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52
.drone.yml
52
.drone.yml
@ -1,52 +0,0 @@
|
|||||||
---
|
|
||||||
kind: pipeline
|
|
||||||
type: docker
|
|
||||||
name: gfortran-debug
|
|
||||||
|
|
||||||
clone:
|
|
||||||
depth: 10
|
|
||||||
|
|
||||||
steps:
|
|
||||||
|
|
||||||
- name: configure
|
|
||||||
image: scemama666/qp2_env
|
|
||||||
commands:
|
|
||||||
- ./configure -i all -c ./config/gfortran_debug.cfg
|
|
||||||
- bash -c "source quantum_package.rc ; exec qp_plugins download https://gitlab.com/scemama/qp_plugins_scemama"
|
|
||||||
- bash -c "source quantum_package.rc ; exec qp_plugins install champ"
|
|
||||||
|
|
||||||
- name: compile
|
|
||||||
image: scemama666/qp2_env
|
|
||||||
commands:
|
|
||||||
- bash -c "source quantum_package.rc ; exec ninja"
|
|
||||||
|
|
||||||
- name: testing
|
|
||||||
image: scemama666/qp2_env
|
|
||||||
commands:
|
|
||||||
- bash -c "source quantum_package.rc ; TRAVIS=1 exec qp_test -a"
|
|
||||||
|
|
||||||
---
|
|
||||||
kind: pipeline
|
|
||||||
type: docker
|
|
||||||
name: gfortran-avx
|
|
||||||
|
|
||||||
clone:
|
|
||||||
depth: 10
|
|
||||||
|
|
||||||
steps:
|
|
||||||
|
|
||||||
- name: configure
|
|
||||||
image: scemama666/qp2_env
|
|
||||||
commands:
|
|
||||||
- ./configure -i all -c ./config/gfortran_avx.cfg
|
|
||||||
|
|
||||||
- name: compile
|
|
||||||
image: scemama666/qp2_env
|
|
||||||
commands:
|
|
||||||
- bash -c "source quantum_package.rc ; exec ninja"
|
|
||||||
|
|
||||||
- name: testing
|
|
||||||
image: scemama666/qp2_env
|
|
||||||
commands:
|
|
||||||
- bash -c "source quantum_package.rc ; exec qp_test -a"
|
|
||||||
|
|
59
.github/workflows/compilation.yml
vendored
59
.github/workflows/compilation.yml
vendored
@ -1,59 +0,0 @@
|
|||||||
name: QP Compilation
|
|
||||||
|
|
||||||
on:
|
|
||||||
push:
|
|
||||||
branches:
|
|
||||||
- master
|
|
||||||
- dev-stable
|
|
||||||
pull_request:
|
|
||||||
branches:
|
|
||||||
- dev-stable
|
|
||||||
- master
|
|
||||||
|
|
||||||
|
|
||||||
jobs:
|
|
||||||
|
|
||||||
configuration:
|
|
||||||
runs-on: ubuntu-20.04
|
|
||||||
name: Dependencies
|
|
||||||
|
|
||||||
steps:
|
|
||||||
- name: install dependencies
|
|
||||||
run: |
|
|
||||||
sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config
|
|
||||||
|
|
||||||
compilation:
|
|
||||||
name: Compilation
|
|
||||||
runs-on: ubuntu-20.04
|
|
||||||
|
|
||||||
steps:
|
|
||||||
- uses: actions/checkout@v3
|
|
||||||
- name: Restore configuration
|
|
||||||
id: restore
|
|
||||||
uses: actions/cache@v3
|
|
||||||
continue-on-error: false
|
|
||||||
with:
|
|
||||||
key: qp2-config
|
|
||||||
fail-on-cache-miss: true
|
|
||||||
path: |
|
|
||||||
external/opampack/
|
|
||||||
include/
|
|
||||||
lib/
|
|
||||||
lib64/
|
|
||||||
libexec/
|
|
||||||
restore-keys: qp2-
|
|
||||||
- name: Configuration
|
|
||||||
run: |
|
|
||||||
./configure -i ninja || :
|
|
||||||
./configure -i docopt || :
|
|
||||||
./configure -i resultsFile || :
|
|
||||||
./configure -i bats || :
|
|
||||||
./configure -i trexio-nohdf5 || :
|
|
||||||
./configure -i qmckl || :
|
|
||||||
./configure -c ./config/gfortran_debug.cfg
|
|
||||||
- name: Compilation
|
|
||||||
run: |
|
|
||||||
bash -c "source quantum_package.rc ; exec ninja"
|
|
||||||
|
|
||||||
|
|
||||||
|
|
75
.github/workflows/configuration.yml
vendored
75
.github/workflows/configuration.yml
vendored
@ -1,75 +0,0 @@
|
|||||||
name: QP Configuration
|
|
||||||
|
|
||||||
on:
|
|
||||||
push:
|
|
||||||
branches:
|
|
||||||
- master
|
|
||||||
# - ci
|
|
||||||
pull_request:
|
|
||||||
branches:
|
|
||||||
- master
|
|
||||||
schedule:
|
|
||||||
- cron: "23 22 * * 6"
|
|
||||||
|
|
||||||
|
|
||||||
jobs:
|
|
||||||
|
|
||||||
configuration:
|
|
||||||
runs-on: ubuntu-20.04
|
|
||||||
name: Dependencies
|
|
||||||
|
|
||||||
steps:
|
|
||||||
- uses: actions/checkout@v3
|
|
||||||
- name: Install dependencies
|
|
||||||
run: |
|
|
||||||
sudo apt install gfortran gcc liblapack-dev libblas-dev wget python3 make m4 pkg-config libhdf5-dev
|
|
||||||
- name: zlib
|
|
||||||
run: |
|
|
||||||
./configure -i zlib || echo OK
|
|
||||||
- name: ninja
|
|
||||||
run: |
|
|
||||||
./configure -i ninja || echo OK
|
|
||||||
- name: zeromq
|
|
||||||
run: |
|
|
||||||
./configure -i zeromq || echo OK
|
|
||||||
- name: f77zmq
|
|
||||||
run: |
|
|
||||||
./configure -i f77zmq || echo OK
|
|
||||||
- name: gmp
|
|
||||||
run: |
|
|
||||||
./configure -i gmp || echo OK
|
|
||||||
- name: ocaml
|
|
||||||
run: |
|
|
||||||
./configure -i ocaml || echo OK
|
|
||||||
- name: docopt
|
|
||||||
run: |
|
|
||||||
./configure -i docopt || echo OK
|
|
||||||
- name: resultsFile
|
|
||||||
run: |
|
|
||||||
./configure -i resultsFile || echo OK
|
|
||||||
- name: bats
|
|
||||||
run: |
|
|
||||||
./configure -i bats || echo OK
|
|
||||||
- name: trexio-nohdf5
|
|
||||||
run: |
|
|
||||||
./configure -i trexio-nohdf5 || echo OK
|
|
||||||
- name: trexio
|
|
||||||
run: |
|
|
||||||
./configure -i trexio || echo OK
|
|
||||||
- name: qmckl
|
|
||||||
run: |
|
|
||||||
./configure -i qmckl || echo OK
|
|
||||||
- name: Final check
|
|
||||||
run: |
|
|
||||||
./configure -c config/gfortran_debug.cfg
|
|
||||||
- name: Cache
|
|
||||||
uses: actions/cache@v3
|
|
||||||
with:
|
|
||||||
key: qp2-config
|
|
||||||
path: |
|
|
||||||
external/opampack/
|
|
||||||
include/
|
|
||||||
lib/
|
|
||||||
lib64/
|
|
||||||
libexec/
|
|
||||||
|
|
3
.gitignore
vendored
3
.gitignore
vendored
@ -5,10 +5,7 @@ build.ninja
|
|||||||
.ninja_deps
|
.ninja_deps
|
||||||
bin/
|
bin/
|
||||||
lib/
|
lib/
|
||||||
lib64/
|
|
||||||
libexec/
|
|
||||||
config/qp_create_ninja.pickle
|
config/qp_create_ninja.pickle
|
||||||
src/*/.gitignore
|
src/*/.gitignore
|
||||||
ezfio_interface.irp.f
|
ezfio_interface.irp.f
|
||||||
share
|
share
|
||||||
*.swp
|
|
||||||
|
9
.gitmodules
vendored
9
.gitmodules
vendored
@ -1,9 +0,0 @@
|
|||||||
[submodule "external/ezfio"]
|
|
||||||
path = external/ezfio
|
|
||||||
url = https://gitlab.com/scemama/ezfio.git
|
|
||||||
[submodule "external/irpf90"]
|
|
||||||
path = external/irpf90
|
|
||||||
url = https://gitlab.com/scemama/irpf90.git
|
|
||||||
[submodule "external/qp2-dependencies"]
|
|
||||||
path = external/qp2-dependencies
|
|
||||||
url = https://github.com/QuantumPackage/qp2-dependencies.git
|
|
@ -1,32 +0,0 @@
|
|||||||
# .readthedocs.yaml
|
|
||||||
# Read the Docs configuration file
|
|
||||||
# See https://docs.readthedocs.io/en/stable/config-file/v2.html for details
|
|
||||||
|
|
||||||
# Required
|
|
||||||
version: 2
|
|
||||||
|
|
||||||
# Set the OS, Python version and other tools you might need
|
|
||||||
build:
|
|
||||||
os: ubuntu-22.04
|
|
||||||
tools:
|
|
||||||
python: "3.12"
|
|
||||||
# You can also specify other tool versions:
|
|
||||||
# nodejs: "19"
|
|
||||||
# rust: "1.64"
|
|
||||||
# golang: "1.19"
|
|
||||||
|
|
||||||
# Build documentation in the "docs/" directory with Sphinx
|
|
||||||
sphinx:
|
|
||||||
configuration: docs/source/conf.py
|
|
||||||
|
|
||||||
# Optionally build your docs in additional formats such as PDF and ePub
|
|
||||||
# formats:
|
|
||||||
# - pdf
|
|
||||||
# - epub
|
|
||||||
|
|
||||||
# Optional but recommended, declare the Python requirements required
|
|
||||||
# to build your documentation
|
|
||||||
# See https://docs.readthedocs.io/en/stable/guides/reproducible-builds.html
|
|
||||||
python:
|
|
||||||
install:
|
|
||||||
- requirements: docs/requirements.txt
|
|
40
.travis.yml
Normal file
40
.travis.yml
Normal file
@ -0,0 +1,40 @@
|
|||||||
|
#sudo: true
|
||||||
|
#before_script:
|
||||||
|
# - sudo apt-get update -q
|
||||||
|
# - sudo apt-get remove curl
|
||||||
|
# - sudo apt-get remove zlib1g-dev
|
||||||
|
# - sudo apt-get install autoconf
|
||||||
|
# - sudo rm /usr/local/bin/bats
|
||||||
|
|
||||||
|
os: linux
|
||||||
|
|
||||||
|
dist: trusty
|
||||||
|
|
||||||
|
sudo: false
|
||||||
|
|
||||||
|
compiler: gfortran
|
||||||
|
|
||||||
|
addons:
|
||||||
|
apt:
|
||||||
|
packages:
|
||||||
|
- gfortran
|
||||||
|
- gcc
|
||||||
|
- liblapack-dev
|
||||||
|
- libblas-dev
|
||||||
|
- wget
|
||||||
|
|
||||||
|
env:
|
||||||
|
- OPAMROOT=$HOME/.opam
|
||||||
|
|
||||||
|
cache:
|
||||||
|
directories:
|
||||||
|
- $HOME/.opam/
|
||||||
|
|
||||||
|
language: python
|
||||||
|
python:
|
||||||
|
- "2.7"
|
||||||
|
|
||||||
|
script:
|
||||||
|
- ./configure --install all --config ./config/travis.cfg
|
||||||
|
- source ./quantum_package.rc ; ninja -j 1 -v
|
||||||
|
- source ./quantum_package.rc ; qp_test -a
|
22
AUTHORS
22
AUTHORS
@ -1,22 +0,0 @@
|
|||||||
# If you contributed to this software, please make a pull request to add your
|
|
||||||
# name to this list (alphabetical order of the last name)
|
|
||||||
|
|
||||||
- Thomas Applencourt
|
|
||||||
- Anouar Benali
|
|
||||||
- Michel Caffarel
|
|
||||||
- Vijay Gopal Chilkuri
|
|
||||||
- Yann Damour
|
|
||||||
- Grégoire David
|
|
||||||
- Anthony Ferté
|
|
||||||
- Yann Garniron
|
|
||||||
- Kevin Gasperich
|
|
||||||
- Emmanuel Giner
|
|
||||||
- Fabris Kossoski
|
|
||||||
- Pierre-François Loos
|
|
||||||
- Jean-Paul Malrieu
|
|
||||||
- Julien Paquier
|
|
||||||
- Barthélémy Pradines
|
|
||||||
- Peter Reinhardt
|
|
||||||
- Anthony Scemama
|
|
||||||
- Julien Toulouse
|
|
||||||
- Mickaël Véril
|
|
@ -13,6 +13,12 @@ dev:
|
|||||||
bugfix:
|
bugfix:
|
||||||
A fork of the *master* on which the bug fixes are made.
|
A fork of the *master* on which the bug fixes are made.
|
||||||
|
|
||||||
|
dev-lcpq:
|
||||||
|
Toulouse development branch
|
||||||
|
|
||||||
|
dev-lct:
|
||||||
|
Paris development branch
|
||||||
|
|
||||||
gh-pages:
|
gh-pages:
|
||||||
This is an independent branch, containing only the web site of QP2.
|
This is an independent branch, containing only the web site of QP2.
|
||||||
|
|
||||||
|
163
INSTALL.rst
163
INSTALL.rst
@ -2,9 +2,9 @@
|
|||||||
Installation
|
Installation
|
||||||
============
|
============
|
||||||
|
|
||||||
|qp| can be downloaded on GitHub as an `archive
|
The |qp| can be downloaded on GitHub as an `archive
|
||||||
<https://github.com/QuantumPackage/qp2/releases>`_ or as a `git
|
<https://github.com/LCPQ/quantum_package/releases/latest>`_ or as a `git
|
||||||
repository <https://github.com/QuantumPackage/qp2>`_.
|
repository <https://github.com/LCPQ/quantum_package>`_.
|
||||||
|
|
||||||
.. code:: bash
|
.. code:: bash
|
||||||
|
|
||||||
@ -19,31 +19,14 @@ Before anything, go into your :file:`quantum_package` directory and run
|
|||||||
|
|
||||||
|
|
||||||
This script will create the :file:`quantum_package.rc` bash script, which
|
This script will create the :file:`quantum_package.rc` bash script, which
|
||||||
sets all the environment variables required for the normal operation of
|
sets all the environment variables required for the normal operation of the
|
||||||
|qp|. It will also initialize the git submodules that are
|
*Quantum Package*.
|
||||||
required, and tell you which external dependencies are missing and need to be
|
|
||||||
installed. The required dependencies are located in the
|
|
||||||
`external/qp2-dependencies` directory, such that once |qp| is configured the
|
|
||||||
internet connection is not needed any more.
|
|
||||||
|
|
||||||
When all dependencies have been installed, (the :command:`configure` will
|
Running this script will also tell you which external dependencies are missing
|
||||||
inform you what is missing) source the :file:`quantum_package.rc` in order to
|
and need to be installed.
|
||||||
load all environment variables and compile |QP|.
|
|
||||||
|
|
||||||
Now all the requirements are met, you can compile the programs using
|
When all dependencies have been installed, ( the :command:`configure` will tell you)
|
||||||
|
source the :file:`quantum_package.rc` in order to load all environment variables and compile the |QP|.
|
||||||
.. code:: bash
|
|
||||||
|
|
||||||
make
|
|
||||||
|
|
||||||
|
|
||||||
Installation of dependencies via a Conda environment
|
|
||||||
====================================================
|
|
||||||
|
|
||||||
.. code:: bash
|
|
||||||
|
|
||||||
conda env create -f qp2.yml
|
|
||||||

|
|
||||||
|
|
||||||
|
|
||||||
Requirements
|
Requirements
|
||||||
@ -53,7 +36,7 @@ Requirements
|
|||||||
- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
|
- Fortran compiler : GNU Fortran, Intel Fortran or IBM XL Fortran
|
||||||
- `GNU make`_
|
- `GNU make`_
|
||||||
- `Autoconf`_
|
- `Autoconf`_
|
||||||
- `Python`_ > 3.7
|
- `Python`_ > 2.6
|
||||||
- |IRPF90| : Fortran code generator
|
- |IRPF90| : Fortran code generator
|
||||||
- |EZFIO| : Easy Fortran Input/Output library generator
|
- |EZFIO| : Easy Fortran Input/Output library generator
|
||||||
- |BLAS| and |LAPACK|
|
- |BLAS| and |LAPACK|
|
||||||
@ -62,8 +45,9 @@ Requirements
|
|||||||
- |ZeroMQ| : networking library
|
- |ZeroMQ| : networking library
|
||||||
- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
|
- `GMP <https://gmplib.org/>`_ : Gnu Multiple Precision Arithmetic Library
|
||||||
- |OCaml| compiler with |OPAM| package manager
|
- |OCaml| compiler with |OPAM| package manager
|
||||||
|
- `Bubblewrap <https://github.com/projectatomic/bubblewrap>`_ : Sandboxing tool required by Opam
|
||||||
|
- `libcap <https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git>`_ : POSIX capabilities required by Bubblewrap
|
||||||
- |Ninja| : a parallel build system
|
- |Ninja| : a parallel build system
|
||||||
- |pkg-config| : a tool which returns information about installed libraries
|
|
||||||
|
|
||||||
|
|
||||||
When all the dependencies have been installed, go into the :file:`config`
|
When all the dependencies have been installed, go into the :file:`config`
|
||||||
@ -73,8 +57,8 @@ architecture. Modify it if needed, and run :command:`configure` with
|
|||||||
|
|
||||||
.. code:: bash
|
.. code:: bash
|
||||||
|
|
||||||
cp ./config/gfortran.example config/gfortran_avx.cfg
|
cp ./config/gfortran.example config/gfortran.cfg
|
||||||
./configure -c config/gfortran_avx.cfg
|
./configure -c config/gfortran.cfg
|
||||||
|
|
||||||
|
|
||||||
.. note::
|
.. note::
|
||||||
@ -95,33 +79,45 @@ The command is to be used as follows:
|
|||||||
|
|
||||||
.. code:: bash
|
.. code:: bash
|
||||||
|
|
||||||
./configure -i <package>
|
./configure --install <package>
|
||||||
|
|
||||||
The following packages are supported by the :command:`configure` installer:
|
The following packages are supported by the :command:`configure` installer:
|
||||||
|
|
||||||
* ninja
|
* ninja
|
||||||
|
* irpf90
|
||||||
* zeromq
|
* zeromq
|
||||||
* f77zmq
|
* f77zmq
|
||||||
* gmp
|
* gmp
|
||||||
* ocaml (:math:`\approx` 5 minutes)
|
* libcap
|
||||||
|
* bwrap
|
||||||
|
* ocaml ( :math:`\approx` 10 minutes)
|
||||||
|
* ezfio
|
||||||
* docopt
|
* docopt
|
||||||
* resultsFile
|
* resultsFile
|
||||||
* bats
|
* bats
|
||||||
* zlib
|
|
||||||
|
|
||||||
Example:
|
Example:
|
||||||
|
|
||||||
.. code:: bash
|
.. code:: bash
|
||||||
|
|
||||||
./configure -i ninja
|
./configure -i ezfio
|
||||||
|
|
||||||
|
.. note::
|
||||||
|
|
||||||
|
When installing the ocaml package, you will be asked the location of where it should be installed.
|
||||||
|
A safe option is to enter the path proposed by the |QP|:
|
||||||
|
|
||||||
|
QP>> Please install it here: /your_quantum_package_directory/bin
|
||||||
|
|
||||||
|
So just enter the proposition of the |QP| and press enter.
|
||||||
|
|
||||||
|
|
||||||
If the :command:`configure` executable fails to install a specific dependency
|
If the :command:`configure` executable fails to install a specific dependency
|
||||||
-----------------------------------------------------------------------------
|
-----------------------------------------------------------------------------
|
||||||
|
|
||||||
If the :command:`configure` executable does not succeed in installing a specific
|
If the :command:`configure` executable does not succeed to install a specific dependency,
|
||||||
dependency, you should try to install the dependency on your system by yourself.
|
there are some proposition of how to download and install the minimal dependencies to compile and use the |QP|.
|
||||||
|
|
||||||
|
|
||||||
Before doing anything below, try to install the packages with your package manager
|
Before doing anything below, try to install the packages with your package manager
|
||||||
(:command:`apt`, :command:`yum`, etc).
|
(:command:`apt`, :command:`yum`, etc).
|
||||||
@ -146,14 +142,6 @@ IRPF90
|
|||||||
*IRPF90* is a Fortran code generator for programming using the Implicit Reference
|
*IRPF90* is a Fortran code generator for programming using the Implicit Reference
|
||||||
to Parameters (IRP) method.
|
to Parameters (IRP) method.
|
||||||
|
|
||||||
If you have *pip* for Python2, you can do
|
|
||||||
|
|
||||||
.. code:: bash
|
|
||||||
|
|
||||||
python3 -m pip install --user irpf90
|
|
||||||
|
|
||||||
Otherwise,
|
|
||||||
|
|
||||||
* Download the latest version of IRPF90
|
* Download the latest version of IRPF90
|
||||||
here : `<https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz>`_ and move
|
here : `<https://gitlab.com/scemama/irpf90/-/archive/v1.7.2/irpf90-v1.7.2.tar.gz>`_ and move
|
||||||
the downloaded archive in the :file:`${QP_ROOT}/external` directory
|
the downloaded archive in the :file:`${QP_ROOT}/external` directory
|
||||||
@ -206,7 +194,7 @@ ZeroMQ and its Fortran binding
|
|||||||
|
|
||||||
.. code:: bash
|
.. code:: bash
|
||||||
|
|
||||||
cp f77_zmq_free.h ${QP_ROOT}/src/zmq/f77_zmq.h
|
cp f77_zmq_free.h ${QP_ROOT}/src/ZMQ/f77_zmq.h
|
||||||
|
|
||||||
|
|
||||||
Zlib
|
Zlib
|
||||||
@ -259,6 +247,53 @@ With Debian or Ubuntu, you can use
|
|||||||
sudo apt install libgmp-dev
|
sudo apt install libgmp-dev
|
||||||
|
|
||||||
|
|
||||||
|
libcap
|
||||||
|
------
|
||||||
|
|
||||||
|
Libcap is a library for getting and setting POSIX.1e draft 15 capabilities.
|
||||||
|
|
||||||
|
* Download the latest version of libcap here:
|
||||||
|
`<https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz>`_
|
||||||
|
and move it in the :file:`${QP_ROOT}/external` directory
|
||||||
|
|
||||||
|
* Extract the archive, go into the :file:`libcap-*/libcap` directory and run
|
||||||
|
the following command
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
prefix=$QP_ROOT make install
|
||||||
|
|
||||||
|
With Debian or Ubuntu, you can use
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
sudo apt install libcap-dev
|
||||||
|
|
||||||
|
|
||||||
|
Bubblewrap
|
||||||
|
----------
|
||||||
|
|
||||||
|
Bubblewrap is an unprivileged sandboxing tool.
