,9 +127,9 @@ function zmq_port(ishift)
   END_DOC
   integer, intent(in)            :: ishift
   character*(8)                  :: zmq_port
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(zmq_port,'(I8)') zmq_port_start+ishift
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
   zmq_port = adjustl(trim(zmq_port))
 end
 
@@ -520,9 +520,9 @@ subroutine new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
 
   zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
   zmq_socket_pull      = new_zmq_pull_socket ()
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(name,'(A,I8.8)') trim(name_in)//'.', icount
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
   sze = len(trim(name))
   zmq_state = trim(name)
   call lowercase(name,sze)
@@ -586,9 +586,9 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in)
   integer, save                  :: icount=0
 
   icount = icount+1
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(name,'(A,I8.8)') trim(name_in)//'.', icount
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
   sze = len(trim(name))
   call lowercase(name,sze)
   if (name /= zmq_state) then
@@ -710,9 +710,9 @@ integer function disconnect_from_taskserver_state(zmq_to_qp_run_socket, worker_i
 
   disconnect_from_taskserver_state = -1
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,*) 'disconnect '//trim(state), worker_id
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
   sze = min(510,len(trim(message)))
   rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
@@ -789,9 +789,9 @@ integer function zmq_abort(zmq_to_qp_run_socket)
   character*(512)                :: message
   zmq_abort = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,*) 'abort '
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
 
   sze = len(trim(message))
@@ -833,9 +833,9 @@ integer function task_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_i
 
   task_done_to_taskserver = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,*) 'task_done '//trim(zmq_state), worker_id, task_id
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
   sze = len(trim(message))
   rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
@@ -868,11 +868,11 @@ integer function tasks_done_to_taskserver(zmq_to_qp_run_socket, worker_id, task_
 
   tasks_done_to_taskserver = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   allocate(character(LEN=64+n_tasks*12) :: message)
   write(fmt,*) '(A,X,A,I10,X,', n_tasks, '(I11,1X))'
   write(message,*) 'task_done '//trim(zmq_state), worker_id, (task_id(k), k=1,n_tasks)
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
   sze = len(trim(message))
   rc = f77_zmq_send(zmq_to_qp_run_socket, trim(message), sze, 0)
@@ -914,9 +914,9 @@ integer function get_task_from_taskserver(zmq_to_qp_run_socket,worker_id,task_id
 
   get_task_from_taskserver = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,*) 'get_task '//trim(zmq_state), worker_id
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
   sze = len(trim(message))
   rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
@@ -977,9 +977,9 @@ integer function get_tasks_from_taskserver(zmq_to_qp_run_socket,worker_id,task_i
 
   get_tasks_from_taskserver = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,'(A,A,X,I10,I10)') 'get_tasks ', trim(zmq_state), worker_id, n_tasks
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
   sze = len(trim(message))
   rc = f77_zmq_send(zmq_to_qp_run_socket, message, sze, 0)
@@ -1079,9 +1079,9 @@ integer function zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,mo
 
   zmq_delete_task = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,*) 'del_task ', zmq_state, task_id
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
   rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
   if (rc /= len(trim(message))) then
     zmq_delete_task = -1
@@ -1121,9 +1121,9 @@ integer function zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending
   endif
   zmq_delete_task_async_send = 0
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(message,*) 'del_task ', zmq_state, task_id
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
   rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
   if (rc /= len(trim(message))) then
     zmq_delete_task_async_send = -1
@@ -1181,10 +1181,10 @@ integer function zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n
 
   allocate(character(LEN=64+n_tasks*12) :: message)
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
   write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
 
   rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
@@ -1230,10 +1230,10 @@ integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_task
 
   allocate(character(LEN=64+n_tasks*12) :: message)
 
-  !$OMP CRITICAL(write)
+  !$OMP CRITICAL
   write(fmt,*) '(A,1X,A,1X,', n_tasks, '(I11,1X))'
   write(message,*) 'del_task '//trim(zmq_state), (task_id(k), k=1,n_tasks)
-  !$OMP END CRITICAL(write)
+  !$OMP END CRITICAL
 
 
   rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)

travis/configuration.sh

@@ -2,7 +2,7 @@
 # Stage 1
 
 # Configure QP2
-./configure --install all --config ./config/travis.cfg || exit -1
+./configure --download all --install all --config ./config/travis.cfg || exit -1
 
 # Create cache
 cd ../