added some orbitals freezing in scf utils

2024-12-21 11:03:29 +01:00 · 2021-05-10 01:31:34 +02:00 · 2021-05-10 01:31:34 +02:00 · 96b9884017
commit 96b9884017
parent a9d23e88f8 6ecb8d1be6
34 changed files with 815 additions and 129 deletions
--- a/config/gfortran_debug.cfg
+++ b/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
 #################
--- a/scripts/opam_installer_no_usr_bin.sh
+++ b/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
--- a/src/ao_one_e_ints/ao_overlap.irp.f
+++ b/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
--- a/src/basis_correction/basis_correction.irp.f
+++ b/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
--- a/src/basis_correction/print_su_pbe_ot.irp.f
+++ b/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
--- a/src/bitmask/modify_bitmasks.irp.f
+++ b/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*,'index hole  = ',i
-   call print_det(key_tmp,N_int)
-   print*,''
+!   print*,''
+!   print*,'index hole  = ',i
+!   call print_det(key_tmp,N_int)
+!   print*,''
 enddo
 deallocate(key_tmp)

--- a/src/cas_based_on_top/example.irp.f
+++ b/src/cas_based_on_top/example.irp.f
@ -5,37 +5,39 @@ 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
 integer                        :: i_unit_output,getUnitAndOpen
 PROVIDE ezfio_filename
 output=trim(ezfio_filename)//'.on_top'
- print*,'output = ',trim(output)                                                                                         
+ print*,'output = ',trim(output)
 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))
- zmax += dist 
+ zmax += dist
 zcenter = (nucl_coord(1,3) + nucl_coord(2,3))*0.5d0
 print*,'zcenter = ',zcenter
 print*,'zmax    = ',zmax
 nz = 1000
 dz = zmax / dble(nz)
- r(:) = 0.d0 
- r(3) = zcenter -zmax * 0.5d0 
+ r(:) = 0.d0
+ 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

--- a/src/density_for_dft/density_for_dft.irp.f
+++ b/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)
-    one_e_dm_mo_beta_for_dft(:,:,istate) = one_e_dm_mo_beta_for_dft(:,:,istate) * elec_beta_valence(istate)
+    if(dabs(elec_beta_valence(istate)).lt.1.d-12)then
+     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
--- a/src/determinants/dipole_moments.irp.f
+++ b/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
--- a/src/determinants/psi_energy_mono_elec.irp.f
+++ b/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
--- a/src/dft_utils_in_r/ao_in_r.irp.f
+++ b/src/dft_utils_in_r/ao_in_r.irp.f
@ -120,43 +120,22 @@
 !$OMP END PARALLEL DO
 END_PROVIDER

-
- 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)]
+ BEGIN_PROVIDER[double precision, aos_grad_in_r_array_transp_bis, (n_points_final_grid,ao_num,3)]
 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
-  do i = 1, n_pts_per_atom(k)
-   r(1) = final_grid_points_per_atom(1,i,k)
-   r(2) = final_grid_points_per_atom(2,i,k)
-   r(3) = final_grid_points_per_atom(3,i,k)
-   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)
+ 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_bis(i,j,m) = aos_grad_in_r_array(j,i,m)
   enddo
  enddo
 enddo
 END_PROVIDER