|
||||||
|
|
||||||
|
* Download Bubblewrap here:
|
||||||
|
`<https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz>`_
|
||||||
|
and move it in the :file:`${QP_ROOT}/external` directory
|
||||||
|
|
||||||
|
* Extract the archive, go into the :file:`bubblewrap-*` directory and run
|
||||||
|
the following commands
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
./configure --prefix=$QP_ROOT && make -j 8
|
||||||
|
make install-exec-am
|
||||||
|
|
||||||
|
|
||||||
|
With Debian or Ubuntu, you can use
|
||||||
|
|
||||||
|
.. code:: bash
|
||||||
|
|
||||||
|
sudo apt install bubblewrap
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
OCaml
|
OCaml
|
||||||
@ -277,7 +312,7 @@ OCaml
|
|||||||
`<https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh>`_
|
`<https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh>`_
|
||||||
and move it in the :file:`${QP_ROOT}/external` directory
|
and move it in the :file:`${QP_ROOT}/external` directory
|
||||||
|
|
||||||
* If you use OCaml only with |qp|, you can install the OPAM directory
|
* If you use OCaml only with the |qp|, you can install the OPAM directory
|
||||||
containing the compiler and all the installed libraries in the
|
containing the compiler and all the installed libraries in the
|
||||||
:file:`${QP_ROOT}/external` directory as
|
:file:`${QP_ROOT}/external` directory as
|
||||||
|
|
||||||
@ -302,21 +337,32 @@ OCaml
|
|||||||
|
|
||||||
.. code:: bash
|
.. code:: bash
|
||||||
|
|
||||||
opam init --comp=4.11.1
|
opam init --comp=4.07.1
|
||||||
eval `${QP_ROOT}/bin/opam env`
|
eval `${QP_ROOT}/bin/opam env`
|
||||||
|
|
||||||
If the installation fails because of bwrap, you can initialize opam using:
|
If the installation fails because of bwrap, you can initialize opam using:
|
||||||
|
|
||||||
.. code:: bash
|
.. code:: bash
|
||||||
|
|
||||||
opam init --disable-sandboxing --comp=4.11.1
|
opam init --disable-sandboxing --comp=4.07.1
|
||||||
eval `${QP_ROOT}/bin/opam env`
|
eval `${QP_ROOT}/bin/opam env`
|
||||||
|
|
||||||
* Install the required external OCaml libraries
|
* Install the required external OCaml libraries
|
||||||
|
|
||||||
.. code:: bash
|
.. code:: bash
|
||||||
|
|
||||||
opam install ocamlbuild zmq sexplib ppx_sexp_conv ppx_deriving getopt
|
opam install ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt
|
||||||
|
|
||||||
|
|
||||||
|
EZFIO
|
||||||
|
-----
|
||||||
|
|
||||||
|
*EZFIO* is the Easy Fortran Input/Output library generator.
|
||||||
|
|
||||||
|
* Download EZFIO here : `<https://gitlab.com/scemama/EZFIO/-/archive/master/EZFIO-master.tar.gz>`_ and move
|
||||||
|
the downloaded archive in the :file:`${QP_ROOT}/external` directory
|
||||||
|
|
||||||
|
* Extract the archive, and rename it as :file:`${QP_ROOT}/external/ezfio`
|
||||||
|
|
||||||
|
|
||||||
Docopt
|
Docopt
|
||||||
@ -324,11 +370,11 @@ Docopt
|
|||||||
|
|
||||||
*Docopt* is a Python package defining a command-line interface description language.
|
*Docopt* is a Python package defining a command-line interface description language.
|
||||||
|
|
||||||
If you have *pip* for Python3, you can do
|
If you have *pip* for Python2, you can do
|
||||||
|
|
||||||
.. code:: bash
|
.. code:: bash
|
||||||
|
|
||||||
python3 -m pip install --user docopt
|
pip2 install --user docopt
|
||||||
|
|
||||||
Otherwise,
|
Otherwise,
|
||||||
|
|
||||||
@ -339,18 +385,3 @@ Otherwise,
|
|||||||
* Copy :file:`docopt-0.6.2/docopt.py` in the :file:`${QP_ROOT}/scripts` directory
|
* Copy :file:`docopt-0.6.2/docopt.py` in the :file:`${QP_ROOT}/scripts` directory
|
||||||
|
|
||||||
|
|
||||||
resultsFile
|
|
||||||
-----------
|
|
||||||
|
|
||||||
*resultsFile* is a Python package to extract data from output files of quantum chemistry
|
|
||||||
codes.
|
|
||||||
|
|
||||||
If you have *pip* for Python3, you can do
|
|
||||||
|
|
||||||
.. code:: bash
|
|
||||||
|
|
||||||
python3 -m pip install --user resultsFile
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
2
Makefile
2
Makefile
@ -2,4 +2,4 @@ default: build.ninja
|
|||||||
bash -c "source quantum_package.rc ; ninja"
|
bash -c "source quantum_package.rc ; ninja"
|
||||||
|
|
||||||
build.ninja:
|
build.ninja:
|
||||||
@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo '' ; ./configure --help' | more
|
@bash -c ' echo '' ; echo xxxxxxxxxxxxxxxxxx ; echo "The QP is not configured yet. Please run the ./configure command" ; echo xxxxxxxxxxxxxxxxxx ; echo '' ; ./configure --help' | more
|
||||||
|
32
README.md
32
README.md
@ -1,14 +1,6 @@
|
|||||||
**Important**: The Intel ifx compiler is not able to produce correct
|
# Quantum Package 2.1
|
||||||
executables for Quantum Package. Please use ifort as long as you can, and
|
|
||||||
consider switching to gfortran in the long term.
|
|
||||||
|
|
||||||
---
|
<img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250">
|
||||||
|
|
||||||
|
|
||||||
# Quantum Package 2.2
|
|
||||||
|
|
||||||
<!--- img src="https://raw.githubusercontent.com/QuantumPackage/qp2/master/data/qp2.png" width="250" --->
|
|
||||||
<img src="https://trex-coe.eu/sites/default/files/styles/responsive_no_crop/public/2021-12/Risorsa%2014_0.png" width="250">
|
|
||||||
|
|
||||||
|
|
||||||
[![DOI](https://zenodo.org/badge/167513335.svg)](https://zenodo.org/badge/latestdoi/167513335)
|
[![DOI](https://zenodo.org/badge/167513335.svg)](https://zenodo.org/badge/latestdoi/167513335)
|
||||||
@ -42,35 +34,19 @@ https://arxiv.org/abs/1902.08154
|
|||||||
* [Download the latest release](http://github.com/QuantumPackage/qp2/releases)
|
* [Download the latest release](http://github.com/QuantumPackage/qp2/releases)
|
||||||
* [Read the documentation](https://quantum-package.readthedocs.io)
|
* [Read the documentation](https://quantum-package.readthedocs.io)
|
||||||
|
|
||||||
# Discussion list
|
|
||||||
|
|
||||||
For any questions or announcements regarding QuantumPackage, you can join our discussion list by registering [here](https://groupes.renater.fr/sympa/subscribe/quantum_package) or by sending an email to `quantum_package-request@groupes.renater.fr` .
|
|
||||||
You can also look over its [archives](https://groupes.renater.fr/sympa/arc/quantum_package).
|
|
||||||
|
|
||||||
|
|
||||||
# Build status
|
# Build status
|
||||||
|
|
||||||
* Master [![master build status](https://travis-ci.com/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)
|
* Master [![master build status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=master)](https://travis-ci.org/QuantumPackage/qp2)
|
||||||
* Development [![dev build status](https://travis-ci.com/QuantumPackage/qp2.svg?branch=dev)](https://travis-ci.org/QuantumPackage/qp2)
|
* Development [![dev build status](https://travis-ci.org/QuantumPackage/qp2.svg?branch=dev)](https://travis-ci.org/QuantumPackage/qp2)
|
||||||
* Documentation [![Documentation Status](https://readthedocs.org/projects/quantum-package/badge/?version=master)](https://quantum-package.readthedocs.io/en/master/?badge=master)
|
* Documentation [![Documentation Status](https://readthedocs.org/projects/quantum-package/badge/?version=master)](https://quantum-package.readthedocs.io/en/master/?badge=master)
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
# Credits
|
# Credits
|
||||||
|
|
||||||
* [TREX Center of Excellence](https://trex-coe.eu)
|
|
||||||
* [ERC PTEROSOR](https://lcpq.github.io/PTEROSOR)
|
|
||||||
* [CNRS](http://www.cnrs.fr)
|
* [CNRS](http://www.cnrs.fr)
|
||||||
* [Laboratoire de Chimie et Physique Quantiques](http://lcpq.ups-tlse.fr)
|
* [Laboratoire de Chimie et Physique Quantiques](http://lcpq.ups-tlse.fr)
|
||||||
* [Laboratoire de Chimie Théorique](http://www.lct.jussieu.fr)
|
* [Laboratoire de Chimie Théorique](http://www.lct.jussieu.fr)
|
||||||
* [Argonne Leadership Computing Facility](http://alcf.anl.gov)
|
* [Argonne Leadership Computing Facility](http://alcf.anl.gov)
|
||||||
* [CALMIP](https://www.calmip.univ-toulouse.fr)
|
* [CALMIP](https://www.calmip.univ-toulouse.fr)
|
||||||
|
|
||||||
|
|
||||||
------------------------------
|
|
||||||
|
|
||||||
<img src="https://lcpq.github.io/PTEROSOR/img/ERC.png" width="200" />
|
|
||||||
|
|
||||||
[TREX: Targeting Real Chemical Accuracy at the Exascale](https://trex-coe.eu) project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.
|
|
||||||
|
|
||||||
[PTEROSOR](https://lcpq.github.io/PTEROSOR) project has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (Grant agreement No. 863481).
|
|
||||||
|
@ -1,121 +0,0 @@
|
|||||||
#+TITLE: Quantum Package Release notes
|
|
||||||
|
|
||||||
* Version 2.3
|
|
||||||
|
|
||||||
** Changes
|
|
||||||
|
|
||||||
- Introduced DFT-based basis set correction
|
|
||||||
- Use OpamPack for OCaml
|
|
||||||
- Configure adapted for ARM
|
|
||||||
- Added many types of integrals
|
|
||||||
- Accelerated four-index transformation
|
|
||||||
- Added transcorrelated SCF
|
|
||||||
- Added bi-orthonormal transcorrelated CIPSI
|
|
||||||
- Added Cholesky decomposition of AO integrals
|
|
||||||
- Added CCSD and CCSD(T)
|
|
||||||
- Added MO localization
|
|
||||||
- Changed coupling parameters for ROHF
|
|
||||||
- General Davidson algorithm
|
|
||||||
- Accelerated restore_symmetry
|
|
||||||
- Point charges in the Hamiltonian
|
|
||||||
- Removed cryptokit dependency in OCaml
|
|
||||||
- Using now standard convention in RDM
|
|
||||||
- Added molecular properties
|
|
||||||
- Added GTOs with complex exponent
|
|
||||||
|
|
||||||
*** TODO: take from dev
|
|
||||||
- Updated version of f77-zmq
|
|
||||||
- Started to introduce shells in AOs
|
|
||||||
- Added ECMD UEG functional
|
|
||||||
|
|
||||||
* Version 2.2
|
|
||||||
|
|
||||||
** Changes
|
|
||||||
|
|
||||||
- Python3 replaces Python2
|
|
||||||
- Travis CI uses 3 jobs
|
|
||||||
- Moved Travis scripts into ~travis~ directory
|
|
||||||
- IRPF90 and EZFIO are now git submodules
|
|
||||||
- Now basis sets should be downloaded from basis-set-exchange website
|
|
||||||
- Added ~bse~ in the installable tools
|
|
||||||
- Documentation in ~src/README.rst~
|
|
||||||
- Added two-body reduced density matrix
|
|
||||||
- Added basis set correction
|
|
||||||
- Added CAS-based on-top density functional
|
|
||||||
- Improve PT2 computation for excited-states: Mostly 2x2
|
|
||||||
diagonalization, and some (n+1)x(n+1) diagonalizations
|
|
||||||
- Error bars for stochastic variance and norm of the perturbed wave function
|
|
||||||
- Improve PT2-matching for excited-states
|
|
||||||
- Compute the overlap of PT2 excited states
|
|
||||||
- Renamed SOP into CFG
|
|
||||||
- Improved parallelism in PT2 by splitting tasks
|
|
||||||
- Use max in multi-state PT2 instead of sum for the selection weight
|
|
||||||
- Added seniority
|
|
||||||
- Added excitation_max
|
|
||||||
- More tasks for distribueted Davidson
|
|
||||||
- Random guess vectors in Davidson have zeros to preserve symmetry
|
|
||||||
- Disk-based Davidson when too much memory is required
|
|
||||||
- Fixed bug in DIIS
|
|
||||||
- Fixed bug in molden (Au -> Angs)
|
|
||||||
- Fixed bug with non-contiguous MOs in active space and deleter MOs
|
|
||||||
- Complete network-free installation
|
|
||||||
- Fixed bug in selection when computing full PT2
|
|
||||||
|
|
||||||
** User interface
|
|
||||||
|
|
||||||
- Added ~qp_basis~ script to install a basis set from the ~bse~
|
|
||||||
command-line tool
|
|
||||||
- Introduced ~n_det_qp_edit~, ~psi_det_qp_edit~, and
|
|
||||||
~psi_coef_qp_edit~ to accelerate the opening of qp_edit with
|
|
||||||
large wave functions
|
|
||||||
- Removed ~etc/ninja.rc~
|
|
||||||
- Added flag to specify if the AOs are normalized
|
|
||||||
- Added flag to specify if the primitive Gaussians are normalized
|
|
||||||
- Added ~lin_dep_cutoff~, the cutoff for linear dependencies
|
|
||||||
- Davidson convergence threshold can be adapted from PT2
|
|
||||||
- In ~density_for_dft~, ~no_core_density~ is now a logical
|
|
||||||
- Default for ~weight_selection~ has changed from 2 to 1
|
|
||||||
- Nullify_small_elements in matrices to keep symmetry
|
|
||||||
- Default of density functional changed from LDA to PBE
|
|
||||||
- Added ~no_vvvv_integrals~ flag
|
|
||||||
- Added ~pt2_min_parallel_tasks~ to control parallelism in PT2
|
|
||||||
- Added ~print_energy~
|
|
||||||
- Added ~print_hamiltonian~
|
|
||||||
- Added input for two body RDM
|
|
||||||
- Added keyword ~save_wf_after_selection~
|
|
||||||
- Added a ~restore_symm~ flag to enforce the restoration of
|
|
||||||
symmetry in matrices
|
|
||||||
- qp_export_as_tgz exports also plugin codes
|
|
||||||
- Added a basis module containing basis set information
|
|
||||||
- Added qp_run truncate_wf
|
|
||||||
|
|
||||||
** Code
|
|
||||||
|
|
||||||
- Many bug fixes
|
|
||||||
- Changed electron-nucleus from ~e_n~ to ~n_e~ in names of variables
|
|
||||||
- Changed ~occ_pattern~ to ~configuration~
|
|
||||||
- Replaced ~List.map~ by a tail-recursive version ~Qputils.list_map~
|
|
||||||
- Added possible imaginary part in OCaml MO coefficients
|
|
||||||
- Added ~qp_clean_source_files.sh~ to remove non-ascii characters
|
|
||||||
- Added flag ~is_periodic~ for periodic systems
|
|
||||||
- Possibilities to handle complex integrals and complex MOs
|
|
||||||
- Moved pseuodpotential integrals out of ~ao_one_e_integrals~
|
|
||||||
- Removed Schwarz test and added logical functions
|
|
||||||
~ao_two_e_integral_zero~ and ~ao_one_e_integral_zero~
|
|
||||||
- Introduced type for ~pt2_data~
|
|
||||||
- Banned excitations are used with far apart localized MOs
|
|
||||||
- S_z2_Sz is now included in S2
|
|
||||||
- S^2 in single precision
|
|
||||||
- Added Shank function
|
|
||||||
- Added utilities for periodic calculations
|
|
||||||
- Added ~V_ne_psi_energy~
|
|
||||||
- Added ~h_core_guess~ routine
|
|
||||||
- Fixed Laplacians in real space (indices)
|
|
||||||
- Added LIB file to add extra libs in plugin
|
|
||||||
- Using Intel IPP for sorting when using Intel compiler
|
|
||||||
- Removed parallelism in sorting
|
|
||||||
- Compute banned_excitations from exchange integrals to accelerate with local MOs
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
24
REPLACE
24
REPLACE
@ -126,7 +126,6 @@ qp_name H_S2_u_0_bielec_nstates_openmp_work_3 -r H_S2_u_0_two_e_nstates_openmp_w
|
|||||||
qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_4 -r H_S2_u_0_two_e_nstates_openmp_work_4
|
||||||
qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int
|
||||||
qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int -r "H_S2_u_0_two_e_nstates_openmp_work_$N_int"
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int -r "H_S2_u_0_two_e_nstates_openmp_work_$N_int"
|
||||||
qp_name H_S2_u_0_bielec_nstates_openmp_work_$N_int #-r "H_S2_u_0_two_e_nstates_openmp_work_$N_int"
|
|
||||||
qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work
|
qp_name H_S2_u_0_bielec_nstates_openmp_work -r H_S2_u_0_two_e_nstates_openmp_work
|
||||||
qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_
|
qp_name H_S2_u_0_bielec_nstates_openmp_work_ -r H_S2_u_0_two_e_nstates_openmp_work_
|
||||||
qp_name i_H_j_bielec -r i_H_j_two_e
|
qp_name i_H_j_bielec -r i_H_j_two_e
|
||||||
@ -221,12 +220,8 @@ qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
|
|||||||
qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
|
qp_name potential_sr_xc_beta_ao_lda --rename=potential_xc_beta_ao_sr_lda
|
||||||
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
|
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
|
||||||
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
|
qp_name potential_sr_xc_beta_ao_pbe --rename=potential_xc_beta_ao_sr_pbe
|
||||||
qp_name disk_access_nuclear_repulsion --rename=io_nuclear_repulsion
|
|
||||||
qp_name nucl_elec_ref_bitmask_energy -r ref_bitmask_n_e_energy
|
|
||||||
qp_name ref_bitmask_e_n_energy -r ref_bitmask_n_e_energy
|
|
||||||
qp_name read_ao_integrals_e_n -r read_ao_integrals_n_e
|
|
||||||
qp_name write_ao_integrals_e_n -r write_ao_integrals_n_e
|
|
||||||
qp_name psi_energy_bielec -r psi_energy_two_e
|
qp_name psi_energy_bielec -r psi_energy_two_e
|
||||||
|
qp_name read_ao_integrals_e_n -r read_ao_integrals_n_e
|
||||||
qp_name read_ao_integrals --rename="read_ao_two_e_integrals"
|
qp_name read_ao_integrals --rename="read_ao_two_e_integrals"
|
||||||
qp_name read_ao_integrals --rename=read_ao_two_e_integrals
|
qp_name read_ao_integrals --rename=read_ao_two_e_integrals
|
||||||
qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
|
qp_name read_mo_integrals_erf -r read_mo_two_e_integrals_erf
|
||||||
@ -244,12 +239,11 @@ qp_name write_ao_integrals --rename=write_ao_two_e_integrals
|
|||||||
qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
|
qp_name write_mo_integrals_erf -r write_mo_two_e_integrals_erf
|
||||||
qp_name write_mo_integrals --rename="write_mo_two_e_integrals"
|
qp_name write_mo_integrals --rename="write_mo_two_e_integrals"
|
||||||
qp_name write_mo_integrals --rename=write_mo_two_e_integrals
|
qp_name write_mo_integrals --rename=write_mo_two_e_integrals
|
||||||
qp_name io_mo_integrals_e_n -r io_mo_integrals_n_e
|
qp_name ao_ortho_canonical_coef_inv_complex -r ao_ortho_cano_coef_inv_cplx
|
||||||
qp_name write_mo_integrals_e_n -r write_mo_integrals_n_e
|
qp_name fock_operator_closed_shell_ref_bitmask -r fock_op_cshell_ref_bitmask
|
||||||
qp_name read_mo_integrals_e_n -r read_mo_integrals_n_e
|
qp_name fock_operator_closed_shell_ref_bitmask_complex -r fock_op_cshell_ref_bitmask_cplx
|
||||||
qp_name mo_integrals_e_n -r mo_integrals_n_e
|
qp_name ao_ortho_canonical_coef_inv -r ao_ortho_cano_coef_inv
|
||||||
qp_name ezfio_get_mo_one_e_ints_mo_integrals_e_n -r ezfio_get_mo_one_e_ints_mo_integrals_n_e
|
qp_name ao_ortho_cano_to_ao_complex -r ao_ortho_cano_to_ao_cplx
|
||||||
qp_name ezfio_set_mo_one_e_ints_mo_integrals_e_n -r ezfio_set_mo_one_e_ints_mo_integrals_n_e
|
qp_name ao_ortho_lowdin_nucl_elec_integrals_complex -r ao_ortho_lowdin_n_e_ints_cplx
|
||||||
qp_name ezfio_has_mo_one_e_ints_mo_integrals_e_n -r ezfio_has_mo_one_e_ints_mo_integrals_n_e
|
qp_name ao_ortho_canonical_nucl_elec_integrals_complex -r ao_ortho_cano_n_e_ints_cplx
|
||||||
qp_name ezfio_has_mo_one_e_ints_io_mo_integrals_e_n -r ezfio_has_mo_one_e_ints_io_mo_integrals_n_e
|
qp_name ao_ortho_canonical_nucl_elec_integrals -r ao_ortho_cano_n_e_ints
|
||||||
qp_name ezfio_get_mo_one_e_ints_io_mo_integrals_e_n -r ezfio_get_mo_one_e_ints_io_mo_integrals_n_e
|
|
||||||
|
43
TODO
Normal file
43
TODO
Normal file
@ -0,0 +1,43 @@
|
|||||||
|
# qpsh
|
||||||
|
|
||||||
|
* Faire que le slave de Hartree-fock est le calcul des integrales AO en parallele
|
||||||
|
|
||||||
|
# Exterieur
|
||||||
|
|
||||||
|
* Un module pour lire les integrales Moleculaires depuis un FCIDUMP
|
||||||
|
* Un module pour lire des integrales Atomiques (voir module de Mimi pour lire les AO Slater)
|
||||||
|
* Format Fchk (gaussian)
|
||||||
|
|
||||||
|
# Tests:
|
||||||
|
|
||||||
|
* Extrapolation
|
||||||
|
* DFT
|
||||||
|
|
||||||
|
|
||||||
|
# User doc:
|
||||||
|
|
||||||
|
* Mettre le mp2 comme exercice
|
||||||
|
* Interfaces : molden/fcidump
|
||||||
|
|
||||||
|
# Programmers doc:
|
||||||
|
|
||||||
|
* Example : Simple Hartree-Fock program from scratch
|
||||||
|
* Examples : subroutine example_module
|
||||||
|
|
||||||
|
# enleverle psi_det_size for all complicated stuffs with dimension of psi_coef
|
||||||
|
|
||||||
|
# Config file for Cray
|
||||||
|
|
||||||
|
# Documentation de /etc
|
||||||
|
|
||||||
|
Ajouter les symetries dans devel
|
||||||
|
|
||||||
|
IMPORTANT:
|
||||||
|
|
||||||
|
Davidson Diagonalization
|
||||||
|
------------------------
|
||||||
|
|
||||||
|
Not enough memory: aborting in davidson_diag_hjj_sjj
|
||||||
|
|
||||||
|
|
||||||
|
qp man does not find the programs in external plugins
|
@ -1,4 +0,0 @@
|
|||||||
#!/bin/bash
|
|
||||||
|
|
||||||
exec python3 $@
|
|
||||||
|
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python3
|
#!/usr/bin/env python2
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
|
|
||||||
"""
|
"""
|
||||||
@ -12,7 +12,7 @@ Usage:
|
|||||||
|
|
||||||
"""
|
"""
|
||||||
|
|
||||||
|
from __future__ import print_function
|
||||||
import sys
|
import sys
|
||||||
import os
|
import os
|
||||||
import subprocess
|
import subprocess
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python3
|
#!/usr/bin/env python2
|
||||||
"""
|
"""
|
||||||
convert output of GAMESS/GAU$$IAN to ezfio
|
convert output of GAMESS/GAU$$IAN to ezfio
|
||||||
|
|
||||||
@ -22,7 +22,7 @@ try:
|
|||||||
QP_ROOT = os.environ["QP_ROOT"]
|
QP_ROOT = os.environ["QP_ROOT"]
|
||||||
QP_EZFIO = os.environ["QP_EZFIO"]
|
QP_EZFIO = os.environ["QP_EZFIO"]
|
||||||
except KeyError:
|
except KeyError:
|
||||||
print("Error: QP_ROOT environment variable not found.")
|
print "Error: QP_ROOT environment variable not found."
