mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-25 05:31:48 +02:00
added some orbitals freezing in scf utils
This commit is contained in:
commit
96b9884017
@ -51,7 +51,8 @@ FCFLAGS : -Ofast
|
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# -g : Extra debugging information
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#
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[DEBUG]
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||||
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
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||||
#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
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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
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# OpenMP flags
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#################
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||||
|
365
scripts/opam_installer_no_usr_bin.sh
Executable file
365
scripts/opam_installer_no_usr_bin.sh
Executable file
@ -0,0 +1,365 @@
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#!/bin/sh
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set -ue
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# (c) Copyright Fabrice Le Fessant INRIA/OCamlPro 2013
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# (c) Copyright Louis Gesbert OCamlPro 2014-2017
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VERSION='2.0.7'
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DEV_VERSION='2.1.0~beta2'
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DEFAULT_BINDIR=/usr/local/bin
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bin_sha512() {
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||||
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
|
@ -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
|
||||
|
@ -7,22 +7,10 @@ program basis_correction
|
||||
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_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
|
||||
|
28
src/basis_correction/print_su_pbe_ot.irp.f
Normal file
28
src/basis_correction/print_su_pbe_ot.irp.f
Normal file
@ -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
|
@ -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)
|
||||
|
||||
|
@ -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
|
||||
|
||||
|
@ -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)
|
||||
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
|
||||
if(normalize_dm)then
|
||||
double precision :: elec_beta_valence(N_states),elec_beta_frozen_num
|
||||
integer :: istate
|
||||
if(normalize_dm)then
|
||||
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
|
||||
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
|
||||
|
65
src/determinants/dipole_moments.irp.f
Normal file
65
src/determinants/dipole_moments.irp.f
Normal file
@ -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
|
@ -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
|
||||
|
@ -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)
|
||||
double precision :: aos_grad_array(3,ao_num)
|
||||
do m = 1, 3
|
||||
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)
|
||||
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
|
||||
|
||||
|
||||
|
@ -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)
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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))
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -148,3 +148,4 @@
|
||||
mu_average_prov(istate) = mu_average_prov(istate) / elec_num_grid_becke(istate)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
@ -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
|
||||
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
||||
|
||||
|
3
src/tools/hcore_guess.irp.f
Normal file
3
src/tools/hcore_guess.irp.f
Normal file
@ -0,0 +1,3 @@
|
||||
program hcore_guess_prog
|
||||
call hcore_guess
|
||||
end
|
5
src/tools/huckel_guess.irp.f
Normal file
5
src/tools/huckel_guess.irp.f
Normal file
@ -0,0 +1,5 @@
|
||||
program pouet
|
||||
implicit none
|
||||
call huckel_guess
|
||||
|
||||
end
|
5
src/tools/print_dipole.irp.f
Normal file
5
src/tools/print_dipole.irp.f
Normal file
@ -0,0 +1,5 @@
|
||||
program print_dipole
|
||||
implicit none
|
||||
call print_z_dipole_moment_only
|
||||
|
||||
end
|
11
src/tools/print_var_energy.irp.f
Normal file
11
src/tools/print_var_energy.irp.f
Normal file
@ -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
|
@ -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 ]
|
||||
|
@ -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
|
||||
|
||||
|
29
src/two_body_rdm/io_two_rdm.irp.f
Normal file
29
src/two_body_rdm/io_two_rdm.irp.f
Normal file
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
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
|
||||
|
@ -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)
|
||||
|
@ -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
|
||||
|
Loading…
Reference in New Issue
Block a user