+
--- a/src/dft_utils_in_r/dm_in_r_routines.irp.f
+++ b/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)
--- a/src/dft_utils_in_r/mo_in_r.irp.f
+++ b/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
@ -115,8 +115,6 @@
 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 +125,21 @@
 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
--- a/src/mo_basis/mos_in_r.irp.f
+++ b/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(j,2) += mo_coef(k,j)*aos_grad_array(k,2)
-   mos_grad_array(j,3) += mo_coef(k,j)*aos_grad_array(k,3)
+   mos_grad_array(1,j) += mo_coef(k,j)*aos_grad_array(1,k)
+   mos_grad_array(2,j) += mo_coef(k,j)*aos_grad_array(2,k)
+   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(j,2) += mo_coef(k,j) * aos_grad_array(k,2)
-   mos_grad_array(j,3) += mo_coef(k,j) * aos_grad_array(k,3)
-   mos_lapl_array(j,1) += mo_coef(k,j) * aos_lapl_array(k,1)
-   mos_lapl_array(j,2) += mo_coef(k,j) * aos_lapl_array(k,2)
-   mos_lapl_array(j,3) += mo_coef(k,j) * aos_lapl_array(k,3)
+   mos_grad_array(1,j) += mo_coef(k,j) * aos_grad_array(1,k)
+   mos_grad_array(2,j) += mo_coef(k,j) * aos_grad_array(2,k)
+   mos_grad_array(3,j) += mo_coef(k,j) * aos_grad_array(3,k)
+   mos_lapl_array(1,j) += mo_coef(k,j) * aos_lapl_array(1,k)
+   mos_lapl_array(2,j) += mo_coef(k,j) * aos_lapl_array(2,k)
+   mos_lapl_array(3,j) += mo_coef(k,j) * aos_lapl_array(3,k)
  enddo
 enddo
 end
--- a/src/mo_guess/h_core_guess_routine.irp.f
+++ b/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
--- a/src/mo_two_e_erf_ints/core_quantities_erf.irp.f
+++ b/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))
--- a/src/mu_of_r/f_hf_utils.irp.f
+++ b/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 
--- a/src/mu_of_r/f_psi_i_a_v_utils.irp.f
+++ b/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 
--- a/src/mu_of_r/mu_of_r_conditions.irp.f
+++ b/src/mu_of_r/mu_of_r_conditions.irp.f
@ -148,3 +148,4 @@
  mu_average_prov(istate) = mu_average_prov(istate) / elec_num_grid_becke(istate)
 enddo
 END_PROVIDER 
+
--- a/src/scf_utils/EZFIO.cfg
+++ b/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
+
--- a/src/scf_utils/diagonalize_fock.irp.f
+++ b/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
--- a/src/scf_utils/fock_matrix.irp.f
+++ b/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


--- a/src/tools/hcore_guess.irp.f
+++ b/src/tools/hcore_guess.irp.f
@ -0,0 +1,3 @@
+program hcore_guess_prog
+ call hcore_guess
+end
--- a/src/tools/huckel_guess.irp.f
+++ b/src/tools/huckel_guess.irp.f
@ -0,0 +1,5 @@
+program pouet
+ implicit none 
+ call huckel_guess
+
+end
--- a/src/tools/print_dipole.irp.f
+++ b/src/tools/print_dipole.irp.f
@ -0,0 +1,5 @@
+program print_dipole
+ implicit none
+ call print_z_dipole_moment_only
+
+end
--- a/src/tools/print_var_energy.irp.f
+++ b/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
--- a/src/two_body_rdm/EZFIO.cfg
+++ b/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 ]
--- a/src/two_body_rdm/act_2_rdm.irp.f
+++ b/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

--- a/src/two_body_rdm/io_two_rdm.irp.f
+++ b/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
+
--- a/src/two_rdm_routines/update_rdm.irp.f
+++ b/src/two_rdm_routines/update_rdm.irp.f
@ -356,12 +356,20 @@
      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 +385,20 @@
      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
--- a/src/two_rdm_routines/update_state_av_rdm.irp.f
+++ b/src/two_rdm_routines/update_state_av_rdm.irp.f
@ -327,11 +327,17 @@
      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 +352,17 @@
      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
--- a/src/utils/integration.irp.f
+++ b/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
@ -78,6 +82,10 @@ 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
+    P_center = 0.d0
+    p = 1.d-10
+    P_new = 0.d0
+    iorder = -1
    fact_k = 0.d0
    return
  endif
--- a/src/utils/one_e_integration.irp.f
+++ b/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
-!   overlap_gaussian_x = 0.d0
-!   return
-! endif
+  if(fact_p.lt.1.d-20)then
+    overlap_gaussian_x = 0.d0
+    return
+  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
-!    overlap_x = 0.d0
-!    overlap_y = 0.d0
-!    overlap_z = 0.d0
-!    overlap = 0.d0
-!    return
-!  endif
+   if(fact_p.lt.1d-20)then
+     overlap_x = 1.d-10
+     overlap_y = 1.d-10
+     overlap_z = 1.d-10
+     overlap = 1.d-10
+     return
+   endif
  integer                        :: nmax
  double precision               :: F_integral
  nmax = maxval(iorder_p)
--- a/src/utils/util.irp.f
+++ b/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