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
else:
|
else:
|
||||||
sys.path = [QP_EZFIO + "/Python",
|
sys.path = [QP_EZFIO + "/Python",
|
||||||
@ -30,11 +30,10 @@ else:
|
|||||||
QP_ROOT + "/install",
|
QP_ROOT + "/install",
|
||||||
QP_ROOT + "/scripts"] + sys.path
|
QP_ROOT + "/scripts"] + sys.path
|
||||||
|
|
||||||
from resultsFile import *
|
|
||||||
try:
|
try:
|
||||||
from resultsFile import *
|
from resultsFile import *
|
||||||
except:
|
except:
|
||||||
print("Error: resultsFile Python library not installed")
|
print "Error: resultsFile Python library not installed"
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
|
|
||||||
@ -49,17 +48,17 @@ def write_ezfio(res, filename):
|
|||||||
# |_ | _ _ _|_ ._ _ ._ _
|
# |_ | _ _ _|_ ._ _ ._ _
|
||||||
# |_ | (/_ (_ |_ | (_) | | _>
|
# |_ | (/_ (_ |_ | (_) | | _>
|
||||||
#
|
#
|
||||||
print("Electrons\t...\t", end=' ')
|
print "Electrons\t...\t",
|
||||||
ezfio.set_electrons_elec_alpha_num(res.num_alpha)
|
ezfio.set_electrons_elec_alpha_num(res.num_alpha)
|
||||||
ezfio.set_electrons_elec_beta_num(res.num_beta)
|
ezfio.set_electrons_elec_beta_num(res.num_beta)
|
||||||
print("OK")
|
print "OK"
|
||||||
|
|
||||||
#
|
#
|
||||||
# |\ | _ | _ o
|
# |\ | _ | _ o
|
||||||
# | \| |_| (_ | (/_ |
|
# | \| |_| (_ | (/_ |
|
||||||
#
|
#
|
||||||
|
|
||||||
print("Nuclei\t\t...\t", end=' ')
|
print "Nuclei\t\t...\t",
|
||||||
# ~#~#~#~ #
|
# ~#~#~#~ #
|
||||||
# I n i t #
|
# I n i t #
|
||||||
# ~#~#~#~ #
|
# ~#~#~#~ #
|
||||||
@ -94,23 +93,24 @@ def write_ezfio(res, filename):
|
|||||||
|
|
||||||
# Transformt H1 into H
|
# Transformt H1 into H
|
||||||
import re
|
import re
|
||||||
p = re.compile(r'(\d*)$')
|
p = re.compile(ur'(\d*)$')
|
||||||
label = [p.sub("", x.name).capitalize() for x in res.geometry]
|
label = [p.sub("", x.name).capitalize() for x in res.geometry]
|
||||||
ezfio.set_nuclei_nucl_label(label)
|
ezfio.set_nuclei_nucl_label(label)
|
||||||
|
|
||||||
ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
|
ezfio.set_nuclei_nucl_coord(coord_x + coord_y + coord_z)
|
||||||
print("OK")
|
print "OK"
|
||||||
|
|
||||||
# _
|
# _
|
||||||
# /\ _ _ |_) _. _ o _
|
# /\ _ _ |_) _. _ o _
|
||||||
# /--\ (_) _> |_) (_| _> | _>
|
# /--\ (_) _> |_) (_| _> | _>
|
||||||
#
|
#
|
||||||
|
|
||||||
print("AOS\t\t...\t", end=' ')
|
print "AOS\t\t...\t",
|
||||||
# ~#~#~#~ #
|
# ~#~#~#~ #
|
||||||
# I n i t #
|
# I n i t #
|
||||||
# ~#~#~#~ #
|
# ~#~#~#~ #
|
||||||
|
|
||||||
|
import string
|
||||||
at = []
|
at = []
|
||||||
num_prim = []
|
num_prim = []
|
||||||
power_x = []
|
power_x = []
|
||||||
@ -120,7 +120,6 @@ def write_ezfio(res, filename):
|
|||||||
exponent = []
|
exponent = []
|
||||||
|
|
||||||
res.convert_to_cartesian()
|
res.convert_to_cartesian()
|
||||||
|
|
||||||
# ~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~ #
|
||||||
# P a r s i n g #
|
# P a r s i n g #
|
||||||
# ~#~#~#~#~#~#~ #
|
# ~#~#~#~#~#~#~ #
|
||||||
@ -132,9 +131,9 @@ def write_ezfio(res, filename):
|
|||||||
at.append(i + 1)
|
at.append(i + 1)
|
||||||
num_prim.append(len(b.prim))
|
num_prim.append(len(b.prim))
|
||||||
s = b.sym
|
s = b.sym
|
||||||
power_x.append(str.count(s, "x"))
|
power_x.append(string.count(s, "x"))
|
||||||
power_y.append(str.count(s, "y"))
|
power_y.append(string.count(s, "y"))
|
||||||
power_z.append(str.count(s, "z"))
|
power_z.append(string.count(s, "z"))
|
||||||
coefficient.append(b.coef)
|
coefficient.append(b.coef)
|
||||||
exponent.append([p.expo for p in b.prim])
|
exponent.append([p.expo for p in b.prim])
|
||||||
|
|
||||||
@ -176,91 +175,20 @@ def write_ezfio(res, filename):
|
|||||||
ezfio.set_ao_basis_ao_expo(expo)
|
ezfio.set_ao_basis_ao_expo(expo)
|
||||||
ezfio.set_ao_basis_ao_basis("Read by resultsFile")
|
ezfio.set_ao_basis_ao_basis("Read by resultsFile")
|
||||||
|
|
||||||
print("OK")
|
print "OK"
|
||||||
|
|
||||||
# _
|
|
||||||
# |_) _. _ o _
|
|
||||||
# |_) (_| _> | _>
|
|
||||||
#
|
|
||||||
|
|
||||||
print("Basis\t\t...\t", end=' ')
|
|
||||||
# ~#~#~#~ #
|
|
||||||
# I n i t #
|
|
||||||
# ~#~#~#~ #
|
|
||||||
|
|
||||||
coefficient = []
|
|
||||||
exponent = []
|
|
||||||
|
|
||||||
# ~#~#~#~#~#~#~ #
|
|
||||||
# P a r s i n g #
|
|
||||||
# ~#~#~#~#~#~#~ #
|
|
||||||
|
|
||||||
inucl = {}
|
|
||||||
for i, a in enumerate(res.geometry):
|
|
||||||
inucl[a.coord] = i
|
|
||||||
|
|
||||||
nbasis = 0
|
|
||||||
nucl_index = []
|
|
||||||
curr_center = -1
|
|
||||||
nucl_shell_num = []
|
|
||||||
ang_mom = []
|
|
||||||
nshell = 0
|
|
||||||
nshell_tot = 0
|
|
||||||
shell_index = []
|
|
||||||
shell_prim_num = []
|
|
||||||
for b in res.basis:
|
|
||||||
s = b.sym
|
|
||||||
if str.count(s, "y") + str.count(s, "x") == 0:
|
|
||||||
c = inucl[b.center]
|
|
||||||
nshell += 1
|
|
||||||
nshell_tot += 1
|
|
||||||
if c != curr_center:
|
|
||||||
curr_center = c
|
|
||||||
nucl_shell_num.append(nshell)
|
|
||||||
nshell = 0
|
|
||||||
nbasis += 1
|
|
||||||
nucl_index.append(c+1)
|
|
||||||
coefficient += b.coef[:len(b.prim)]
|
|
||||||
exponent += [p.expo for p in b.prim]
|
|
||||||
ang_mom.append(str.count(s, "z"))
|
|
||||||
shell_prim_num.append(len(b.prim))
|
|
||||||
shell_index += [nshell_tot] * len(b.prim)
|
|
||||||
|
|
||||||
shell_num = len(ang_mom)
|
|
||||||
assert(shell_index[0] == 1)
|
|
||||||
assert(shell_index[-1] == shell_num)
|
|
||||||
|
|
||||||
# ~#~#~#~#~ #
|
|
||||||
# W r i t e #
|
|
||||||
# ~#~#~#~#~ #
|
|
||||||
|
|
||||||
ezfio.set_basis_basis("Read from ResultsFile")
|
|
||||||
ezfio.set_basis_shell_num(shell_num)
|
|
||||||
ezfio.set_basis_basis_nucleus_index(nucl_index)
|
|
||||||
ezfio.set_basis_prim_num(len(coefficient))
|
|
||||||
|
|
||||||
ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
|
|
||||||
ezfio.set_basis_prim_coef(coefficient)
|
|
||||||
ezfio.set_basis_prim_expo(exponent)
|
|
||||||
ezfio.set_basis_shell_ang_mom(ang_mom)
|
|
||||||
ezfio.set_basis_shell_prim_num(shell_prim_num)
|
|
||||||
ezfio.set_basis_shell_index(shell_index)
|
|
||||||
|
|
||||||
print("OK")
|
|
||||||
|
|
||||||
# _
|
# _
|
||||||
# |\/| _ _ |_) _. _ o _
|
# |\/| _ _ |_) _. _ o _
|
||||||
# | | (_) _> |_) (_| _> | _>
|
# | | (_) _> |_) (_| _> | _>
|
||||||
#
|
#
|
||||||
|
|
||||||
print("MOS\t\t...\t", end=' ')
|
print "MOS\t\t...\t",
|
||||||
# ~#~#~#~ #
|
# ~#~#~#~ #
|
||||||
# I n i t #
|
# I n i t #
|
||||||
# ~#~#~#~ #
|
# ~#~#~#~ #
|
||||||
|
|
||||||
MoTag = res.determinants_mo_type
|
MoTag = res.determinants_mo_type
|
||||||
ezfio.set_mo_basis_mo_label('Orthonormalized')
|
ezfio.set_mo_basis_mo_label('Orthonormalized')
|
||||||
ezfio.set_determinants_mo_label('Orthonormalized')
|
|
||||||
MO_type = MoTag
|
MO_type = MoTag
|
||||||
allMOs = res.mo_sets[MO_type]
|
allMOs = res.mo_sets[MO_type]
|
||||||
|
|
||||||
@ -277,9 +205,9 @@ def write_ezfio(res, filename):
|
|||||||
virtual = []
|
virtual = []
|
||||||
active = [(allMOs[i].eigenvalue, i) for i in range(len(allMOs))]
|
active = [(allMOs[i].eigenvalue, i) for i in range(len(allMOs))]
|
||||||
|
|
||||||
closed = [x[1] for x in closed]
|
closed = map(lambda x: x[1], closed)
|
||||||
active = [x[1] for x in active]
|
active = map(lambda x: x[1], active)
|
||||||
virtual = [x[1] for x in virtual]
|
virtual = map(lambda x: x[1], virtual)
|
||||||
MOindices = closed + active + virtual
|
MOindices = closed + active + virtual
|
||||||
|
|
||||||
MOs = []
|
MOs = []
|
||||||
@ -295,18 +223,13 @@ def write_ezfio(res, filename):
|
|||||||
MOmap[i] = MOindices.index(i)
|
MOmap[i] = MOindices.index(i)
|
||||||
|
|
||||||
energies = []
|
energies = []
|
||||||
for i in range(mo_num):
|
for i in xrange(mo_num):
|
||||||
energies.append(MOs[i].eigenvalue)
|
energies.append(MOs[i].eigenvalue)
|
||||||
|
|
||||||
OccNum = []
|
|
||||||
if res.occ_num is not None:
|
if res.occ_num is not None:
|
||||||
|
OccNum = []
|
||||||
for i in MOindices:
|
for i in MOindices:
|
||||||
OccNum.append(res.occ_num[MO_type][i])
|
OccNum.append(res.occ_num[MO_type][i])
|
||||||
else:
|
|
||||||
for i in range(res.num_beta):
|
|
||||||
OccNum.append(2.)
|
|
||||||
for i in range(res.num_beta,res.num_alpha):
|
|
||||||
OccNum.append(1.)
|
|
||||||
|
|
||||||
while len(OccNum) < mo_num:
|
while len(OccNum) < mo_num:
|
||||||
OccNum.append(0.)
|
OccNum.append(0.)
|
||||||
@ -314,20 +237,11 @@ def write_ezfio(res, filename):
|
|||||||
MoMatrix = []
|
MoMatrix = []
|
||||||
sym0 = [i.sym for i in res.mo_sets[MO_type]]
|
sym0 = [i.sym for i in res.mo_sets[MO_type]]
|
||||||
sym = [i.sym for i in res.mo_sets[MO_type]]
|
sym = [i.sym for i in res.mo_sets[MO_type]]
|
||||||
for i in range(len(sym)):
|
for i in xrange(len(sym)):
|
||||||
sym[MOmap[i]] = sym0[i]
|
sym[MOmap[i]] = sym0[i]
|
||||||
|
|
||||||
irrep = {}
|
|
||||||
for i in sym:
|
|
||||||
irrep[i] = 0
|
|
||||||
|
|
||||||
for i, j in enumerate(irrep.keys()):
|
|
||||||
irrep[j] = i+1
|
|
||||||
|
|
||||||
sym = [ irrep[k] for k in sym ]
|
|
||||||
|
|
||||||
MoMatrix = []
|
MoMatrix = []
|
||||||
for i in range(len(MOs)):
|
for i in xrange(len(MOs)):
|
||||||
m = MOs[i]
|
m = MOs[i]
|
||||||
for coef in m.vector:
|
for coef in m.vector:
|
||||||
MoMatrix.append(coef)
|
MoMatrix.append(coef)
|
||||||
@ -340,14 +254,12 @@ def write_ezfio(res, filename):
|
|||||||
# ~#~#~#~#~ #
|
# ~#~#~#~#~ #
|
||||||
|
|
||||||
ezfio.set_mo_basis_mo_num(mo_num)
|
ezfio.set_mo_basis_mo_num(mo_num)
|
||||||
ezfio.set_mo_basis_mo_coef(MoMatrix)
|
|
||||||
ezfio.set_mo_basis_mo_occ(OccNum)
|
ezfio.set_mo_basis_mo_occ(OccNum)
|
||||||
ezfio.set_mo_basis_mo_symmetry(sym)
|
ezfio.set_mo_basis_mo_coef(MoMatrix)
|
||||||
|
print "OK"
|
||||||
print("OK")
|
|
||||||
|
|
||||||
|
|
||||||
print("Pseudos\t\t...\t", end=' ')
|
print "Pseudos\t\t...\t",
|
||||||
try:
|
try:
|
||||||
lmax = 0
|
lmax = 0
|
||||||
nucl_charge_remove = []
|
nucl_charge_remove = []
|
||||||
@ -404,6 +316,8 @@ def write_ezfio(res, filename):
|
|||||||
n_beta = res.num_beta
|
n_beta = res.num_beta
|
||||||
for i in range(nucl_num):
|
for i in range(nucl_num):
|
||||||
charge[i] -= nucl_charge_remove[i]
|
charge[i] -= nucl_charge_remove[i]
|
||||||
|
n_alpha -= nucl_charge_remove[i]/2
|
||||||
|
n_beta -= nucl_charge_remove[i]/2
|
||||||
ezfio.set_nuclei_nucl_charge(charge)
|
ezfio.set_nuclei_nucl_charge(charge)
|
||||||
ezfio.set_electrons_elec_alpha_num(n_alpha)
|
ezfio.set_electrons_elec_alpha_num(n_alpha)
|
||||||
ezfio.set_electrons_elec_beta_num(n_beta)
|
ezfio.set_electrons_elec_beta_num(n_beta)
|
||||||
@ -413,7 +327,7 @@ def write_ezfio(res, filename):
|
|||||||
else:
|
else:
|
||||||
ezfio.set_pseudo_do_pseudo(True)
|
ezfio.set_pseudo_do_pseudo(True)
|
||||||
|
|
||||||
print("OK")
|
print "OK"
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
@ -421,7 +335,7 @@ def write_ezfio(res, filename):
|
|||||||
def get_full_path(file_path):
|
def get_full_path(file_path):
|
||||||
file_path = os.path.expanduser(file_path)
|
file_path = os.path.expanduser(file_path)
|
||||||
file_path = os.path.expandvars(file_path)
|
file_path = os.path.expandvars(file_path)
|
||||||
# file_path = os.path.abspath(file_path)
|
file_path = os.path.abspath(file_path)
|
||||||
return file_path
|
return file_path
|
||||||
|
|
||||||
|
|
||||||
@ -440,15 +354,15 @@ if __name__ == '__main__':
|
|||||||
except:
|
except:
|
||||||
raise
|
raise
|
||||||
else:
|
else:
|
||||||
print(FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0])
|
print FILE, 'recognized as', str(RES_FILE).split('.')[-1].split()[0]
|
||||||
|
|
||||||
write_ezfio(RES_FILE, EZFIO_FILE)
|
write_ezfio(RES_FILE, EZFIO_FILE)
|
||||||
sys.stdout.flush()
|
sys.stdout.flush()
|
||||||
if os.system("qp_run save_ortho_mos "+EZFIO_FILE) != 0:
|
if os.system("qp_run save_ortho_mos "+EZFIO_FILE) != 0:
|
||||||
print("""Warning: You need to run
|
print """Warning: You need to run
|
||||||
|
|
||||||
qp run save_ortho_mos
|
qp run save_ortho_mos
|
||||||
|
|
||||||
to be sure your MOs will be orthogonal, which is not the case when
|
to be sure your MOs will be orthogonal, which is not the case when
|
||||||
the MOs are read from output files (not enough precision in output).""")
|
the MOs are read from output files (not enough precision in output)."""
|
||||||
|
|
||||||
|
@ -99,9 +99,7 @@ function find_libs () {
|
|||||||
}
|
}
|
||||||
|
|
||||||
function find_exec () {
|
function find_exec () {
|
||||||
for i in $@ ; do
|
find ${QP_ROOT}/$1 -perm /u+x -type f
|
||||||
find ${QP_ROOT}/$i -perm /u+x -type f
|
|
||||||
done
|
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
@ -121,7 +119,7 @@ fi
|
|||||||
echo "Copying binary files"
|
echo "Copying binary files"
|
||||||
# --------------------
|
# --------------------
|
||||||
|
|
||||||
FORTRAN_EXEC=$(find_exec src/*/)
|
FORTRAN_EXEC=$(find_exec src)
|
||||||
if [[ -z $FORTRAN_EXEC ]] ; then
|
if [[ -z $FORTRAN_EXEC ]] ; then
|
||||||
error 'No Fortran binaries found.'
|
error 'No Fortran binaries found.'
|
||||||
exit 1
|
exit 1
|
||||||
|
@ -1,83 +0,0 @@
|
|||||||
#!/usr/bin/env python3
|
|
||||||
#
|
|
||||||
"""
|
|
||||||
Runs a Quantum Package calculation using a Gaussian input file.
|
|
||||||
|
|
||||||
Usage:
|
|
||||||
qp_gaussian INPUT
|
|
||||||
|
|
||||||
"""
|
|
||||||
|
|
||||||
# Requires pymatgen (https://pymatgen.org/)
|
|
||||||
# pip install pymatgen
|
|
||||||
|
|
||||||
|
|
||||||
import os
|
|
||||||
import sys
|
|
||||||
import os.path
|
|
||||||
|
|
||||||
try:
|
|
||||||
import qp_path
|
|
||||||
except ImportError:
|
|
||||||
print("source quantum_package.rc")
|
|
||||||
|
|
||||||
from docopt import docopt
|
|
||||||
import pymatgen
|
|
||||||
from pymatgen.io.gaussian import GaussianInput
|
|
||||||
|
|
||||||
|
|
||||||
def main(arguments):
|
|
||||||
|
|
||||||
filename = arguments["INPUT"]
|
|
||||||
|
|
||||||
with open(filename,'r') as f:
|
|
||||||
text = f.read()
|
|
||||||
|
|
||||||
in_file = GaussianInput.from_string(text)
|
|
||||||
|
|
||||||
d = in_file.as_dict()
|
|
||||||
charge = ("%d"%(d["charge"])).replace('-','m')
|
|
||||||
basis = d["basis_set"]
|
|
||||||
mult = d["spin_multiplicity"]
|
|
||||||
natoms = len(d["molecule"]["sites"])
|
|
||||||
with open("g09.xyz","w") as f:
|
|
||||||
f.write("%d\n"%natoms)
|
|
||||||
f.write("%s\n"%d["title"])
|
|
||||||
f.write("%s\n"%in_file.get_cart_coords())
|
|
||||||
|
|
||||||
if basis is None:
|
|
||||||
print("Basis set not found. Use '/' before basis set")
|
|
||||||
sys.exit(1)
|
|
||||||
|
|
||||||
command = f"rm -rf g09.ezfio"
|
|
||||||
os.system(command)
|
|
||||||
|
|
||||||
command = f"qp_create_ezfio -c {charge} -m {mult} g09.xyz -b {basis} -o g09.ezfio"
|
|
||||||
os.system(command)
|
|
||||||
|
|
||||||
command = f"rm -rf g09.xyz"
|
|
||||||
os.system(command)
|
|
||||||
|
|
||||||
command = f"qp_run scf g09.ezfio"
|
|
||||||
os.system(command)
|
|
||||||
|
|
||||||
command = f"qp_set_frozen_core g09.ezfio"
|
|
||||||
os.system(command)
|
|
||||||
|
|
||||||
if d["functional"] == "FCI":
|
|
||||||
command = f"qp_run fci g09.ezfio"
|
|
||||||
elif d["functional"] == "CIS":
|
|
||||||
command = f"qp_run cis g09.ezfio"
|
|
||||||
elif d["functional"] == "CISD":
|
|
||||||
command = f"qp_run cisd g09.ezfio"
|
|
||||||
|
|
||||||
os.system(command)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
if __name__ == '__main__':
|
|
||||||
ARGUMENTS = docopt(__doc__)
|
|
||||||
main(ARGUMENTS)
|
|
28
bin/qp_name
28
bin/qp_name
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python3
|
#!/usr/bin/env python2
|
||||||
|
|
||||||
"""
|
"""
|
||||||
Displays the names of all the files in which the provider/subroutine/function
|
Displays the names of all the files in which the provider/subroutine/function
|
||||||
@ -30,7 +30,7 @@ try:
|
|||||||
from docopt import docopt
|
from docopt import docopt
|
||||||
from qp_path import QP_SRC, QP_ROOT
|
from qp_path import QP_SRC, QP_ROOT
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print("source quantum_package.rc")
|
print "source .quantum_package.rc"
|
||||||
raise
|
raise
|
||||||
|
|
||||||
|
|
||||||
@ -38,7 +38,7 @@ def main(arguments):
|
|||||||
"""Main function"""
|
"""Main function"""
|
||||||
|
|
||||||
# Check that name exist in */IRPF90_man
|
# Check that name exist in */IRPF90_man
|
||||||
print("Checking that name exists...")
|
print "Checking that name exists..."
|
||||||
all_modules = os.listdir(QP_SRC)
|
all_modules = os.listdir(QP_SRC)
|
||||||
|
|
||||||
f = arguments["<name>"]+".l"
|
f = arguments["<name>"]+".l"
|
||||||
@ -52,21 +52,21 @@ def main(arguments):
|
|||||||
if found: break
|
if found: break
|
||||||
|
|
||||||
if not found:
|
if not found:
|
||||||
print("Error:")
|
print "Error:"
|
||||||
print("The variable/subroutine/function \""+arguments["<name>"] \
|
print "The variable/subroutine/function \""+arguments["<name>"] \
|
||||||
+ "\" was not found in the sources.")
|
+ "\" was not found in the sources."
|
||||||
print("Did you compile the code at the root?")
|
print "Did you compile the code at the root?"
|
||||||
print("Continue? [y/N] ", end=' ')
|
print "Continue? [y/N] ",
|
||||||
cont = sys.stdin.read(1).strip() in ["y", "Y"]
|
cont = sys.stdin.read(1).strip() in ["y", "Y"]
|
||||||
if not cont:
|
if not cont:
|
||||||
print("Aborted")
|
print "Aborted"
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
# Now search in all the files
|
# Now search in all the files
|
||||||
if arguments["--rename"]:
|
if arguments["--rename"]:
|
||||||
print("Replacing...")
|
print "Replacing..."
|
||||||
else:
|
else:
|
||||||
print("Searching...")
|
print "Searching..."
|
||||||
|
|
||||||
name = re.compile(r"\b"+arguments["<name>"]+r"\b", re.IGNORECASE)
|
name = re.compile(r"\b"+arguments["<name>"]+r"\b", re.IGNORECASE)
|
||||||
|
|
||||||
@ -84,15 +84,15 @@ def main(arguments):
|
|||||||
with open(filename, "r") as f:
|
with open(filename, "r") as f:
|
||||||
f_in = f.read()
|
f_in = f.read()
|
||||||
if name.search(f_in):
|
if name.search(f_in):
|
||||||
print(filename)
|
print filename
|
||||||
if arguments["--rename"]:
|
if arguments["--rename"]:
|
||||||
f_new = name.sub(arguments["--rename"], f_in)
|
f_new = name.sub(arguments["--rename"], f_in)
|
||||||
with open(filename, "w") as f:
|
with open(filename, "w") as f:
|
||||||
f.write(f_new)
|
f.write(f_new)
|
||||||
|
|
||||||
print("Done")
|
print "Done"
|
||||||
with open(os.path.join(QP_ROOT, "REPLACE"), 'a') as f:
|
with open(os.path.join(QP_ROOT, "REPLACE"), 'a') as f:
|
||||||
print("qp_name "+" ".join(sys.argv[1:]), file=f)
|
print >>f, "qp_name "+" ".join(sys.argv[1:])
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python3
|
#!/usr/bin/env python2
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
"""
|
"""
|
||||||
Usage:
|
Usage:
|
||||||
@ -6,7 +6,6 @@ Usage:
|
|||||||
qp_plugins download <url> [-n <name>]
|
qp_plugins download <url> [-n <name>]
|
||||||
qp_plugins install <name>...
|
qp_plugins install <name>...
|
||||||
qp_plugins uninstall <name>
|
qp_plugins uninstall <name>
|
||||||
qp_plugins remove <name>
|
|
||||||
qp_plugins update [-r <repo>]
|
qp_plugins update [-r <repo>]
|
||||||
qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
|
qp_plugins create -n <name> [-r <repo>] [<needed_modules>...]
|
||||||
|
|
||||||
@ -25,8 +24,6 @@ Options:
|
|||||||
|
|
||||||
uninstall Uninstall a plugin
|
uninstall Uninstall a plugin
|
||||||
|
|
||||||
remove Uninstall a plugin
|
|
||||||
|
|
||||||
update Update the repository
|
update Update the repository
|
||||||
|
|
||||||
create
|
create
|
||||||
@ -46,9 +43,9 @@ try:
|
|||||||
from module_handler import get_l_module_descendant
|
from module_handler import get_l_module_descendant
|
||||||
from qp_path import QP_SRC, QP_PLUGINS, QP_DATA, QP_ROOT
|
from qp_path import QP_SRC, QP_PLUGINS, QP_DATA, QP_ROOT
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
|
print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
|
||||||
print("(`source ${QP_ROOT}/quantum_package.rc`)")
|
print "(`source ${QP_ROOT}/quantum_package.rc`)"
|
||||||
print(sys.exit(1))
|
print sys.exit(1)
|
||||||
|
|
||||||
|
|
||||||
def save_new_module(path, l_child):
|
def save_new_module(path, l_child):
|
||||||
@ -61,7 +58,7 @@ def save_new_module(path, l_child):
|
|||||||
try:
|
try:
|
||||||
os.makedirs(path)
|
os.makedirs(path)
|
||||||
except OSError:
|
except OSError:
|
||||||
print("The module ({0}) already exists...".format(path))
|
print "The module ({0}) already exists...".format(path)
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
with open(os.path.join(path, "NEED"), "w") as f:
|
with open(os.path.join(path, "NEED"), "w") as f:
|
||||||
@ -97,7 +94,7 @@ end
|
|||||||
|
|
||||||
def get_repositories():
|
def get_repositories():
|
||||||
l_result = [f for f in os.listdir(QP_PLUGINS) \
|
l_result = [f for f in os.listdir(QP_PLUGINS) \
|
||||||
if f not in [".gitignore", "local", "README.rst"] ]
|
if f not in [".gitignore", "local"] ]
|
||||||
return sorted(l_result)
|
return sorted(l_result)
|
||||||
|
|
||||||
|
|
||||||
@ -108,7 +105,7 @@ def main(arguments):
|
|||||||
if arguments["list"]:
|
if arguments["list"]:
|
||||||
if arguments["--repositories"]:
|
if arguments["--repositories"]:
|
||||||
for repo in get_repositories():
|
for repo in get_repositories():
|
||||||
print(repo)
|
print repo
|
||||||
|
|
||||||
else:
|
else:
|
||||||
# Search in QP_PLUGINS all directories with a NEED file
|
# Search in QP_PLUGINS all directories with a NEED file
|
||||||
@ -124,10 +121,9 @@ def main(arguments):
|
|||||||
for (x, y) in l_tmp:
|
for (x, y) in l_tmp:
|
||||||
d_tmp[x] = y
|
d_tmp[x] = y
|
||||||
repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
|
repo_of_plugin[y] = x.replace(QP_PLUGINS+'/','')
|
||||||
l_repository = list(d_tmp.keys())
|
l_repository = d_tmp.keys()
|
||||||
if l_repository == []:
|
if l_repository == []:
|
||||||
l_result = []
|
l_result = []
|
||||||
l_plugins = []
|
|
||||||
else:
|
else:
|
||||||
m_instance = ModuleHandler(l_repository)
|
m_instance = ModuleHandler(l_repository)
|
||||||
l_plugins = [module for module in m_instance.l_module]
|
l_plugins = [module for module in m_instance.l_module]
|
||||||
@ -146,7 +142,7 @@ def main(arguments):
|
|||||||
l_result = [f for f in l_plugins if f not in l_installed]
|
l_result = [f for f in l_plugins if f not in l_installed]
|
||||||
|
|
||||||
for module in sorted(l_result):
|
for module in sorted(l_result):
|
||||||
print("%-30s %-30s"%(module, repo_of_plugin[module]))
|
print "%-30s %-30s"%(module, repo_of_plugin[module])
|
||||||
|
|
||||||
|
|
||||||
if arguments["create"]:
|
if arguments["create"]:
|
||||||
@ -163,29 +159,29 @@ def main(arguments):
|
|||||||
|
|
||||||
path = os.path.join(QP_PLUGINS, repository, name)
|
path = os.path.join(QP_PLUGINS, repository, name)
|
||||||
|
|
||||||
print("Created plugin:")
|
print "Created plugin:"
|
||||||
print(path, '\n')
|
print path, '\n'
|
||||||
|
|
||||||
for children in l_children:
|
for children in l_children:
|
||||||
if children not in m_instance.dict_descendant:
|
if children not in m_instance.dict_descendant:
|
||||||
print("Error: {0} is not a valid module.".format(children))
|
print "Error: {0} is not a valid module.".format(children)
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
print("Needed modules:")
|
print "Needed modules:"
|
||||||
print(l_children, '\n')
|
print l_children, '\n'
|
||||||
|
|
||||||
print("This corresponds to using the following modules:")
|
print "This corresponds to using the following modules:"
|
||||||
print(l_children + m_instance.l_descendant_unique(l_children), '\n')
|
print l_children + m_instance.l_descendant_unique(l_children), '\n'
|
||||||
|
|
||||||
print("Which is reduced to:")
|
print "Which is reduced to:"
|
||||||
l_child_reduce = m_instance.l_reduce_tree(l_children)
|
l_child_reduce = m_instance.l_reduce_tree(l_children)
|
||||||
print(l_child_reduce, '\n')
|
print l_child_reduce, '\n'
|
||||||
|
|
||||||
print("Installation", end=' ')
|
print "Installation",
|
||||||
save_new_module(path, l_child_reduce)
|
save_new_module(path, l_child_reduce)
|
||||||
|
|
||||||
print(" [ OK ]")
|
print " [ OK ]"
|
||||||
print("")
|
print ""
|
||||||
arguments["create"] = False
|
arguments["create"] = False
|
||||||
arguments["install"] = True
|
arguments["install"] = True
|
||||||
main(arguments)
|
main(arguments)
|
||||||
@ -232,7 +228,7 @@ def main(arguments):
|
|||||||
for (x, y) in [os.path.split(f) for f in l_tmp]:
|
for (x, y) in [os.path.split(f) for f in l_tmp]:
|
||||||
d_repo_of_plugin[y] = x
|
d_repo_of_plugin[y] = x
|
||||||
d_repo[x] = None
|
d_repo[x] = None
|
||||||
l_repository = list(d_repo.keys())
|
l_repository = d_repo.keys()
|
||||||
|
|
||||||
d_plugin = get_dict_child(l_repository)
|
d_plugin = get_dict_child(l_repository)
|
||||||
|
|
||||||
@ -240,7 +236,7 @@ def main(arguments):
|
|||||||
d_child.update(d_plugin)
|
d_child.update(d_plugin)
|
||||||
|
|
||||||
normalize_case = {}
|
normalize_case = {}
|
||||||
for name in list(d_local.keys()) + list(d_plugin.keys()):
|
for name in d_local.keys() + d_plugin.keys():
|
||||||
normalize_case[name.lower()] = name
|
normalize_case[name.lower()] = name
|
||||||
|
|
||||||
l_name = [normalize_case[name.lower()] for name in arguments["<name>"]]
|
l_name = [normalize_case[name.lower()] for name in arguments["<name>"]]
|
||||||
@ -248,7 +244,7 @@ def main(arguments):
|
|||||||
for name in l_name:
|
for name in l_name:
|
||||||
|
|
||||||
if name in d_local:
|
if name in d_local:
|
||||||
print("{0} Is already installed".format(name))
|
print "{0} Is already installed".format(name)
|
||||||
|
|
||||||
l_module_descendant = get_l_module_descendant(d_child, l_name)
|
l_module_descendant = get_l_module_descendant(d_child, l_name)
|
||||||
|
|
||||||
@ -256,10 +252,10 @@ def main(arguments):
|
|||||||
|
|
||||||
if l_module_to_cp:
|
if l_module_to_cp:
|
||||||
|
|
||||||
print("Required dependencies:")
|
print "Required dependencies:"
|
||||||
print(l_module_to_cp)
|
print l_module_to_cp
|
||||||
|
|
||||||
print("Installation...", end=' ')
|
print "Installation...",
|
||||||
|
|
||||||
for module_to_cp in l_module_to_cp:
|
for module_to_cp in l_module_to_cp:
|
||||||
src = os.path.join(d_repo_of_plugin[module_to_cp], module_to_cp)
|
src = os.path.join(d_repo_of_plugin[module_to_cp], module_to_cp)
|
||||||
@ -273,12 +269,12 @@ def main(arguments):
|
|||||||
subprocess.check_call([install])
|
subprocess.check_call([install])
|
||||||
os.chdir(wd)
|
os.chdir(wd)
|
||||||
except OSError:
|
except OSError:
|
||||||
print("The src directory is broken. Please remove %s" % des)
|
print "The src directory is broken. Please remove %s" % des
|
||||||
raise
|
raise
|
||||||
subprocess.check_call(["qp_create_ninja", "update"])
|
subprocess.check_call(["qp_create_ninja", "update"])
|
||||||
print("[ OK ]")
|
print "[ OK ]"
|
||||||
|
|
||||||
elif arguments["uninstall"] or arguments["remove"]:
|
elif arguments["uninstall"]:
|
||||||
|
|
||||||
m_instance = ModuleHandler([QP_SRC])
|
m_instance = ModuleHandler([QP_SRC])
|
||||||
d_descendant = m_instance.dict_descendant
|
d_descendant = m_instance.dict_descendant
|
||||||
@ -289,17 +285,17 @@ def main(arguments):
|
|||||||
l_failed = [name for name in l_name if name not in d_local]
|
l_failed = [name for name in l_name if name not in d_local]
|
||||||
|
|
||||||
if l_failed:
|
if l_failed:
|
||||||
print("Plugins not installed:")
|
print "Plugins not installed:"
|
||||||
for name in sorted(l_failed):
|
for name in sorted(l_failed):
|
||||||
print("%s" % name)
|
print "%s" % name
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
l_name_to_remove = l_name + \
|
l_name_to_remove = l_name + \
|
||||||
[module for module in m_instance.l_module \
|
[module for module in m_instance.l_module \
|
||||||
for name in l_name if name in d_descendant[module]]
|
for name in l_name if name in d_descendant[module]]
|
||||||
|
|
||||||
print("Removing plugins:")
|
print "Removing plugins:"
|
||||||
print(l_name_to_remove)
|
print l_name_to_remove
|
||||||
|
|
||||||
for module in set(l_name_to_remove):
|
for module in set(l_name_to_remove):
|
||||||
|
|
||||||
@ -314,7 +310,7 @@ def main(arguments):
|
|||||||
try:
|
try:
|
||||||
os.unlink(os.path.join(QP_SRC, module))
|
os.unlink(os.path.join(QP_SRC, module))
|
||||||
except OSError:
|
except OSError:
|
||||||
print("%s is a core module which can't be removed" % module)
|
print "%s is a core module which can't be removed" % module
|
||||||
|
|
||||||
|
|
||||||
elif arguments["update"]:
|
elif arguments["update"]:
|
||||||
@ -325,7 +321,7 @@ def main(arguments):
|
|||||||
l_repositories = get_repositories()
|
l_repositories = get_repositories()
|
||||||
|
|
||||||
for repo in l_repositories:
|
for repo in l_repositories:
|
||||||
print("Updating ", repo)
|
print "Updating ", repo
|
||||||
os.chdir(os.path.join(QP_PLUGINS,repo))
|
os.chdir(os.path.join(QP_PLUGINS,repo))
|
||||||
git_cmd=["git", "pull"]
|
git_cmd=["git", "pull"]
|
||||||
subprocess.check_call(git_cmd)
|
subprocess.check_call(git_cmd)
|
||||||
|
@ -95,10 +95,6 @@ qp set_file $ezfio
|
|||||||
if [[ $dets -eq 1 ]] ; then
|
if [[ $dets -eq 1 ]] ; then
|
||||||
rm --force -- ${ezfio}/determinants/n_det
|
rm --force -- ${ezfio}/determinants/n_det
|
||||||
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
|
rm --force -- ${ezfio}/determinants/psi_{det,coef}.gz
|
||||||
rm --force -- ${ezfio}/determinants/n_det_qp_edit
|
|
||||||
rm --force -- ${ezfio}/determinants/psi_{det,coef}_qp_edit.gz
|
|
||||||
rm --force -- ${ezfio}/tc_bi_ortho/psi_{l,r}_coef_bi_ortho.gz
|
|
||||||
|
|
||||||
fi
|
fi
|
||||||
|
|
||||||
if [[ $mos -eq 1 ]] ; then
|
if [[ $mos -eq 1 ]] ; then
|
||||||
@ -107,7 +103,6 @@ if [[ $mos -eq 1 ]] ; then
|
|||||||
echo "Warning: You will need to re-define the MO classes"
|
echo "Warning: You will need to re-define the MO classes"
|
||||||
fi
|
fi
|
||||||
rm --recursive --force -- ${ezfio}/mo_basis
|
rm --recursive --force -- ${ezfio}/mo_basis
|
||||||
rm --recursive --force -- ${ezfio}/bi_ortho_mos
|
|
||||||
rm --recursive --force -- ${ezfio}/work/mo_ints_*
|
rm --recursive --force -- ${ezfio}/work/mo_ints_*
|
||||||
fi
|
fi
|
||||||
|
|
||||||
@ -115,7 +110,7 @@ qp_edit --check ${ezfio}
|
|||||||
|
|
||||||
if [[ $mos -eq 1 ]] ; then
|
if [[ $mos -eq 1 ]] ; then
|
||||||
qp set mo_two_e_ints io_mo_two_e_integrals None
|
qp set mo_two_e_ints io_mo_two_e_integrals None
|
||||||
qp set mo_one_e_ints io_mo_integrals_n_e None
|
qp set mo_one_e_ints io_mo_integrals_e_n None
|
||||||
qp set mo_one_e_ints io_mo_integrals_kinetic None
|
qp set mo_one_e_ints io_mo_integrals_kinetic None
|
||||||
qp set mo_one_e_ints io_mo_integrals_pseudo None
|
qp set mo_one_e_ints io_mo_integrals_pseudo None
|
||||||
qp set mo_one_e_ints io_mo_one_e_integrals None
|
qp set mo_one_e_ints io_mo_one_e_integrals None
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python3
|
#!/usr/bin/env python2
|
||||||
|
|
||||||
|
|
||||||
"""
|
"""
|
||||||
@ -7,13 +7,12 @@ setting all MOs as Active, except the n/2 first ones which are set as Core.
|
|||||||
If pseudo-potentials are used, all the MOs are set as Active.
|
If pseudo-potentials are used, all the MOs are set as Active.
|
||||||
|
|
||||||
Usage:
|
Usage:
|
||||||
qp_set_frozen_core [-q|--query] [(-l|-s|-u|--large|--small|--unset)] EZFIO_DIR
|
qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small)] EZFIO_DIR
|
||||||
|
|
||||||
Options:
|
Options:
|
||||||
-q --query Prints in the standard output the number of frozen MOs
|
-q --query Prints in the standard output the number of frozen MOs
|
||||||
-l --large Use a large core
|
-l --large Use a small core
|
||||||
-s --small Use a small core
|
-s --small Use a large core
|
||||||
-u --unset Unset frozen core
|
|
||||||
|
|
||||||
|
|
||||||
Default numbers of frozen electrons:
|
Default numbers of frozen electrons:
|
||||||
@ -50,7 +49,7 @@ import os.path
|
|||||||
try:
|
try:
|
||||||
import qp_path
|
import qp_path
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print("source quantum_package.rc")
|
print "source .quantum_package.rc"
|
||||||
raise
|
raise
|
||||||
|
|
||||||
from docopt import docopt
|
from docopt import docopt
|
||||||
@ -83,16 +82,13 @@ def main(arguments):
|
|||||||
elif charge <= 118: n_frozen += 43
|
elif charge <= 118: n_frozen += 43
|
||||||
|
|
||||||
elif arguments["--small"]:
|
elif arguments["--small"]:
|
||||||
for charge in ezfio.nuclei_nucl_charge:
|
|
||||||
if charge <= 4: pass
|
if charge <= 4: pass
|
||||||
elif charge <= 18: n_frozen += 1
|
elif charge <= 18: n_frozen += 1
|
||||||
elif charge <= 36: n_frozen += 5
|
elif charge <= 36: n_frozen += 5
|
||||||
elif charge <= 54: n_frozen += 9
|
elif charge <= 54: n_frozen += 9
|
||||||
elif charge <= 86: n_frozen += 18
|
elif charge <= 86: n_frozen += 18
|
||||||
elif charge <= 118: n_frozen += 27
|
elif charge <= 118: n_frozen += 27
|
||||||
elif arguments["--unset"]:
|
|
||||||
|
|
||||||
n_frozen = 0
|
|
||||||
else: # default
|
else: # default
|
||||||
for charge in ezfio.nuclei_nucl_charge:
|
for charge in ezfio.nuclei_nucl_charge:
|
||||||
if charge <= 4: pass
|
if charge <= 4: pass
|
||||||
@ -106,7 +102,7 @@ def main(arguments):
|
|||||||
mo_num = ezfio.mo_basis_mo_num
|
mo_num = ezfio.mo_basis_mo_num
|
||||||
|
|
||||||
if arguments["--query"]:
|
if arguments["--query"]:
|
||||||
print(n_frozen)
|
print n_frozen
|
||||||
sys.exit(0)
|
sys.exit(0)
|
||||||
|
|
||||||
if n_frozen == 0:
|
if n_frozen == 0:
|
||||||
|
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python3
|
#!/usr/bin/env python2
|
||||||
|
|
||||||
|
|
||||||
"""
|
"""
|
||||||
@ -23,7 +23,7 @@ import os.path
|
|||||||
try:
|
try:
|
||||||
import qp_path
|
import qp_path
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print("source quantum_package.rc")
|
print "source .quantum_package.rc"
|
||||||
raise
|
raise
|
||||||
|
|
||||||
from docopt import docopt
|
from docopt import docopt
|
||||||
@ -62,7 +62,7 @@ def main(arguments):
|
|||||||
mo_num = ezfio.mo_basis_mo_num
|
mo_num = ezfio.mo_basis_mo_num
|
||||||
|
|
||||||
if arguments["--query"]:
|
if arguments["--query"]:
|
||||||
print(n_frozen)
|
print n_frozen
|
||||||
sys.exit(0)
|
sys.exit(0)
|
||||||
|
|
||||||
if n_frozen == 0:
|
if n_frozen == 0:
|
||||||
|
28
bin/qp_test
28
bin/qp_test
@ -1,4 +1,4 @@
|
|||||||
#!/usr/bin/env python3
|
#!/usr/bin/env python2
|
||||||
# -*- coding: utf-8 -*-
|
# -*- coding: utf-8 -*-
|
||||||
|
|
||||||
"""
|
"""
|
||||||
@ -21,8 +21,8 @@ try:
|
|||||||
from docopt import docopt
|
from docopt import docopt
|
||||||
from qp_path import QP_SRC, QP_TESTS
|
from qp_path import QP_SRC, QP_TESTS
|
||||||
except ImportError:
|
except ImportError:
|
||||||
print("Please check if you have sourced the ${QP_ROOT}/quantum_package.rc")
|
print "Please check if you have sourced the ${QP_ROOT}/quantum_package.rc"
|
||||||
print("(`source ${QP_ROOT}/quantum_package.rc`)")
|
print "(`source ${QP_ROOT}/quantum_package.rc`)"
|
||||||
sys.exit(1)
|
sys.exit(1)
|
||||||
|
|
||||||
|
|
||||||
@ -46,7 +46,7 @@ def main(arguments):
|
|||||||
append_bats(dirname, filenames)
|
append_bats(dirname, filenames)
|
||||||
else:
|
else:
|
||||||
for (dirname, _, filenames) in os.walk(os.getcwd(), followlinks=False):
|
for (dirname, _, filenames) in os.walk(os.getcwd(), followlinks=False):
|
||||||
if "IRPF90_temp" not in dirname and "external" not in dirname:
|
if "IRPF90_temp" not in dirname:
|
||||||
append_bats(dirname, filenames)
|
append_bats(dirname, filenames)
|
||||||
l_bats = [y for _, y in sorted(l_bats)]
|
l_bats = [y for _, y in sorted(l_bats)]
|
||||||
|
|
||||||
@ -54,21 +54,25 @@ def main(arguments):
|
|||||||
os.chdir(QP_TESTS)
|
os.chdir(QP_TESTS)
|
||||||
|
|
||||||
for bats_file in l_bats:
|
for bats_file in l_bats:
|
||||||
print("")
|
print ""
|
||||||
print("-~-~-~-~-~-~")
|
print "-~-~-~-~-~-~"
|
||||||
print("")
|
print ""
|
||||||
print("Running tests for %s"%(bats_file))
|
print "Running tests for %s"%(bats_file)
|
||||||
print("")
|
print ""
|
||||||
if arguments["-v"]:
|
if arguments["-v"]:
|
||||||
|
p = None
|
||||||
if arguments["TEST"]:
|
if arguments["TEST"]:
|
||||||
test = "export TEST=%s ; "%arguments["TEST"]
|
test = "export TEST=%s ; "%arguments["TEST"]
|
||||||
else:
|
else:
|
||||||
test = ""
|
test = ""
|
||||||
os.system(test+" python3 bats_to_sh.py "+bats_file+
|
try:
|
||||||
|
os.system(test+" python2 bats_to_sh.py "+bats_file+
|
||||||
"| bash")
|
"| bash")
|
||||||
|
except:
|
||||||
|
if p:
|
||||||
|
p.terminate()
|
||||||
else:
|
else:
|
||||||
# print(" ".join(["bats", "--verbose-run", "--trace", bats_file]))
|
subprocess.check_call(["bats", bats_file], env=os.environ)
|
||||||
subprocess.check_call(["bats", "--verbose-run", "--trace", bats_file], env=os.environ)
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
3
bin/qpsh
3
bin/qpsh
@ -1,7 +1,6 @@
|
|||||||
#!/bin/bash
|
#!/bin/bash
|
||||||
|
|
||||||
REALPATH=$( cd "$(dirname "$0")" ; pwd -P )
|
export QP_ROOT=$(dirname "$(readlink -f "$0")")/..
|
||||||
export QP_ROOT=${REALPATH}/..
|
|
||||||
|
|
||||||
bash --init-file <(cat << EOF
|
bash --init-file <(cat << EOF
|
||||||
[[ -f /etc/bashrc ]] && source /etc/bashrc
|
[[ -f /etc/bashrc ]] && source /etc/bashrc
|
||||||
|
@ -1,66 +0,0 @@
|
|||||||
{
|
|
||||||
"@context": "https://doi.org/10.5063/schema/codemeta-2.0",
|
|
||||||
"@type": "SoftwareSourceCode",
|
|
||||||
"license": "https://spdx.org/licenses/AGPL-3.0",
|
|
||||||
"codeRepository": "https://github.com/QuantumPackage/qp2",
|
|
||||||
"dateCreated": "2014-04-01",
|
|
||||||
"datePublished": "2019-06-11",
|
|
||||||
"dateModified": "2020-02-21",
|
|
||||||
"downloadUrl": "https://github.com/QuantumPackage/qp2/releases/tag/2.1.2",
|
|
||||||
"issueTracker": "https://github.com/QuantumPackage/qp2/issues",
|
|
||||||
"name": "Quantum Package",
|
|
||||||
"version": "2.1.2",
|
|
||||||
"identifier": "https://doi.org/10.5281/zenodo.3677565",
|
|
||||||
"description": "Programming environment for wave function methods",
|
|
||||||
"applicationCategory": "Quantum Chemistry",
|
|
||||||
"funding": "ERC_863481, CoE_952165",
|
|
||||||
"developmentStatus": "active",
|
|
||||||
"referencePublication": "https://doi.org/10.1021/acs.jctc.9b00176",
|
|
||||||
"funder": {
|
|
||||||
"@type": "Organization",
|
|
||||||
"name": "CNRS"
|
|
||||||
},
|
|
||||||
"keywords": [
|
|
||||||
"selected configuration interaction",
|
|
||||||
"CIPSI"
|
|
||||||
],
|
|
||||||
"programmingLanguage": [
|
|
||||||
"Fortran",
|
|
||||||
"IRPF90",
|
|
||||||
"OCaml",
|
|
||||||
"Python",
|
|
||||||
"C"
|
|
||||||
],
|
|
||||||
"operatingSystem": [
|
|
||||||
"Linux"
|
|
||||||
],
|
|
||||||
"softwareRequirements": [
|
|
||||||
"ZeroMQ"
|
|
||||||
],
|
|
||||||
"author": [
|
|
||||||
{
|
|
||||||
"@type": "Person",
|
|
||||||
"@id": "https://orcid.org/0000-0003-4955-7136",
|
|
||||||
"givenName": "Scemama",
|
|
||||||
"familyName": "Anthony",
|
|
||||||
"email": "scemama@irsamc.ups-tlse.fr",
|
|
||||||
"affiliation": {
|
|
||||||
"@type": "Organization",
|
|
||||||
"name": "Laboratoire de chimie et physique quantiques, Toulouse, CNRS"
|
|
||||||
}
|
|
||||||
}
|
|
||||||
],
|
|
||||||
"contributor": [
|
|
||||||
{
|
|
||||||
"@type": "Person",
|
|
||||||
"givenName": "Emmanuel",
|
|
||||||
"familyName": "Giner",
|
|
||||||
"email": "eginer@lct.jussieu.fr",
|
|
||||||
"affiliation": {
|
|
||||||
"@type": "Organization",
|
|
||||||
"name": "Laboratoire de Chimie Theorique, Paris, CNRS"
|
|
||||||
}
|
|
||||||
}
|
|
||||||
]
|
|
||||||
}
|
|
||||||
|
|
@ -6,7 +6,7 @@
|
|||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||||
#
|
#
|
||||||
[COMMON]
|
[COMMON]
|
||||||
FC : mpiifort -fpic -xCORE-AVX2
|
FC : mpiifort -shared-libgcc -shared-intel -fpic
|
||||||
LAPACK_LIB : -mkl=parallel
|
LAPACK_LIB : -mkl=parallel
|
||||||
IRPF90 : irpf90
|
IRPF90 : irpf90
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DMPI
|
IRPF90_FLAGS : --ninja --align=32 -DMPI
|
||||||
@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
# -ftz : Flushes denormal results to zero
|
# -ftz : Flushes denormal results to zero
|
||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FCFLAGS : -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive
|
FCFLAGS : -xCORE-AVX2 -O2 -ip -ftz -g -traceback -qopt-prefetch=5 -qopt-prefetch-issue-excl-hint -unroll-aggressive
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
#
|
#
|
||||||
|
@ -1,68 +0,0 @@
|
|||||||
# On LUMI
|
|
||||||
#
|
|
||||||
# export SPACK_USER_PREFIX=$HOME/spack
|
|
||||||
# module swap PrgEnv-cray/8.3.3 PrgEnv-gnu/8.3.3
|
|
||||||
# module load spack/22.08
|
|
||||||
# module load openblas/0.3.17-gcc-omp-xi
|
|
||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
|
||||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
|
||||||
# -I . : Include the curent directory (Mandatory)
|
|
||||||
#
|
|
||||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC
|
|
||||||
LAPACK_LIB : -L/appl/lumi/spack/22.08/0.18.1/opt/spack/openblas-0.3.17-xinceno/lib -lopenblas
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
|
||||||
# It also enables optimizations that are not valid
|
|
||||||
# for all standard-compliant programs. It turns on
|
|
||||||
# -ffast-math and the Fortran-specific
|
|
||||||
# -fno-protect-parens and -fstack-arrays.
|
|
||||||
[OPT]
|
|
||||||
FCFLAGS : -Ofast -march=native
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -Ofast
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FCFLAGS : -fcheck=all -g
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -fopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,62 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
|
||||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
|
||||||
# -I . : Include the curent directory (Mandatory)
|
|
||||||
#
|
|
||||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : flang -ffree-line-length-none -I . -mavx -g -fPIC
|
|
||||||
LAPACK_LIB : -llapack -lblas
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
|
||||||
# It also enables optimizations that are not valid
|
|
||||||
# for all standard-compliant programs. It turns on
|
|
||||||
# -ffast-math and the Fortran-specific
|
|
||||||
# -fno-protect-parens and -fstack-arrays.
|
|
||||||
[OPT]
|
|
||||||
FCFLAGS : -Ofast -mavx
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -Ofast
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FCFLAGS : -fcheck=all -g
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -fopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -10,10 +10,10 @@
|
|||||||
#
|
#
|
||||||
#
|
#
|
||||||
[COMMON]
|
[COMMON]
|
||||||
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
|
FC : gfortran -ffree-line-length-none -I . -fPIC
|
||||||
LAPACK_LIB : -lblas -llapack
|
LAPACK_LIB : -lblas -llapack
|
||||||
IRPF90 : irpf90
|
IRPF90 : irpf90
|
||||||
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
|
IRPF90_FLAGS : --ninja --align=32
|
||||||
|
|
||||||
# Global options
|
# Global options
|
||||||
################
|
################
|
||||||
@ -35,7 +35,7 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
# -ffast-math and the Fortran-specific
|
# -ffast-math and the Fortran-specific
|
||||||
# -fno-protect-parens and -fstack-arrays.
|
# -fno-protect-parens and -fstack-arrays.
|
||||||
[OPT]
|
[OPT]
|
||||||
FCFLAGS : -Ofast
|
FCFLAGS : -Ofast -msse4.2
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
@ -51,7 +51,7 @@ FCFLAGS : -Ofast
|
|||||||
# -g : Extra debugging information
|
# -g : Extra debugging information
|
||||||
#
|
#
|
||||||
[DEBUG]
|
[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 : -fcheck=all -g
|
||||||
|
|
||||||
# OpenMP flags
|
# OpenMP flags
|
||||||
#################
|
#################
|
||||||
|
@ -1,62 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
|
||||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
|
||||||
# -I . : Include the curent directory (Mandatory)
|
|
||||||
#
|
|
||||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : gfortran-10 -g -ffree-line-length-none -I . -fPIC
|
|
||||||
LAPACK_LIB : -lblas -llapack
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
|
||||||
# It also enables optimizations that are not valid
|
|
||||||
# for all standard-compliant programs. It turns on
|
|
||||||
# -ffast-math and the Fortran-specific
|
|
||||||
# -fno-protect-parens and -fstack-arrays.
|
|
||||||
[OPT]
|
|
||||||
FCFLAGS : -Ofast
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -Ofast
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -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
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -fopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,65 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
# module load arm
|
|
||||||
# module load gnu
|
|
||||||
# module load acfl
|
|
||||||
#
|
|
||||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
|
||||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
|
||||||
# -I . : Include the curent directory (Mandatory)
|
|
||||||
#
|
|
||||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
|
|
||||||
LAPACK_LIB : -larmpl_lp64_mp
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
|
||||||
# It also enables optimizations that are not valid
|
|
||||||
# for all standard-compliant programs. It turns on
|
|
||||||
# -ffast-math and the Fortran-specific
|
|
||||||
# -fno-protect-parens and -fstack-arrays.
|
|
||||||
[OPT]
|
|
||||||
FCFLAGS : -Ofast
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -Ofast
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FCFLAGS : -g -march=native -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
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -fopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -10,10 +10,10 @@
|
|||||||
#
|
#
|
||||||
#
|
#
|
||||||
[COMMON]
|
[COMMON]
|
||||||
FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC -std=legacy
|
FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC
|
||||||
LAPACK_LIB : -llapack -lblas
|
LAPACK_LIB : -llapack -lblas
|
||||||
IRPF90 : irpf90
|
IRPF90 : irpf90
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
|
IRPF90_FLAGS : --ninja --align=32
|
||||||
|
|
||||||
# Global options
|
# Global options
|
||||||
################
|
################
|
||||||
|
@ -10,10 +10,10 @@
|
|||||||
#
|
#
|
||||||
#
|
#
|
||||||
[COMMON]
|
[COMMON]
|
||||||
FC : gfortran -g -ffree-line-length-none -I . -fPIC -std=legacy
|
FC : gfortran -g -ffree-line-length-none -I . -fPIC
|
||||||
LAPACK_LIB : -lblas -llapack
|
LAPACK_LIB : -lblas -llapack
|
||||||
IRPF90 : irpf90
|
IRPF90 : irpf90
|
||||||
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
|
IRPF90_FLAGS : --ninja --align=32 --assert
|
||||||
|
|
||||||
# Global options
|
# Global options
|
||||||
################
|
################
|
||||||
@ -51,8 +51,7 @@ FCFLAGS : -Ofast
|
|||||||
# -g : Extra debugging information
|
# -g : Extra debugging information
|
||||||
#
|
#
|
||||||
[DEBUG]
|
[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
|
||||||
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
|
# OpenMP flags
|
||||||
#################
|
#################
|
||||||
|
@ -1,63 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
|
||||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
|
||||||
# -I . : Include the curent directory (Mandatory)
|
|
||||||
#
|
|
||||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : gfortran -g -ffree-line-length-none -I . -fPIC -std=legacy
|
|
||||||
LAPACK_LIB : -I${MKLROOT}/include -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_core -lpthread -lm -ldl -lmkl_gnu_thread -lgomp -fopenmp
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
|
||||||
# It also enables optimizations that are not valid
|
|
||||||
# for all standard-compliant programs. It turns on
|
|
||||||
# -ffast-math and the Fortran-specific
|
|
||||||
# -fno-protect-parens and -fstack-arrays.
|
|
||||||
[OPT]
|
|
||||||
FCFLAGS : -Ofast
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -Ofast
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -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 -mavx -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
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -fopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,62 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
|
||||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
|
||||||
# -I . : Include the curent directory (Mandatory)
|
|
||||||
#
|
|
||||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : gfortran -ffree-line-length-none -I . -g -fPIC -std=legacy
|
|
||||||
LAPACK_LIB : -llapack -lblas
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED -DMACOS
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
|
||||||
# It also enables optimizations that are not valid
|
|
||||||
# for all standard-compliant programs. It turns on
|
|
||||||
# -ffast-math and the Fortran-specific
|
|
||||||
# -fno-protect-parens and -fstack-arrays.
|
|
||||||
[OPT]
|
|
||||||
FCFLAGS : -Ofast -march=native
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -Ofast
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FCFLAGS : -fcheck=all -g
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -fopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,62 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
|
||||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
|
||||||
# -I . : Include the curent directory (Mandatory)
|
|
||||||
#
|
|
||||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : gfortran -ffree-line-length-none -I . -mavx -g -fPIC -std=legacy
|
|
||||||
LAPACK_LIB : -I${MKLROOT}/include -L${MKLROOT}/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_core -lpthread -lm -ldl -lmkl_gnu_thread -lgomp -fopenmp
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DSET_NESTED
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
|
||||||
# It also enables optimizations that are not valid
|
|
||||||
# for all standard-compliant programs. It turns on
|
|
||||||
# -ffast-math and the Fortran-specific
|
|
||||||
# -fno-protect-parens and -fstack-arrays.
|
|
||||||
[OPT]
|
|
||||||
FCFLAGS : -Ofast -mavx
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -Ofast
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FCFLAGS : -fcheck=all -g
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -fopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -10,10 +10,10 @@
|
|||||||
#
|
#
|
||||||
#
|
#
|
||||||
[COMMON]
|
[COMMON]
|
||||||
FC : mpif90 -ffree-line-length-none -I . -g -fPIC -std=legacy
|
FC : mpif90 -ffree-line-length-none -I . -g -fPIC
|
||||||
LAPACK_LIB : -lblas -llapack
|
LAPACK_LIB : -lblas -llapack
|
||||||
IRPF90 : irpf90
|
IRPF90 : irpf90
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED
|
IRPF90_FLAGS : --ninja --align=32 -DMPI
|
||||||
|
|
||||||
# Global options
|
# Global options
|
||||||
################
|
################
|
||||||
|
@ -1,62 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
|
||||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
|
||||||
# -I . : Include the curent directory (Mandatory)
|
|
||||||
#
|
|
||||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : mpif90 -ffree-line-length-none -I . -g -fPIC -std=legacy
|
|
||||||
LAPACK_LIB : -lblas -llapack
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DSET_NESTED
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
|
||||||
# It also enables optimizations that are not valid
|
|
||||||
# for all standard-compliant programs. It turns on
|
|
||||||
# -ffast-math and the Fortran-specific
|
|
||||||
# -fno-protect-parens and -fstack-arrays.
|
|
||||||
[OPT]
|
|
||||||
FCFLAGS : -Ofast -msse4.2
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -Ofast -msse4.2
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FCFLAGS : -fcheck=all -g
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -fopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,62 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -ffree-line-length-none : Needed for IRPF90 which produces long lines
|
|
||||||
# -lblas -llapack : Link with libblas and liblapack libraries provided by the system
|
|
||||||
# -I . : Include the curent directory (Mandatory)
|
|
||||||
#
|
|
||||||
# --ninja : Allow the utilisation of ninja. (Mandatory)
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : gfortran -g -ffree-line-length-none -I . -fPIC -march=native -std=legacy
|
|
||||||
LAPACK_LIB : -lopenblas
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 --assert -DSET_NESTED
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -Ofast : Disregard strict standards compliance. Enables all -O3 optimizations.
|
|
||||||
# It also enables optimizations that are not valid
|
|
||||||
# for all standard-compliant programs. It turns on
|
|
||||||
# -ffast-math and the Fortran-specific
|
|
||||||
# -fno-protect-parens and -fstack-arrays.
|
|
||||||
[OPT]
|
|
||||||
FCFLAGS : -Ofast
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -Ofast
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -fcheck=all : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FCFLAGS : -g -march=native -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
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -fopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -9,7 +9,7 @@
|
|||||||
FC : ifort -fpic
|
FC : ifort -fpic
|
||||||
LAPACK_LIB : -mkl=parallel
|
LAPACK_LIB : -mkl=parallel
|
||||||
IRPF90 : irpf90
|
IRPF90 : irpf90
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
|
IRPF90_FLAGS : --ninja --align=32
|
||||||
|
|
||||||
# Global options
|
# Global options
|
||||||
################
|
################
|
@ -1,64 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -mkl=[parallel|sequential] : Use the MKL library
|
|
||||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : mpiifort -fpic
|
|
||||||
LAPACK_LIB : -mkl=parallel
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL -DSET_NESTED
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -xHost : Compile a binary optimized for the current architecture
|
|
||||||
# -O2 : O3 not better than O2.
|
|
||||||
# -ip : Inter-procedural optimizations
|
|
||||||
# -ftz : Flushes denormal results to zero
|
|
||||||
#
|
|
||||||
[OPT]
|
|
||||||
FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g -traceback
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -march=corei7 -O2 -ip -ftz
|
|
||||||
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -traceback : Activate backtrace on runtime
|
|
||||||
# -fpe0 : All floating point exaceptions
|
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FC : -g -traceback
|
|
||||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
|
||||||
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -qopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,63 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -mkl=[parallel|sequential] : Use the MKL library
|
|
||||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : ifort -fpic
|
|
||||||
LAPACK_LIB : -mkl=parallel
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 --define=WITHOUT_TRAILZ --define=WITHOUT_SHIFTRL -DSET_NESTED
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -xHost : Compile a binary optimized for the current architecture
|
|
||||||
# -O2 : O3 not better than O2.
|
|
||||||
# -ip : Inter-procedural optimizations
|
|
||||||
# -ftz : Flushes denormal results to zero
|
|
||||||
#
|
|
||||||
[OPT]
|
|
||||||
FC : -traceback
|
|
||||||
FCFLAGS : -xAVX -O2 -ip -ftz -g
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -traceback : Activate backtrace on runtime
|
|
||||||
# -fpe0 : All floating point exaceptions
|
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FC : -g -traceback
|
|
||||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -qopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,63 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -mkl=[parallel|sequential] : Use the MKL library
|
|
||||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : mpiifort -fpic
|
|
||||||
LAPACK_LIB : -mkl=parallel
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -xHost : Compile a binary optimized for the current architecture
|
|
||||||
# -O2 : O3 not better than O2.
|
|
||||||
# -ip : Inter-procedural optimizations
|
|
||||||
# -ftz : Flushes denormal results to zero
|
|
||||||
#
|
|
||||||
[OPT]
|
|
||||||
FC : -traceback -shared-intel
|
|
||||||
FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -traceback : Activate backtrace on runtime
|
|
||||||
# -fpe0 : All floating point exaceptions
|
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FC : -g -traceback
|
|
||||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -qopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,63 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -mkl=[parallel|sequential] : Use the MKL library
|
|
||||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : ifort -fpic -diag-disable=10448
|
|
||||||
LAPACK_LIB : -mkl=parallel
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -xHost : Compile a binary optimized for the current architecture
|
|
||||||
# -O2 : O3 not better than O2.
|
|
||||||
# -ip : Inter-procedural optimizations
|
|
||||||
# -ftz : Flushes denormal results to zero
|
|
||||||
#
|
|
||||||
[OPT]
|
|
||||||
FC : -traceback
|
|
||||||
FCFLAGS : -xAVX -O2 -ip -ftz -g
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -traceback : Activate backtrace on runtime
|
|
||||||
# -fpe0 : All floating point exaceptions
|
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FC : -g -traceback
|
|
||||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -qopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,64 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -mkl=[parallel|sequential] : Use the MKL library
|
|
||||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : mpiifort -fpic -diag-disable=10448
|
|
||||||
LAPACK_LIB : -mkl=parallel
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -xHost : Compile a binary optimized for the current architecture
|
|
||||||
# -O2 : O3 not better than O2.
|
|
||||||
# -ip : Inter-procedural optimizations
|
|
||||||
# -ftz : Flushes denormal results to zero
|
|
||||||
#
|
|
||||||
[OPT]
|
|
||||||
FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g -traceback
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -march=corei7 -O2 -ip -ftz
|
|
||||||
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -traceback : Activate backtrace on runtime
|
|
||||||
# -fpe0 : All floating point exaceptions
|
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FC : -g -traceback
|
|
||||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
|
||||||
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -qopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,63 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -mkl=[parallel|sequential] : Use the MKL library
|
|
||||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : ifort -fpic -diag-disable=10448
|
|
||||||
LAPACK_LIB : -mkl=parallel
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 --define=WITHOUT_TRAILZ --define=WITHOUT_SHIFTRL
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -xHost : Compile a binary optimized for the current architecture
|
|
||||||
# -O2 : O3 not better than O2.
|
|
||||||
# -ip : Inter-procedural optimizations
|
|
||||||
# -ftz : Flushes denormal results to zero
|
|
||||||
#
|
|
||||||
[OPT]
|
|
||||||
FC : -traceback
|
|
||||||
FCFLAGS : -xAVX -O2 -ip -ftz -g
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -traceback : Activate backtrace on runtime
|
|
||||||
# -fpe0 : All floating point exaceptions
|
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FC : -g -traceback
|
|
||||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -qopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,66 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -mkl=[parallel|sequential] : Use the MKL library
|
|
||||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : ifort -fpic -diag-disable=10448
|
|
||||||
LAPACK_LIB : -mkl=parallel
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : DEBUG ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -xHost : Compile a binary optimized for the current architecture
|
|
||||||
# -O2 : O3 not better than O2.
|
|
||||||
# -ip : Inter-procedural optimizations
|
|
||||||
# -ftz : Flushes denormal results to zero
|
|
||||||
#
|
|
||||||
[OPT]
|
|
||||||
FC : -traceback
|
|
||||||
FCFLAGS : -msse4.2 -O2 -ip -ftz -g
|
|
||||||
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -msse4.2 -O2 -ip -ftz
|
|
||||||
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -traceback : Activate backtrace on runtime
|
|
||||||
# -fpe0 : All floating point exaceptions
|
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
# -msse4.2 : Valgrind needs a very simple x86 executable
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FC : -g -traceback
|
|
||||||
FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
|
|
||||||
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -qopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,63 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -mkl=[parallel|sequential] : Use the MKL library
|
|
||||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : mpiifort -fpic -diag-disable=10448
|
|
||||||
LAPACK_LIB : -mkl=parallel
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -xHost : Compile a binary optimized for the current architecture
|
|
||||||
# -O2 : O3 not better than O2.
|
|
||||||
# -ip : Inter-procedural optimizations
|
|
||||||
# -ftz : Flushes denormal results to zero
|
|
||||||
#
|
|
||||||
[OPT]
|
|
||||||
FC : -traceback -shared-intel
|
|
||||||
FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -traceback : Activate backtrace on runtime
|
|
||||||
# -fpe0 : All floating point exaceptions
|
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FC : -g -traceback
|
|
||||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -qopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,63 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -mkl=[parallel|sequential] : Use the MKL library
|
|
||||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : ifort -fpic -diag-disable=10448
|
|
||||||
LAPACK_LIB : -mkl=parallel
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -xHost : Compile a binary optimized for the current architecture
|
|
||||||
# -O2 : O3 not better than O2.
|
|
||||||
# -ip : Inter-procedural optimizations
|
|
||||||
# -ftz : Flushes denormal results to zero
|
|
||||||
#
|
|
||||||
[OPT]
|
|
||||||
FC : -traceback -shared-intel
|
|
||||||
FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -traceback : Activate backtrace on runtime
|
|
||||||
# -fpe0 : All floating point exaceptions
|
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FC : -g -traceback
|
|
||||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -qopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,64 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -mkl=[parallel|sequential] : Use the MKL library
|
|
||||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : mpiifort -fpic -diag-disable=10448
|
|
||||||
LAPACK_LIB : -mkl=parallel
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -xHost : Compile a binary optimized for the current architecture
|
|
||||||
# -O2 : O3 not better than O2.
|
|
||||||
# -ip : Inter-procedural optimizations
|
|
||||||
# -ftz : Flushes denormal results to zero
|
|
||||||
#
|
|
||||||
[OPT]
|
|
||||||
FCFLAGS : -msse4.2 -O2 -ip -ftz -g -traceback
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -msse4.2 -O2 -ip -ftz
|
|
||||||
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -traceback : Activate backtrace on runtime
|
|
||||||
# -fpe0 : All floating point exaceptions
|
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FC : -g -traceback
|
|
||||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
|
||||||
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -qopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -1,63 +0,0 @@
|
|||||||
# Common flags
|
|
||||||
##############
|
|
||||||
#
|
|
||||||
# -mkl=[parallel|sequential] : Use the MKL library
|
|
||||||
# --ninja : Allow the utilisation of ninja. It is mandatory !
|
|
||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
|
||||||
#
|
|
||||||
[COMMON]
|
|
||||||
FC : ifort -fpic -diag-disable=5462 -diag-disable=10448
|
|
||||||
LAPACK_LIB : -mkl=parallel
|
|
||||||
IRPF90 : irpf90
|
|
||||||
IRPF90_FLAGS : --ninja --align=64 -DINTEL
|
|
||||||
|
|
||||||
# Global options
|
|
||||||
################
|
|
||||||
#
|
|
||||||
# 1 : Activate
|
|
||||||
# 0 : Deactivate
|
|
||||||
#
|
|
||||||
[OPTION]
|
|
||||||
MODE : OPT ; [ OPT | PROFILE | DEBUG ] : Chooses the section below
|
|
||||||
CACHE : 0 ; Enable cache_compile.py
|
|
||||||
OPENMP : 1 ; Append OpenMP flags
|
|
||||||
|
|
||||||
# Optimization flags
|
|
||||||
####################
|
|
||||||
#
|
|
||||||
# -xHost : Compile a binary optimized for the current architecture
|
|
||||||
# -O2 : O3 not better than O2.
|
|
||||||
# -ip : Inter-procedural optimizations
|
|
||||||
# -ftz : Flushes denormal results to zero
|
|
||||||
#
|
|
||||||
[OPT]
|
|
||||||
FC : -traceback
|
|
||||||
FCFLAGS : -xHost -O2 -ip -ftz -g
|
|
||||||
|
|
||||||
# Profiling flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[PROFILE]
|
|
||||||
FC : -p -g
|
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|
||||||
|
|
||||||
# Debugging flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
# -traceback : Activate backtrace on runtime
|
|
||||||
# -fpe0 : All floating point exaceptions
|
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
|
||||||
# -g : Extra debugging information
|
|
||||||
# -xSSE2 : Valgrind needs a very simple x86 executable
|
|
||||||
#
|
|
||||||
[DEBUG]
|
|
||||||
FC : -g -traceback
|
|
||||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
|
||||||
|
|
||||||
# OpenMP flags
|
|
||||||
#################
|
|
||||||
#
|
|
||||||
[OPENMP]
|
|
||||||
FC : -qopenmp
|
|
||||||
IRPF90_FLAGS : --openmp
|
|
||||||
|
|
@ -9,7 +9,7 @@
|
|||||||
FC : ifort -fpic
|
FC : ifort -fpic
|
||||||
LAPACK_LIB : -mkl=parallel
|
LAPACK_LIB : -mkl=parallel
|
||||||
IRPF90 : irpf90
|
IRPF90 : irpf90
|
||||||
IRPF90_FLAGS : --ninja --align=64 -DINTEL -DSET_NESTED
|
IRPF90_FLAGS : --ninja --align=32
|
||||||
|
|
||||||
# Global options
|
# Global options
|
||||||
################
|
################
|
||||||
@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FC : -traceback
|
FC : -traceback
|
||||||
FCFLAGS : -xHost -O2 -ip -ftz -g
|
FCFLAGS : -mavx -O2 -ip -ftz -g
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
@ -9,7 +9,7 @@
|
|||||||
FC : mpiifort -fpic
|
FC : mpiifort -fpic
|
||||||
LAPACK_LIB : -mkl=parallel
|
LAPACK_LIB : -mkl=parallel
|
||||||
IRPF90 : irpf90
|
IRPF90 : irpf90
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DMPI -DINTEL -DSET_NESTED
|
IRPF90_FLAGS : --ninja --align=32 -DMPI
|
||||||
|
|
||||||
# Global options
|
# Global options
|
||||||
################
|
################
|
||||||
@ -31,14 +31,14 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
# -ftz : Flushes denormal results to zero
|
# -ftz : Flushes denormal results to zero
|
||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FCFLAGS : -msse4.2 -O2 -ip -ftz -g -traceback
|
FCFLAGS : -march=corei7-avx -O2 -ip -ftz -g -traceback
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
#
|
#
|
||||||
[PROFILE]
|
[PROFILE]
|
||||||
FC : -p -g
|
FC : -p -g
|
||||||
FCFLAGS : -msse4.2 -O2 -ip -ftz
|
FCFLAGS : -march=corei7 -O2 -ip -ftz
|
||||||
|
|
||||||
|
|
||||||
# Debugging flags
|
# Debugging flags
|
@ -9,7 +9,7 @@
|
|||||||
FC : ifort -fpic
|
FC : ifort -fpic
|
||||||
LAPACK_LIB : -mkl=parallel
|
LAPACK_LIB : -mkl=parallel
|
||||||
IRPF90 : irpf90
|
IRPF90 : irpf90
|
||||||
IRPF90_FLAGS : --ninja --align=32 --assert -DINTEL -DSET_NESTED
|
IRPF90_FLAGS : --ninja --align=32 --assert
|
||||||
|
|
||||||
# Global options
|
# Global options
|
||||||
################
|
################
|
||||||
@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FC : -traceback
|
FC : -traceback
|
||||||
FCFLAGS : -msse4.2 -O2 -ip -ftz -g
|
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
|
||||||
|
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
@ -40,7 +40,7 @@ FCFLAGS : -msse4.2 -O2 -ip -ftz -g
|
|||||||
#
|
#
|
||||||
[PROFILE]
|
[PROFILE]
|
||||||
FC : -p -g
|
FC : -p -g
|
||||||
FCFLAGS : -msse4.2 -O2 -ip -ftz
|
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||||
|
|
||||||
|
|
||||||
# Debugging flags
|
# Debugging flags
|
||||||
@ -50,11 +50,11 @@ FCFLAGS : -msse4.2 -O2 -ip -ftz
|
|||||||
# -fpe0 : All floating point exaceptions
|
# -fpe0 : All floating point exaceptions
|
||||||
# -C : Checks uninitialized variables, array subscripts, etc...
|
# -C : Checks uninitialized variables, array subscripts, etc...
|
||||||
# -g : Extra debugging information
|
# -g : Extra debugging information
|
||||||
# -msse4.2 : Valgrind needs a very simple x86 executable
|
# -xSSE2 : Valgrind needs a very simple x86 executable
|
||||||
#
|
#
|
||||||
[DEBUG]
|
[DEBUG]
|
||||||
FC : -g -traceback
|
FC : -g -traceback
|
||||||
FCFLAGS : -msse4.2 -check all -debug all -fpe-all=0 -implicitnone
|
FCFLAGS : -xSSE4.2 -C -fpe0 -implicitnone
|
||||||
|
|
||||||
|
|
||||||
# OpenMP flags
|
# OpenMP flags
|
@ -9,7 +9,7 @@
|
|||||||
FC : ifort -fpic
|
FC : ifort -fpic
|
||||||
LAPACK_LIB : -mkl=parallel
|
LAPACK_LIB : -mkl=parallel
|
||||||
IRPF90 : irpf90
|
IRPF90 : irpf90
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
|
IRPF90_FLAGS : --ninja --align=32
|
||||||
|
|
||||||
# Global options
|
# Global options
|
||||||
################
|
################
|
||||||
@ -32,14 +32,14 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FC : -traceback
|
FC : -traceback
|
||||||
FCFLAGS : -xAVX -O2 -ip -ftz -g
|
FCFLAGS : -march=core-avx2 -O2 -ip -ftz -g
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
#
|
#
|
||||||
[PROFILE]
|
[PROFILE]
|
||||||
FC : -p -g
|
FC : -p -g
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
FCFLAGS : -march=core-avx2 -O2 -ip -ftz
|
||||||
|
|
||||||
# Debugging flags
|
# Debugging flags
|
||||||
#################
|
#################
|
@ -6,10 +6,10 @@
|
|||||||
# --align=32 : Align all provided arrays on a 32-byte boundary
|
# --align=32 : Align all provided arrays on a 32-byte boundary
|
||||||
#
|
#
|
||||||
[COMMON]
|
[COMMON]
|
||||||
FC : ifort -fpic -diag-disable=10448
|
FC : mpiifort -fpic
|
||||||
LAPACK_LIB : -mkl=parallel
|
LAPACK_LIB : -mkl=parallel
|
||||||
IRPF90 : irpf90
|
IRPF90 : irpf90
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL
|
IRPF90_FLAGS : --ninja --align=32 -DMPI
|
||||||
|
|
||||||
# Global options
|
# Global options
|
||||||
################
|
################
|
||||||
@ -31,8 +31,7 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
# -ftz : Flushes denormal results to zero
|
# -ftz : Flushes denormal results to zero
|
||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FC : -traceback
|
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g -traceback
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
|
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
||||||
#################
|
#################
|
||||||
@ -41,6 +40,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz -g
|
|||||||
FC : -p -g
|
FC : -p -g
|
||||||
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
||||||
|
|
||||||
|
|
||||||
# Debugging flags
|
# Debugging flags
|
||||||
#################
|
#################
|
||||||
#
|
#
|
||||||
@ -54,6 +54,7 @@ FCFLAGS : -xSSE4.2 -O2 -ip -ftz
|
|||||||
FC : -g -traceback
|
FC : -g -traceback
|
||||||
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
FCFLAGS : -xSSE2 -C -fpe0 -implicitnone
|
||||||
|
|
||||||
|
|
||||||
# OpenMP flags
|
# OpenMP flags
|
||||||
#################
|
#################
|
||||||
#
|
#
|
@ -9,7 +9,7 @@
|
|||||||
FC : ifort -fpic
|
FC : ifort -fpic
|
||||||
LAPACK_LIB : -mkl=parallel
|
LAPACK_LIB : -mkl=parallel
|
||||||
IRPF90 : irpf90
|
IRPF90 : irpf90
|
||||||
IRPF90_FLAGS : --ninja --align=32 -DINTEL -DSET_NESTED
|
IRPF90_FLAGS : --ninja --align=32
|
||||||
|
|
||||||
# Global options
|
# Global options
|
||||||
################
|
################
|
||||||
@ -31,7 +31,7 @@ OPENMP : 1 ; Append OpenMP flags
|
|||||||
# -ftz : Flushes denormal results to zero
|
# -ftz : Flushes denormal results to zero
|
||||||
#
|
#
|
||||||
[OPT]
|
[OPT]
|
||||||
FC : -traceback -shared-intel
|
FC : -traceback
|
||||||
FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
|
FCFLAGS : -O2 -ip -g -march=core-avx2 -align array64byte -fma -ftz -fomit-frame-pointer
|
||||||
|
|
||||||
# Profiling flags
|
# Profiling flags
|
409
configure
vendored
409
configure
vendored
@ -3,32 +3,34 @@
|
|||||||
# Quantum Package configuration script
|
# Quantum Package configuration script
|
||||||
#
|
#
|
||||||
|
|
||||||
|
TEMP=$(getopt -o c:i:h -l config:,install:,help -n $0 -- "$@") || exit 1
|
||||||
|
eval set -- "$TEMP"
|
||||||
|
|
||||||
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
|
export QP_ROOT="$( cd "$(dirname "$0")" ; pwd -P )"
|
||||||
echo "QP_ROOT="$QP_ROOT
|
echo "QP_ROOT="$QP_ROOT
|
||||||
unset CC
|
unset CC
|
||||||
unset CCXX
|
unset CCXX
|
||||||
|
|
||||||
TREXIO_VERSION=2.4.2
|
|
||||||
|
|
||||||
# Force GCC instead of ICC for dependencies
|
# Force GCC instead of ICC for dependencies
|
||||||
export CC=gcc
|
export CC=gcc
|
||||||
|
|
||||||
# Download submodules
|
|
||||||
git submodule init
|
|
||||||
git submodule update
|
|
||||||
|
|
||||||
# Update ARM or x86 dependencies
|
# /!\ When updating version, update also etc files
|
||||||
SYSTEM=$(uname -s)
|
|
||||||
if [[ $SYSTEM = "Linux" ]] ; then
|
EZFIO_TGZ="EZFIO.1.6.2.tar.gz"
|
||||||
SYSTEM=""
|
BATS_URL="https://github.com/bats-core/bats-core/archive/v1.1.0.tar.gz"
|
||||||
fi
|
BUBBLE_URL="https://github.com/projectatomic/bubblewrap/releases/download/v0.3.3/bubblewrap-0.3.3.tar.xz"
|
||||||
ARCHITECTURE=$(uname -m)$SYSTEM
|
DOCOPT_URL="https://github.com/docopt/docopt/archive/0.6.2.tar.gz"
|
||||||
cd ${QP_ROOT}/external/qp2-dependencies
|
BSE_URL="https://github.com/MolSSI-BSE/basis_set_exchange/archive/v0.8.11.tar.gz"
|
||||||
git checkout master
|
F77ZMQ_URL="https://github.com/scemama/f77_zmq/archive/v4.2.5.tar.gz"
|
||||||
git pull
|
GMP_URL="ftp://ftp.gnu.org/gnu/gmp/gmp-6.1.2.tar.bz2"
|
||||||
echo "Architecture: $ARCHITECTURE"
|
IRPF90_URL="https://gitlab.com/scemama/irpf90/-/archive/v1.7.6/irpf90-v1.7.6.tar.gz"
|
||||||
cd ${QP_ROOT}
|
LIBCAP_URL="https://git.kernel.org/pub/scm/linux/kernel/git/morgan/libcap.git/snapshot/libcap-2.25.tar.gz"
|
||||||
|
NINJA_URL="https://github.com/ninja-build/ninja/releases/download/v1.8.2/ninja-linux.zip"
|
||||||
|
OCAML_URL="https://raw.githubusercontent.com/ocaml/opam/master/shell/install.sh"
|
||||||
|
RESULTS_URL="https://gitlab.com/scemama/resultsFile/-/archive/v1.0/resultsFile-v1.0.tar.gz"
|
||||||
|
ZEROMQ_URL="https://github.com/zeromq/libzmq/releases/download/v4.2.5/zeromq-4.2.5.tar.gz"
|
||||||
|
ZLIB_URL="https://www.zlib.net/zlib-1.2.11.tar.gz"
|
||||||
|
|
||||||
|
|
||||||
function help()
|
function help()
|
||||||
@ -37,19 +39,17 @@ function help()
|
|||||||
Quantum Package configuration script.
|
Quantum Package configuration script.
|
||||||
|
|
||||||
Usage:
|
Usage:
|
||||||
$(basename $0) -c <file>
|
$(basename $0) -c <file> | --config=<file>
|
||||||
$(basename $0) -h
|
$(basename $0) -h | --help
|
||||||
$(basename $0) -i <package>
|
$(basename $0) -i <package> | --install=<package>
|
||||||
$(basename $0) -g [nvidia|intel|none]
|
|
||||||
|
|
||||||
Options:
|
Options:
|
||||||
-c <file> Define a COMPILATION configuration file,
|
-c, --config=<file> Define a COMPILATION configuration file,
|
||||||
in "${QP_ROOT}/config/".
|
in "${QP_ROOT}/config/".
|
||||||
-h Print the HELP message
|
-h, --help Print the HELP message
|
||||||
-i <package> INSTALL <package>. Use at your OWN RISK:
|
-i, --install=<package> INSTALL <package>. Use at your OWN RISK:
|
||||||
no support will be provided for the installation of
|
no support will be provided for the installation of
|
||||||
dependencies.
|
dependencies.
|
||||||
-g [nvidia|intel|none] Choose GPU acceleration
|
|
||||||
|
|
||||||
Example:
|
Example:
|
||||||
./$(basename $0) -c config/gfortran.cfg
|
./$(basename $0) -c config/gfortran.cfg
|
||||||
@ -83,77 +83,66 @@ function execute () {
|
|||||||
}
|
}
|
||||||
|
|
||||||
PACKAGES=""
|
PACKAGES=""
|
||||||
|
OCAML_PACKAGES="ocamlbuild cryptokit zmq sexplib ppx_sexp_conv ppx_deriving getopt"
|
||||||
|
|
||||||
|
while true ; do
|
||||||
while getopts "d:c:i:g:h" c ; do
|
case "$1" in
|
||||||
case "$c" in
|
-c|--config)
|
||||||
c)
|
case "$2" in
|
||||||
case "$OPTARG" in
|
|
||||||
"") help ; break;;
|
"") help ; break;;
|
||||||
*) if [[ -f $OPTARG ]] ; then
|
*) if [[ -f $2 ]] ; then
|
||||||
CONFIG="$OPTARG"
|
CONFIG="$2"
|
||||||
else
|
else
|
||||||
error "error: configuration file $OPTARG not found."
|
error "error: configuration file $2 not found."
|
||||||
exit 1
|
exit 1
|
||||||
fi
|
fi
|
||||||
esac;;
|
esac
|
||||||
i)
|
shift 2;;
|
||||||
case "$OPTARG" in
|
-i|--install)
|
||||||
|
case "$2" in
|
||||||
"") help ; break;;
|
"") help ; break;;
|
||||||
*) PACKAGES="${PACKAGE} $OPTARG"
|
*) PACKAGES="${PACKAGE} $2"
|
||||||
esac;;
|
esac
|
||||||
g)
|
shift 2;;
|
||||||
GPU=$OPTARG;
|
-h|-help|--help)
|
||||||
break;;
|
|
||||||
h)
|
|
||||||
help
|
help
|
||||||
exit 0;;
|
exit 0;;
|
||||||
|
--) shift ; break ;;
|
||||||
*)
|
*)
|
||||||
error $(basename $0)": unknown option $c, try -h for help"
|
error $(basename $0)": unknown option $1, try --help"
|
||||||
exit 2;;
|
exit 2;;
|
||||||
esac
|
esac
|
||||||
done
|
done
|
||||||
|
|
||||||
# Handle GPU acceleration
|
|
||||||
rm -f ${QP_ROOT}/src/gpu_arch
|
|
||||||
case "$GPU" in
|
|
||||||
amd) # AMD
|
|
||||||
echo "Activating AMD GPU acceleration"
|
|
||||||
ln -s ${QP_ROOT}/plugins/local/gpu_amd ${QP_ROOT}/src/gpu_arch
|
|
||||||
;;
|
|
||||||
intel) # Intel
|
|
||||||
echo "Activating Intel GPU acceleration (EXPERIMENTAL)"
|
|
||||||
ln -s ${QP_ROOT}/plugins/local/gpu_intel ${QP_ROOT}/src/gpu_arch
|
|
||||||
;;
|
|
||||||
nvidia) # Nvidia
|
|
||||||
echo "Activating Nvidia GPU acceleration"
|
|
||||||
ln -s ${QP_ROOT}/plugins/local/gpu_nvidia ${QP_ROOT}/src/gpu_arch
|
|
||||||
;;
|
|
||||||
*) # No Acceleration
|
|
||||||
echo "Disabling GPU acceleration"
|
|
||||||
ln -s ${QP_ROOT}/plugins/local/gpu_x86 ${QP_ROOT}/src/gpu_arch
|
|
||||||
;;
|
|
||||||
esac
|
|
||||||
|
|
||||||
# Trim leading and trailing spaces
|
# Trim leading and trailing spaces
|
||||||
PACKAGES=$(echo $PACKAGES | xargs)
|
PACKAGES=$(echo $PACKAGES | xargs)
|
||||||
|
|
||||||
echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc
|
echo "export QP_ROOT=\"$QP_ROOT\"" > ${QP_ROOT}/etc/00.qp_root.rc
|
||||||
|
|
||||||
source ${QP_ROOT}/quantum_package.rc
|
source quantum_package.rc
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
function fail() {
|
function fail() {
|
||||||
echo "You can try to install it using the -i option."
|
echo "You can try to install it using the -i option."
|
||||||
echo "Please refer to INSTALL.rst to install the missing dependencies."
|
echo "Please refer to INSTALL.rst to install the missing dependencies."
|
||||||
exit -1
|
exit 1
|
||||||
}
|
}
|
||||||
|
|
||||||
function success() {
|
function success() {
|
||||||
echo ""
|
echo ""
|
||||||
echo "Configuration successful."
|
echo "Configuration successful."
|
||||||
exit 0
|
exit 1
|
||||||
|
}
|
||||||
|
|
||||||
|
function download() {
|
||||||
|
echo "Downloading $1"
|
||||||
|
echo ""
|
||||||
|
printf "\e[0;34m"
|
||||||
|
wget --no-check-certificate $1 --output-document=$2 || error "Unable to download $1"
|
||||||
|
printf "\e[m"
|
||||||
|
echo "Saved dowloaded file as $2"
|
||||||
|
echo ""
|
||||||
}
|
}
|
||||||
|
|
||||||
function not_found() {
|
function not_found() {
|
||||||
@ -165,7 +154,7 @@ function find_exe() {
|
|||||||
}
|
}
|
||||||
|
|
||||||
function find_python_lib() {
|
function find_python_lib() {
|
||||||
python3 -c "import $1" &> /dev/null && echo "$1" || not_found
|
python2 -c "import $1" &> /dev/null && echo "$1" || not_found
|
||||||
}
|
}
|
||||||
|
|
||||||
function find_lib() {
|
function find_lib() {
|
||||||
@ -188,15 +177,16 @@ function find_dir() {
|
|||||||
fi
|
fi
|
||||||
}
|
}
|
||||||
|
|
||||||
# Make program believe stdin is a tty
|
|
||||||
function faketty() {
|
|
||||||
script -qfc "$(printf "%q " "$@")" /dev/null
|
|
||||||
}
|
|
||||||
|
|
||||||
# Install IRPF90 if needed
|
# Extract EZFIO if needed
|
||||||
IRPF90=$(find_exe irpf90)
|
EZFIO=$(find_dir "${QP_ROOT}"/external/ezfio)
|
||||||
if [[ ${IRPF90} = $(not_found) ]] ; then
|
if [[ ${EZFIO} = $(not_found) ]] ; then
|
||||||
make -C ${QP_ROOT}/external/irpf90
|
execute << EOF
|
||||||
|
cd "\${QP_ROOT}"/external
|
||||||
|
tar --gunzip --extract --file ${EZFIO_TGZ}
|
||||||
|
rm -rf ezfio
|
||||||
|
mv EZFIO ezfio
|
||||||
|
EOF
|
||||||
fi
|
fi
|
||||||
|
|
||||||
|
|
||||||
@ -221,7 +211,7 @@ if [[ "${PACKAGES}.x" != ".x" ]] ; then
|
|||||||
fi
|
fi
|
||||||
|
|
||||||
if [[ ${PACKAGES} = all ]] ; then
|
if [[ ${PACKAGES} = all ]] ; then
|
||||||
PACKAGES="zlib ninja zeromq f77zmq gmp ocaml docopt resultsFile bats trexio"
|
PACKAGES="zlib ninja irpf90 zeromq f77zmq gmp libcap bwrap ocaml ezfio docopt resultsFile bats"
|
||||||
fi
|
fi
|
||||||
|
|
||||||
|
|
||||||
@ -229,127 +219,156 @@ for PACKAGE in ${PACKAGES} ; do
|
|||||||
|
|
||||||
if [[ ${PACKAGE} = ninja ]] ; then
|
if [[ ${PACKAGE} = ninja ]] ; then
|
||||||
|
|
||||||
|
download ${NINJA_URL} "${QP_ROOT}"/external/ninja.zip
|
||||||
execute << EOF
|
execute << EOF
|
||||||
rm -f "\${QP_ROOT}"/bin/ninja
|
rm -f "\${QP_ROOT}"/bin/ninja
|
||||||
tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
|
unzip "\${QP_ROOT}"/external/ninja.zip -d "\${QP_ROOT}"/bin
|
||||||
mv ninja "\${QP_ROOT}"/bin/
|
|
||||||
EOF
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = trexio-nohdf5 ]] ; then
|
|
||||||
|
|
||||||
VERSION=$TREXIO_VERSION
|
|
||||||
execute << EOF
|
|
||||||
cd "\${QP_ROOT}"/external
|
|
||||||
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
|
|
||||||
rm -rf trexio-${VERSION}
|
|
||||||
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
|
||||||
cd trexio-${VERSION}
|
|
||||||
./configure --prefix=\${QP_ROOT} --without-hdf5 CFLAGS='-g'
|
|
||||||
(make -j 8 || make) && make check && make -j 8 install
|
|
||||||
tar -zxvf "\${QP_ROOT}"/external/qp2-dependencies/${ARCHITECTURE}/ninja.tar.gz
|
|
||||||
mv ninja "\${QP_ROOT}"/bin/
|
|
||||||
EOF
|
|
||||||
elif [[ ${PACKAGE} = trexio ]] ; then
|
|
||||||
|
|
||||||
VERSION=$TREXIO_VERSION
|
|
||||||
execute << EOF
|
|
||||||
cd "\${QP_ROOT}"/external
|
|
||||||
wget https://github.com/TREX-CoE/trexio/releases/download/v${VERSION}/trexio-${VERSION}.tar.gz
|
|
||||||
rm -rf trexio-${VERSION}
|
|
||||||
tar -zxf trexio-${VERSION}.tar.gz && rm trexio-${VERSION}.tar.gz
|
|
||||||
cd trexio-${VERSION}
|
|
||||||
./configure --prefix=\${QP_ROOT} CFLAGS="-g"
|
|
||||||
(make -j 8 || make) && make check && make -j 8 install
|
|
||||||
EOF
|
|
||||||
elif [[ ${PACKAGE} = qmckl ]] ; then
|
|
||||||
|
|
||||||
VERSION=0.5.4
|
|
||||||
execute << EOF
|
|
||||||
cd "\${QP_ROOT}"/external
|
|
||||||
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
|
|
||||||
rm -rf qmckl-${VERSION}
|
|
||||||
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
|
||||||
cd qmckl-${VERSION}
|
|
||||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc CFLAGS='-g'
|
|
||||||
(make -j 8 || make) && make check && make install
|
|
||||||
EOF
|
|
||||||
elif [[ ${PACKAGE} = qmckl-intel ]] ; then
|
|
||||||
|
|
||||||
VERSION=0.5.4
|
|
||||||
execute << EOF
|
|
||||||
cd "\${QP_ROOT}"/external
|
|
||||||
wget https://github.com/TREX-CoE/qmckl/releases/download/v${VERSION}/qmckl-${VERSION}.tar.gz
|
|
||||||
rm -rf qmckl-${VERSION}
|
|
||||||
tar -zxf qmckl-${VERSION}.tar.gz && rm qmckl-${VERSION}.tar.gz
|
|
||||||
cd qmckl-${VERSION}
|
|
||||||
./configure --prefix=\${QP_ROOT} --enable-hpc --disable-doc --with-icc --with-ifort CFLAGS='-g'
|
|
||||||
(make -j 8 || make) && make check && make install
|
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = gmp ]] ; then
|
elif [[ ${PACKAGE} = gmp ]] ; then
|
||||||
|
|
||||||
|
download ${GMP_URL} "${QP_ROOT}"/external/gmp.tar.bz2
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
cd "\${QP_ROOT}"/external
|
||||||
tar --bzip2 --extract --file qp2-dependencies/gmp-6.1.2.tar.bz2
|
tar --bzip2 --extract --file gmp.tar.bz2
|
||||||
cd gmp-6.1.2
|
rm gmp.tar.bz2
|
||||||
|
cd gmp*
|
||||||
./configure --prefix=$QP_ROOT && make -j 8
|
./configure --prefix=$QP_ROOT && make -j 8
|
||||||
make -j 8 install
|
make install
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
|
elif [[ ${PACKAGE} = libcap ]] ; then
|
||||||
|
|
||||||
|
download ${LIBCAP_URL} "${QP_ROOT}"/external/libcap.tar.gz
|
||||||
|
execute << EOF
|
||||||
|
cd "\${QP_ROOT}"/external
|
||||||
|
tar --gunzip --extract --file libcap.tar.gz
|
||||||
|
rm libcap.tar.gz
|
||||||
|
cd libcap-*/libcap
|
||||||
|
prefix=$QP_ROOT make install
|
||||||
|
EOF
|
||||||
|
|
||||||
|
elif [[ ${PACKAGE} = bwrap ]] ; then
|
||||||
|
|
||||||
|
download ${BUBBLE_URL} "${QP_ROOT}"/external/bwrap.tar.xz
|
||||||
|
execute << EOF
|
||||||
|
cd "\${QP_ROOT}"/external
|
||||||
|
tar --xz --extract --file bwrap.tar.xz
|
||||||
|
rm bwrap.tar.xz
|
||||||
|
cd bubblewrap*
|
||||||
|
./configure --prefix=$QP_ROOT && make -j 8
|
||||||
|
make install-exec-am
|
||||||
|
EOF
|
||||||
|
|
||||||
|
elif [[ ${PACKAGE} = irpf90 ]] ; then
|
||||||
|
|
||||||
|
# When changing version of irpf90, don't forget to update etc/irpf90.rc
|
||||||
|
download ${IRPF90_URL} "${QP_ROOT}"/external/irpf90.tar.gz
|
||||||
|
execute << EOF
|
||||||
|
cd "\${QP_ROOT}"/external
|
||||||
|
tar --gunzip --extract --file irpf90.tar.gz
|
||||||
|
rm irpf90.tar.gz
|
||||||
|
cd irpf90-*
|
||||||
|
make
|
||||||
|
EOF
|
||||||
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = zeromq ]] ; then
|
elif [[ ${PACKAGE} = zeromq ]] ; then
|
||||||
|
|
||||||
|
download ${ZEROMQ_URL} "${QP_ROOT}"/external/zeromq.tar.gz
|
||||||
execute << EOF
|
execute << EOF
|
||||||
export CC=gcc
|
|
||||||
export CXX=g++
|
|
||||||
cd "\${QP_ROOT}"/external
|
cd "\${QP_ROOT}"/external
|
||||||
tar --gunzip --extract --file qp2-dependencies/zeromq-4.2.5.tar.gz
|
tar --gunzip --extract --file zeromq.tar.gz
|
||||||
|
rm zeromq.tar.gz
|
||||||
cd zeromq-*
|
cd zeromq-*
|
||||||
[[ "${SYSTEM}" = "Darwin" ]] && ./autogen.sh
|
|
||||||
./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
|
./configure --prefix="\$QP_ROOT" --without-libsodium --enable-libunwind=no
|
||||||
make -j 8
|
make
|
||||||
make install
|
make install
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = f77zmq ]] ; then
|
elif [[ ${PACKAGE} = f77zmq ]] ; then
|
||||||
|
|
||||||
|
download ${F77ZMQ_URL} "${QP_ROOT}"/external/f77_zmq.tar.gz
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
cd "\${QP_ROOT}"/external
|
||||||
tar --gunzip --extract --file qp2-dependencies/f77-zmq-4.3.?.tar.gz
|
tar --gunzip --extract --file f77_zmq.tar.gz
|
||||||
cd f77-zmq-*
|
rm f77_zmq.tar.gz
|
||||||
./configure --prefix=\$QP_ROOT
|
cd f77_zmq-*
|
||||||
export ZMQ_H="\$QP_ROOT"/include/zmq.h
|
export ZMQ_H="\$QP_ROOT"/include/zmq.h
|
||||||
make && make check && make install
|
make
|
||||||
|
cp libf77zmq.a "\${QP_ROOT}"/lib
|
||||||
|
cp libf77zmq.so "\${QP_ROOT}"/lib
|
||||||
|
cp f77_zmq_free.h "\${QP_ROOT}"/include
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = ocaml ]] ; then
|
elif [[ ${PACKAGE} = ocaml ]] ; then
|
||||||
|
|
||||||
execute <<EOF
|
download ${OCAML_URL} "${QP_ROOT}"/external/opam_installer.sh
|
||||||
source "${QP_ROOT}"/quantum_package.rc
|
|
||||||
rm -rf "${QP_ROOT}"/external/opampack
|
if [[ -n ${TRAVIS} ]] ; then
|
||||||
cd "${QP_ROOT}"/external/
|
# Special commands for Travis CI
|
||||||
tar --gunzip --extract --file qp2-dependencies/${ARCHITECTURE}/opampack.tar.gz
|
chmod +x "${QP_ROOT}"/external/opam_installer.sh
|
||||||
cd "${QP_ROOT}"/external/opampack
|
rm --force ${QP_ROOT}/bin/opam
|
||||||
./install.sh
|
if [[ -n ${NO_CACHE} ]] ; then
|
||||||
export OPAMROOT="${QP_ROOT}"/external/opampack/opamroot
|
rm -rf ${HOME}/.opam
|
||||||
eval \$("${QP_ROOT}"/external/opampack/opam env)
|
fi
|
||||||
|
export OPAMROOT=${HOME}/.opam
|
||||||
|
cat << EOF | bash ${QP_ROOT}/external/opam_installer.sh --no-backup
|
||||||
|
${QP_ROOT}/bin
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
|
rm ${QP_ROOT}/external/opam_installer.sh
|
||||||
|
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||||
|
#
|
||||||
|
# opam switch create ocaml-base-compiler.4.07.1
|
||||||
|
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
|
||||||
|
|
||||||
|
eval $(opam env)
|
||||||
|
opam install -y ${OCAML_PACKAGES} || exit 1
|
||||||
|
|
||||||
|
else
|
||||||
|
# Conventional commands
|
||||||
|
execute << EOF
|
||||||
|
chmod +x "${QP_ROOT}"/external/opam_installer.sh
|
||||||
|
"${QP_ROOT}"/external/opam_installer.sh --no-backup
|
||||||
|
EOF
|
||||||
|
execute << EOF
|
||||||
|
rm --force ${QP_ROOT}/bin/opam
|
||||||
|
export OPAMROOT=${OPAMROOT:-${QP_ROOT}/external/opam}
|
||||||
|
echo ${QP_ROOT}/bin \
|
||||||
|
| sh ${QP_ROOT}/external/opam_installer.sh
|
||||||
|
EOF
|
||||||
|
rm ${QP_ROOT}/external/opam_installer.sh
|
||||||
|
# source ${OPAMROOT}/opam-init/init.sh > /dev/null 2> /dev/null || true
|
||||||
|
# opam switch create ocaml-base-compiler.4.07.1 || exit 1
|
||||||
|
|
||||||
|
opam init --verbose --yes --compiler=4.07.1 --disable-sandboxing
|
||||||
|
eval $(opam env)
|
||||||
|
execute << EOF
|
||||||
|
opam install -y \${OCAML_PACKAGES} || exit 1
|
||||||
|
EOF
|
||||||
|
fi
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = bse ]] ; then
|
elif [[ ${PACKAGE} = bse ]] ; then
|
||||||
|
|
||||||
|
download ${BSE_URL} "${QP_ROOT}"/external/bse.tar.gz
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
cd "\${QP_ROOT}"/external
|
||||||
tar --gunzip --extract --file qp2-dependencies/bse-v0.8.11.tar.gz
|
tar --gunzip --extract --file bse.tar.gz
|
||||||
python3 -m pip install -e basis_set_exchange-*
|
pip install -e basis_set_exchange-*
|
||||||
EOF
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = zlib ]] ; then
|
elif [[ ${PACKAGE} = zlib ]] ; then
|
||||||
|
|
||||||
|
download ${ZLIB_URL} "${QP_ROOT}"/external/zlib.tar.gz
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
cd "\${QP_ROOT}"/external
|
||||||
tar --gunzip --extract --file qp2-dependencies/zlib-1.2.11.tar.gz
|
tar --gunzip --extract --file zlib.tar.gz
|
||||||
|
rm zlib.tar.gz && \
|
||||||
cd zlib-*/
|
cd zlib-*/
|
||||||
./configure --prefix=${QP_ROOT} && \
|
./configure --prefix=${QP_ROOT} && \
|
||||||
make && make install
|
make && make install
|
||||||
@ -358,38 +377,41 @@ EOF
|
|||||||
|
|
||||||
elif [[ ${PACKAGE} = docopt ]] ; then
|
elif [[ ${PACKAGE} = docopt ]] ; then
|
||||||
|
|
||||||
|
download ${DOCOPT_URL} "${QP_ROOT}"/external/docopt.tar.gz
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
cd "\${QP_ROOT}"/external
|
||||||
tar --gunzip --extract --file qp2-dependencies/docopt-0.6.2.tar.gz
|
tar --gunzip --extract --file docopt.tar.gz
|
||||||
mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
|
mv docopt-*/docopt.py "\${QP_ROOT}/external/Python"
|
||||||
|
rm --recursive --force -- docopt-*/ docopt.tar.gz
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = resultsFile ]] ; then
|
elif [[ ${PACKAGE} = resultsFile ]] ; then
|
||||||
|
|
||||||
|
download ${RESULTS_URL} "${QP_ROOT}"/external/resultsFile.tar.gz
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
cd "\${QP_ROOT}"/external
|
||||||
tar --gunzip --extract --file qp2-dependencies/resultsFile-v2.3.tar.gz
|
tar --gunzip --extract --file resultsFile.tar.gz
|
||||||
mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
|
mv resultsFile-*/resultsFile "\${QP_ROOT}/external/Python/"
|
||||||
|
rm --recursive --force resultsFile-* resultsFile.tar.gz
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
elif [[ ${PACKAGE} = bats ]] ; then
|
elif [[ ${PACKAGE} = bats ]] ; then
|
||||||
|
|
||||||
|
download ${BATS_URL} "${QP_ROOT}"/external/bats.tar.gz
|
||||||
execute << EOF
|
execute << EOF
|
||||||
cd "\${QP_ROOT}"/external
|
cd "\${QP_ROOT}"/external
|
||||||
tar -zxf qp2-dependencies/bats-v1.7.0.tar.gz
|
tar -zxf bats.tar.gz
|
||||||
( cd bats-core-1.7.0/ ; ./install.sh \${QP_ROOT})
|
( cd bats-core-1.1.0/ ; ./install.sh \${QP_ROOT})
|
||||||
|
rm --recursive --force -- bats-core-1.1.0 \ "\${QP_ROOT}"/external/bats.tar.gz
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
else
|
|
||||||
error "${PACKAGE} unknown."
|
|
||||||
fail
|
|
||||||
fi
|
fi
|
||||||
|
|
||||||
|
|
||||||
done
|
done
|
||||||
|
|
||||||
source ${QP_ROOT}/quantum_package.rc
|
source quantum_package.rc
|
||||||
|
|
||||||
NINJA=$(find_exe ninja)
|
NINJA=$(find_exe ninja)
|
||||||
if [[ ${NINJA} = $(not_found) ]] ; then
|
if [[ ${NINJA} = $(not_found) ]] ; then
|
||||||
@ -397,43 +419,18 @@ if [[ ${NINJA} = $(not_found) ]] ; then
|
|||||||
fail
|
fail
|
||||||
fi
|
fi
|
||||||
|
|
||||||
|
IRPF90=$(find_exe irpf90)
|
||||||
|
if [[ ${IRPF90} = $(not_found) ]] ; then
|
||||||
|
error "IRPf90 (irpf90) is not installed."
|
||||||
|
fail
|
||||||
|
fi
|
||||||
|
|
||||||
ZEROMQ=$(find_lib -lzmq)
|
ZEROMQ=$(find_lib -lzmq)
|
||||||
if [[ ${ZEROMQ} = $(not_found) ]] ; then
|
if [[ ${ZEROMQ} = $(not_found) ]] ; then
|
||||||
|
|
||||||
MAKE=$(find_exe make)
|
|
||||||
if [[ ${MAKE} = $(not_found) ]] ; then
|
|
||||||
error "make is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
M4=$(find_exe autoreconf)
|
|
||||||
if [[ ${M4} = $(not_found) ]] ; then
|
|
||||||
error "autoreconf is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
M4=$(find_exe m4)
|
|
||||||
if [[ ${M4} = $(not_found) ]] ; then
|
|
||||||
error "m4 preprocesssor is not installed."
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
error "ZeroMQ (zeromq) is not installed."
|
error "ZeroMQ (zeromq) is not installed."
|
||||||
fail
|
fail
|
||||||
fi
|
fi
|
||||||
|
|
||||||
TREXIO=$(find_lib -ltrexio)
|
|
||||||
if [[ ${TREXIO} = $(not_found) ]] ; then
|
|
||||||
error "TREXIO (trexio | trexio-nohdf5) is not installed. If you don't have HDF5, use trexio-nohdf5"
|
|
||||||
fail
|
|
||||||
fi
|
|
||||||
|
|
||||||
#QMCKL=$(find_lib -lqmckl)
|
|
||||||
#if [[ ${QMCKL} = $(not_found) ]] ; then
|
|
||||||
# error "QMCkl (qmckl | qmckl-intel) is not installed."
|
|
||||||
# fail
|
|
||||||
#fi
|
|
||||||
|
|
||||||
F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
|
F77ZMQ=$(find_lib -lzmq -lf77zmq -lpthread)
|
||||||
if [[ ${F77ZMQ} = $(not_found) ]] ; then
|
if [[ ${F77ZMQ} = $(not_found) ]] ; then
|
||||||
error "Fortran binding of ZeroMQ (f77zmq) is not installed."
|
error "Fortran binding of ZeroMQ (f77zmq) is not installed."
|
||||||
@ -446,7 +443,25 @@ if [[ ${ZLIB} = $(not_found) ]] ; then
|
|||||||
fail
|
fail
|
||||||
fi
|
fi
|
||||||
|
|
||||||
OCAML=$(find_exe ocamlc)
|
LIBCAP=$(find_lib -lcap)
|
||||||
|
if [[ ${LIBCAP} = $(not_found) ]] ; then
|
||||||
|
error "Libcap (libcap) is not installed."
|
||||||
|
fail
|
||||||
|
fi
|
||||||
|
|
||||||
|
BWRAP=$(find_exe bwrap)
|
||||||
|
if [[ ${BWRAP} = $(not_found) ]] ; then
|
||||||
|
error "Bubblewrap (bwrap) is not installed."
|
||||||
|
fail
|
||||||
|
fi
|
||||||
|
|
||||||
|
OPAM=$(find_exe opam)
|
||||||
|
if [[ ${OPAM} = $(not_found) ]] ; then
|
||||||
|
error "OPAM (ocaml) package manager is not installed."
|
||||||
|
fail
|
||||||
|
fi
|
||||||
|
|
||||||
|
OCAML=$(find_exe ocaml)
|
||||||
if [[ ${OCAML} = $(not_found) ]] ; then
|
if [[ ${OCAML} = $(not_found) ]] ; then
|
||||||
error "OCaml (ocaml) compiler is not installed."
|
error "OCaml (ocaml) compiler is not installed."
|
||||||
fail
|
fail
|
||||||
@ -481,7 +496,7 @@ echo " ||----w | "
|
|||||||
echo " || || "
|
echo " || || "
|
||||||
echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
|
echo "~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~"
|
||||||
echo ""
|
echo ""
|
||||||
echo "If you have PIP, you can install the Basis Set Exchange command-line tool:"
|
echo "If you have PIP, you can install the Basis Sex Exchange command-line tool:"
|
||||||
echo ""
|
echo ""
|
||||||
echo " ./configure -i bse"
|
echo " ./configure -i bse"
|
||||||
echo ""
|
echo ""
|
||||||
@ -502,7 +517,7 @@ else
|
|||||||
echo ""
|
echo ""
|
||||||
echo "${QP_ROOT}/build.ninja does not exist,"
|
echo "${QP_ROOT}/build.ninja does not exist,"
|
||||||
echo "you need to specify the COMPILATION configuration file."
|
echo "you need to specify the COMPILATION configuration file."
|
||||||
echo "See ./configure -h for more details."
|
echo "See ./configure --help for more details."
|
||||||
echo ""
|
echo ""
|
||||||
fi
|
fi
|
||||||
|
|
||||||
|
@ -1,694 +0,0 @@
|
|||||||
!----------------------------------------------------------------------
|
|
||||||
! Basis Set Exchange
|
|
||||||
! Version v0.8.12
|
|
||||||
! https://www.basissetexchange.org
|
|
||||||
!----------------------------------------------------------------------
|
|
||||||
! Basis set: 2ZaPa-NR
|
|
||||||
! Description: Double Zeta augmented + polarization (nonrelativistic)
|
|
||||||
! Role: orbital
|
|
||||||
! Version: 1 (Data from Supplemental Information of publications)
|
|
||||||
!----------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
$DATA
|
|
||||||
|
|
||||||
HYDROGEN
|
|
||||||
S 4
|
|
||||||
1 0.1298677400E+02 0.1972161440E-01
|
|
||||||
2 0.1960089000E+01 0.1380691300E+00
|
|
||||||
3 0.4442700000E+00 0.4784779630E+00
|
|
||||||
4 0.1218710000E+00 0.5008373120E+00
|
|
||||||
S 1
|
|
||||||
1 0.1406792384E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.3124407641E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.8111606153E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
HELIUM
|
|
||||||
S 5
|
|
||||||
1 0.9801372830E+02 0.7586225690E-02
|
|
||||||
2 0.1475700946E+02 0.5487230740E-01
|
|
||||||
3 0.3317613389E+01 0.2207809160E+00
|
|
||||||
4 0.8739514321E+00 0.4874323260E+00
|
|
||||||
5 0.2445736623E+00 0.3974345400E+00
|
|
||||||
S 1
|
|
||||||
1 0.6844347900E-00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.2280097319E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1365291063E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
LITHIUM
|
|
||||||
S 6
|
|
||||||
1 0.3657435440E+03 0.4356163519E-02
|
|
||||||
2 0.5487759300E+02 0.3163758177E-01
|
|
||||||
3 0.1269418300E+02 0.1422789030E+00
|
|
||||||
4 0.3442664000E+01 0.3880104214E+00
|
|
||||||
5 0.1059143000E+01 0.4901731100E+00
|
|
||||||
6 0.3155200000E+00 0.1090884707E+00
|
|
||||||
S 3
|
|
||||||
1 0.1059143000E+01 -0.7386141829E-01
|
|
||||||
2 0.3155200000E+00 -0.1038627878E-01
|
|
||||||
3 0.4751800000E-01 0.1021752008E+01
|
|
||||||
S 1
|
|
||||||
1 0.6386889034E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.9018346536E-02 0.1000000000E+01
|
|
||||||
P 3
|
|
||||||
1 0.5658230000E+00 0.7325499503E-01
|
|
||||||
2 0.1049000000E+00 0.4260174382E+00
|
|
||||||
3 0.2896300000E-01 0.6554857463E+00
|
|
||||||
P 1
|
|
||||||
1 0.2620032560E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.7996715000E-02 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1218831751E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
BERYLLIUM
|
|
||||||
S 6
|
|
||||||
1 0.8693164010E+03 0.3061668346E-02
|
|
||||||
2 0.1315873490E+03 0.2340412821E-01
|
|
||||||
3 0.2943462500E+02 0.1103608882E+00
|
|
||||||
4 0.8283441000E+01 0.3218803090E+00
|
|
||||||
5 0.2566731000E+01 0.5205478277E+00
|
|
||||||
6 0.7965380000E+00 0.1812061077E+00
|
|
||||||
S 5
|
|
||||||
1 0.8283441000E+01 -0.5818503344E-02
|
|
||||||
2 0.2566731000E+01 -0.4921179071E-01
|
|
||||||
3 0.7965380000E+00 -0.9952253544E-01
|
|
||||||
4 0.2365810000E+00 0.4212412345E+00
|
|
||||||
5 0.6826000000E-01 0.7068984290E+00
|
|
||||||
S 1
|
|
||||||
1 0.6529029979E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1969485100E-01 0.1000000000E+01
|
|
||||||
P 3
|
|
||||||
1 0.1491343000E+01 0.8918443113E-01
|
|
||||||
2 0.2906200000E+00 0.4509555912E+00
|
|
||||||
3 0.7534600000E-01 0.6335315822E+00
|
|
||||||
P 1
|
|
||||||
1 0.5955887917E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1953416700E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2518234584E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
BORON
|
|
||||||
S 6
|
|
||||||
1 0.1420825823E+04 0.2928350492E-02
|
|
||||||
2 0.2152418370E+03 0.2246379694E-01
|
|
||||||
3 0.4815927900E+02 0.1064562907E+00
|
|
||||||
4 0.1359598300E+02 0.3174204005E+00
|
|
||||||
5 0.4252199000E+01 0.5147864157E+00
|
|
||||||
6 0.1339979000E+01 0.1952230230E+00
|
|
||||||
S 6
|
|
||||||
1 0.4815927900E+02 -0.9298943696E-03
|
|
||||||
2 0.1359598300E+02 -0.7772015323E-02
|
|
||||||
3 0.4252199000E+01 -0.6043304619E-01
|
|
||||||
4 0.1339979000E+01 -0.8688486619E-01
|
|
||||||
5 0.4040320000E+00 0.4626297967E+00
|
|
||||||
6 0.1164910000E+00 0.6668730181E+00
|
|
||||||
S 1
|
|
||||||
1 0.1107307037E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.3215357325E-01 0.1000000000E+01
|
|
||||||
P 4
|
|
||||||
1 0.6000701000E+01 0.3547815024E-01
|
|
||||||
2 0.1240613000E+01 0.1979358801E+00
|
|
||||||
3 0.3368240000E+00 0.5039660479E+00
|
|
||||||
4 0.9562700000E-01 0.4806845912E+00
|
|
||||||
P 1
|
|
||||||
1 0.9405139564E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.2360462671E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3915530981E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
CARBON
|
|
||||||
S 7
|
|
||||||
1 0.4431768960E+04 0.1126061671E-02
|
|
||||||
2 0.6791821200E+03 0.8732020769E-02
|
|
||||||
3 0.1497658010E+03 0.4538037327E-01
|
|
||||||
4 0.4256773700E+02 0.1557978782E+00
|
|
||||||
5 0.1397208900E+02 0.3729581302E+00
|
|
||||||
6 0.4807170000E+01 0.4625091714E+00
|
|
||||||
7 0.1615022000E+01 0.1098400479E+00
|
|
||||||
S 6
|
|
||||||
1 0.4256773700E+02 -0.2310897249E-02
|
|
||||||
2 0.1397208900E+02 -0.1453731954E-01
|
|
||||||
3 0.4807170000E+01 -0.8415643744E-01
|
|
||||||
4 0.1615022000E+01 -0.2037762862E-01
|
|
||||||
5 0.5131410000E+00 0.5458602858E+00
|
|
||||||
6 0.1572840000E+00 0.5560976638E+00
|
|
||||||
S 1
|
|
||||||
1 0.1566899288E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.4710599150E-01 0.1000000000E+01
|
|
||||||
P 4
|
|
||||||
1 0.9442539000E+01 0.3809696951E-01
|
|
||||||
2 0.2001672000E+01 0.2095159860E+00
|
|
||||||
3 0.5455030000E+00 0.5086254921E+00
|
|
||||||
4 0.1516190000E+00 0.4688007911E+00
|
|
||||||
P 1
|
|
||||||
1 0.1579354367E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.4087366449E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.6074318765E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
NITROGEN
|
|
||||||
S 7
|
|
||||||
1 0.6086361610E+04 0.1121346695E-02
|
|
||||||
2 0.9340025700E+03 0.8677456551E-02
|
|
||||||
3 0.2062607910E+03 0.4508496665E-01
|
|
||||||
4 0.5868250100E+02 0.1553521687E+00
|
|
||||||
5 0.1929300800E+02 0.3736875266E+00
|
|
||||||
6 0.6661753000E+01 0.4612500986E+00
|
|
||||||
7 0.2250012000E+01 0.1103828059E+00
|
|
||||||
S 6
|
|
||||||
1 0.5868250100E+02 -0.2419469256E-02
|
|
||||||
2 0.1929300800E+02 -0.1577551006E-01
|
|
||||||
3 0.6661753000E+01 -0.8682335163E-01
|
|
||||||
4 0.2250012000E+01 -0.8902830622E-02
|
|
||||||
5 0.7174680000E+00 0.5548068925E+00
|
|
||||||
6 0.2184990000E+00 0.5420505988E+00
|
|
||||||
S 1
|
|
||||||
1 0.2134390181E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.6069553046E-01 0.1000000000E+01
|
|
||||||
P 5
|
|
||||||
1 0.2666742400E+02 0.1463545201E-01
|
|
||||||
2 0.5956987000E+01 0.9158483996E-01
|
|
||||||
3 0.1744905000E+01 0.2981215002E+00
|
|
||||||
4 0.5564590000E+00 0.4977481443E+00
|
|
||||||
5 0.1731140000E+00 0.3383848532E+00
|
|
||||||
P 1
|
|
||||||
1 0.2270726086E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.5753239271E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.8853992832E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
OXYGEN
|
|
||||||
S 7
|
|
||||||
1 0.8037107558E+04 0.1112674636E-02
|
|
||||||
2 0.1232703101E+04 0.8614189090E-02
|
|
||||||
3 0.2722852310E+03 0.4479101384E-01
|
|
||||||
4 0.7746967900E+02 0.1549325322E+00
|
|
||||||
5 0.2548922100E+02 0.3741034002E+00
|
|
||||||
6 0.8825615000E+01 0.4603852435E+00
|
|
||||||
7 0.2995343000E+01 0.1109971843E+00
|
|
||||||
S 6
|
|
||||||
1 0.7746967900E+02 -0.2517634976E-02
|
|
||||||
2 0.2548922100E+02 -0.1680207397E-01
|
|
||||||
3 0.8825615000E+01 -0.8923021683E-01
|
|
||||||
4 0.2995343000E+01 -0.3292778730E-03
|
|
||||||
5 0.9592800000E+00 0.5646333325E+00
|
|
||||||
6 0.2912670000E+00 0.5283721694E+00
|
|
||||||
S 1
|
|
||||||
1 0.2953643385E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.7763529957E-01 0.1000000000E+01
|
|
||||||
P 5
|
|
||||||
1 0.3448340500E+02 0.1590954790E-01
|
|
||||||
2 0.7755883000E+01 0.9960510949E-01
|
|
||||||
3 0.2283024000E+01 0.3099926050E+00
|
|
||||||
4 0.7171690000E+00 0.4905619039E+00
|
|
||||||
5 0.2145740000E+00 0.3373392260E+00
|
|
||||||
P 1
|
|
||||||
1 0.2853356395E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.6830216077E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1253413556E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
FLUORINE
|
|
||||||
S 7
|
|
||||||
1 0.1024537363E+05 0.1107583316E-02
|
|
||||||
2 0.1571089738E+04 0.8575751160E-02
|
|
||||||
3 0.3471284760E+03 0.4460623641E-01
|
|
||||||
4 0.9879170100E+02 0.1546687967E+00
|
|
||||||
5 0.3253225600E+02 0.3744276417E+00
|
|
||||||
6 0.1128802800E+02 0.4596521074E+00
|
|
||||||
7 0.3843524000E+01 0.1114646099E+00
|
|
||||||
S 6
|
|
||||||
1 0.9879170100E+02 -0.2590309950E-02
|
|
||||||
2 0.3253225600E+02 -0.1758416480E-01
|
|
||||||
3 0.1128802800E+02 -0.9078089989E-01
|
|
||||||
4 0.3843524000E+01 0.6285889688E-02
|
|
||||||
5 0.1234023000E+01 0.5703225081E+00
|
|
||||||
6 0.3736610000E+00 0.5195039436E+00
|
|
||||||
S 1
|
|
||||||
1 0.3866156976E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.9686809809E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.8037271400E+02 0.6372584698E-02
|
|
||||||
2 0.1857364200E+02 0.4432012038E-01
|
|
||||||
3 0.5685417000E+01 0.1689011879E+00
|
|
||||||
4 0.1947181000E+01 0.3620610789E+00
|
|
||||||
5 0.6692920000E+00 0.4413531478E+00
|
|
||||||
6 0.2163470000E+00 0.2433000429E+00
|
|
||||||
P 1
|
|
||||||
1 0.3657761458E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.8921714439E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1703134082E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
NEON
|
|
||||||
S 7
|
|
||||||
1 0.1271663197E+05 0.1103964353E-02
|
|
||||||
2 0.1949760861E+04 0.8549482907E-02
|
|
||||||
3 0.4308106350E+03 0.4449311504E-01
|
|
||||||
4 0.1226212130E+03 0.1545645664E+00
|
|
||||||
5 0.4040455200E+02 0.3748712448E+00
|
|
||||||
6 0.1404087700E+02 0.4589717815E+00
|
|
||||||
7 0.4791185000E+01 0.1116279661E+00
|
|
||||||
S 6
|
|
||||||
1 0.1226212130E+03 -0.2648406500E-02
|
|
||||||
2 0.4040455200E+02 -0.1821501066E-01
|
|
||||||
3 0.1404087700E+02 -0.9188546255E-01
|
|
||||||
4 0.4791185000E+01 0.1183218831E-01
|
|
||||||
5 0.1540292000E+01 0.5741358449E+00
|
|
||||||
6 0.4650630000E+00 0.5129223070E+00
|
|
||||||
S 1
|
|
||||||
1 0.5199602174E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1404172680E+00 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.9973511900E+02 0.6561710276E-02
|
|
||||||
2 0.2316052700E+02 0.4593871188E-01
|
|
||||||
3 0.7109732000E+01 0.1735039749E+00
|
|
||||||
4 0.2438743000E+01 0.3650309938E+00
|
|
||||||
5 0.8330490000E+00 0.4377372808E+00
|
|
||||||
6 0.2664160000E+00 0.2415491519E+00
|
|
||||||
P 1
|
|
||||||
1 0.5291721764E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.8520205300E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2230500121E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
SODIUM
|
|
||||||
S 8
|
|
||||||
1 0.3834447581E+05 0.3602940889E-03
|
|
||||||
2 0.5745096696E+04 0.2838046608E-02
|
|
||||||
3 0.1291337183E+04 0.1469972431E-01
|
|
||||||
4 0.3692975940E+03 0.5722639241E-01
|
|
||||||
5 0.1214239800E+03 0.1738193249E+00
|
|
||||||
6 0.4334908300E+02 0.3783407084E+00
|
|
||||||
7 0.1626778900E+02 0.4136774342E+00
|
|
||||||
8 0.6246765000E+01 0.1115534724E+00
|
|
||||||
S 7
|
|
||||||
1 0.1214239800E+03 -0.3352513095E-02
|
|
||||||
2 0.4334908300E+02 -0.2344590476E-01
|
|
||||||
3 0.1626778900E+02 -0.8623792242E-01
|
|
||||||
4 0.6246765000E+01 -0.1538911682E-01
|
|
||||||
5 0.2356424000E+01 0.4558782686E+00
|
|
||||||
6 0.8109900000E+00 0.5945038867E+00
|
|
||||||
7 0.2244100000E+00 0.6484867676E-01
|
|
||||||
S 4
|
|
||||||
1 0.2356424000E+01 -0.8871285426E-03
|
|
||||||
2 0.8109900000E+00 -0.1058069179E+00
|
|
||||||
3 0.2244100000E+00 -0.1835987973E-01
|
|
||||||
4 0.4095000000E-01 0.1034516090E+01
|
|
||||||
S 1
|
|
||||||
1 0.5874356130E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.8379234234E-02 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.9757872500E+02 0.1025846770E-01
|
|
||||||
2 0.2255209900E+02 0.6892036284E-01
|
|
||||||
3 0.6907969000E+01 0.2412414456E+00
|
|
||||||
4 0.2301503000E+01 0.4434329402E+00
|
|
||||||
5 0.7666220000E+00 0.4104067114E+00
|
|
||||||
6 0.2156310000E+00 0.8284299222E-01
|
|
||||||
P 4
|
|
||||||
1 0.2301503000E+01 0.4507931390E-02
|
|
||||||
2 0.7666220000E+00 -0.2224968413E-01
|
|
||||||
3 0.2156310000E+00 0.9176752119E-01
|
|
||||||
4 0.3260500000E-01 0.9649449913E+00
|
|
||||||
P 1
|
|
||||||
1 0.7746176482E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.4930117000E-02 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.4657319752E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1008476556E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
MAGNESIUM
|
|
||||||
S 8
|
|
||||||
1 0.3273235380E+05 0.5365397390E-03
|
|
||||||
2 0.5035281120E+04 0.4173405660E-02
|
|
||||||
3 0.1112216400E+04 0.2217672874E-01
|
|
||||||
4 0.3141451920E+03 0.8458359458E-01
|
|
||||||
5 0.1036092110E+03 0.2366887171E+00
|
|
||||||
6 0.3722053900E+02 0.4404612103E+00
|
|
||||||
7 0.1382466000E+02 0.3291285122E+00
|
|
||||||
8 0.5108696000E+01 0.3456535592E-01
|
|
||||||
S 7
|
|
||||||
1 0.1036092110E+03 -0.6909482627E-02
|
|
||||||
2 0.3722053900E+02 -0.4176097019E-01
|
|
||||||
3 0.1382466000E+02 -0.1045892464E+00
|
|
||||||
4 0.5108696000E+01 0.1555821141E+00
|
|
||||||
5 0.1825215000E+01 0.6644031791E+00
|
|
||||||
6 0.6163730000E+00 0.3273265683E+00
|
|
||||||
7 0.1927660000E+00 -0.2021600849E-01
|
|
||||||
S 4
|
|
||||||
1 0.1825215000E+01 -0.3500785208E-01
|
|
||||||
2 0.6163730000E+00 -0.1773664214E+00
|
|
||||||
3 0.1927660000E+00 0.3212208594E+00
|
|
||||||
4 0.5461400000E-01 0.8261938943E+00
|
|
||||||
S 1
|
|
||||||
1 0.4905289106E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1547310700E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.8054710902E-02 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.1278339780E+03 0.9425167146E-02
|
|
||||||
2 0.2968475900E+02 0.6543505400E-01
|
|
||||||
3 0.9117451000E+01 0.2342608360E+00
|
|
||||||
4 0.3101314000E+01 0.4463824800E+00
|
|
||||||
5 0.1059175000E+01 0.4107565086E+00
|
|
||||||
6 0.3191520000E+00 0.7603532943E-01
|
|
||||||
P 4
|
|
||||||
1 0.3101314000E+01 0.5199500791E-02
|
|
||||||
2 0.1059175000E+01 -0.3335058622E-01
|
|
||||||
3 0.3191520000E+00 0.1789309935E+00
|
|
||||||
4 0.6469000000E-01 0.9084654408E+00
|
|
||||||
P 1
|
|
||||||
1 0.1523890037E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1311223500E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.6119371619E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1702595179E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
ALUMINIUM
|
|
||||||
S 8
|
|
||||||
1 0.4082547901E+05 0.4987480205E-03
|
|
||||||
2 0.6270790001E+04 0.3885300865E-02
|
|
||||||
3 0.1385836318E+04 0.2064819658E-01
|
|
||||||
4 0.3917488510E+03 0.7914319494E-01
|
|
||||||
5 0.1292970570E+03 0.2245247883E+00
|
|
||||||
6 0.4651436800E+02 0.4311648501E+00
|
|
||||||
7 0.1734486700E+02 0.3476344203E+00
|
|
||||||
8 0.6468821000E+01 0.4465388495E-01
|
|
||||||
S 7
|
|
||||||
1 0.3917488510E+03 -0.7394639078E-03
|
|
||||||
2 0.1292970570E+03 -0.6838524728E-02
|
|
||||||
3 0.4651436800E+02 -0.4271104197E-01
|
|
||||||
4 0.1734486700E+02 -0.1069549577E+00
|
|
||||||
5 0.6468821000E+01 0.1248287204E+00
|
|
||||||
6 0.2353064000E+01 0.6710983327E+00
|
|
||||||
7 0.8195240000E+00 0.3317426657E+00
|
|
||||||
S 4
|
|
||||||
1 0.2353064000E+01 -0.4818741688E-01
|
|
||||||
2 0.8195240000E+00 -0.2017863949E+00
|
|
||||||
3 0.2689900000E+00 0.4222569591E+00
|
|
||||||
4 0.8179600000E-01 0.7555163020E+00
|
|
||||||
S 1
|
|
||||||
1 0.7613224591E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.2210027731E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.2331154620E+03 0.4849129857E-02
|
|
||||||
2 0.5485399200E+02 0.3593575073E-01
|
|
||||||
3 0.1716149700E+02 0.1484886158E+00
|
|
||||||
4 0.6115644000E+01 0.3486943796E+00
|
|
||||||
5 0.2271581000E+01 0.4580671100E+00
|
|
||||||
6 0.8250320000E+00 0.2292235795E+00
|
|
||||||
P 5
|
|
||||||
1 0.6115644000E+01 -0.3264616317E-02
|
|
||||||
2 0.2271581000E+01 -0.4242517743E-02
|
|
||||||
3 0.8250320000E+00 -0.6994332094E-02
|
|
||||||
4 0.2704560000E+00 0.3671027570E+00
|
|
||||||
5 0.6975500000E-01 0.7434550205E+00
|
|
||||||
P 1
|
|
||||||
1 0.6296957853E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1632835606E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.9520829872E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2063660192E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
SILICON
|
|
||||||
S 8
|
|
||||||
1 0.4960155294E+05 0.4725011324E-03
|
|
||||||
2 0.7594783503E+04 0.3687559221E-02
|
|
||||||
3 0.1681447696E+04 0.1954954576E-01
|
|
||||||
4 0.4760480160E+03 0.7517153296E-01
|
|
||||||
5 0.1571213020E+03 0.2158659567E+00
|
|
||||||
6 0.5651703800E+02 0.4240914230E+00
|
|
||||||
7 0.2113061900E+02 0.3601669575E+00
|
|
||||||
8 0.7948902000E+01 0.5293035425E-01
|
|
||||||
S 7
|
|
||||||
1 0.1571213020E+03 -0.6131757363E-02
|
|
||||||
2 0.5651703800E+02 -0.3852121276E-01
|
|
||||||
3 0.2113061900E+02 -0.1089044354E+00
|
|
||||||
4 0.7948902000E+01 0.1092366340E+00
|
|
||||||
5 0.2940645000E+01 0.6634200424E+00
|
|
||||||
6 0.1050417000E+01 0.3640596774E+00
|
|
||||||
7 0.3554940000E+00 -0.1952083272E-01
|
|
||||||
S 4
|
|
||||||
1 0.2940645000E+01 -0.5888572504E-01
|
|
||||||
2 0.1050417000E+01 -0.2090662605E+00
|
|
||||||
3 0.3554940000E+00 0.4738999763E+00
|
|
||||||
4 0.1112000000E+00 0.7179628577E+00
|
|
||||||
S 1
|
|
||||||
1 0.1041166186E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.3168183347E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.2625857090E+03 0.5331646312E-02
|
|
||||||
2 0.6179888800E+02 0.3982295301E-01
|
|
||||||
3 0.1928091600E+02 0.1627058360E+00
|
|
||||||
4 0.6887412000E+01 0.3724389869E+00
|
|
||||||
5 0.2547172000E+01 0.4645605590E+00
|
|
||||||
6 0.9124430000E+00 0.1763045887E+00
|
|
||||||
P 5
|
|
||||||
1 0.6887412000E+01 -0.2726415092E-02
|
|
||||||
2 0.2547172000E+01 -0.1259369596E-01
|
|
||||||
3 0.9124430000E+00 0.4349643620E-01
|
|
||||||
4 0.3028160000E+00 0.4758643139E+00
|
|
||||||
5 0.8996900000E-01 0.6032366053E+00
|
|
||||||
P 1
|
|
||||||
1 0.8727769099E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.2499303054E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1340694732E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2835946390E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
PHOSPHORUS
|
|
||||||
S 8
|
|
||||||
1 0.5909335023E+05 0.4527086341E-03
|
|
||||||
2 0.9023148429E+04 0.3538123901E-02
|
|
||||||
3 0.2001094330E+04 0.1871285114E-01
|
|
||||||
4 0.5673109070E+03 0.7213118706E-01
|
|
||||||
5 0.1872126000E+03 0.2092043482E+00
|
|
||||||
6 0.6731761600E+02 0.4182568073E+00
|
|
||||||
7 0.2522118500E+02 0.3694143802E+00
|
|
||||||
8 0.9556388000E+01 0.5999791644E-01
|
|
||||||
S 7
|
|
||||||
1 0.5673109070E+03 -0.6650458265E-03
|
|
||||||
2 0.1872126000E+03 -0.6278942133E-02
|
|
||||||
3 0.6731761600E+02 -0.4048843031E-01
|
|
||||||
4 0.2522118500E+02 -0.1100411629E+00
|
|
||||||
5 0.9556388000E+01 0.9049651146E-01
|
|
||||||
6 0.3584991000E+01 0.6662061276E+00
|
|
||||||
7 0.1306440000E+01 0.3625408319E+00
|
|
||||||
S 4
|
|
||||||
1 0.3584991000E+01 -0.6458531010E-01
|
|
||||||
2 0.1306440000E+01 -0.2160550273E+00
|
|
||||||
3 0.4519060000E+00 0.5102471601E+00
|
|
||||||
4 0.1434700000E+00 0.6922733729E+00
|
|
||||||
S 1
|
|
||||||
1 0.1344021939E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.3942858667E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.3097911890E+03 0.5306290849E-02
|
|
||||||
2 0.7298400300E+02 0.4001884086E-01
|
|
||||||
3 0.2280767300E+02 0.1642557963E+00
|
|
||||||
4 0.8187361000E+01 0.3784539000E+00
|
|
||||||
5 0.3049072000E+01 0.4656224281E+00
|
|
||||||
6 0.1102292000E+01 0.1622231590E+00
|
|
||||||
P 5
|
|
||||||
1 0.8187361000E+01 -0.3193621694E-02
|
|
||||||
2 0.3049072000E+01 -0.1616477772E-01
|
|
||||||
3 0.1102292000E+01 0.7402110937E-01
|
|
||||||
4 0.3725850000E+00 0.5202271126E+00
|
|
||||||
5 0.1159720000E+00 0.5346492324E+00
|
|
||||||
P 1
|
|
||||||
1 0.1176148966E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.3391675834E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1671078011E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3761010137E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
SULFUR
|
|
||||||
S 8
|
|
||||||
1 0.6909063871E+05 0.4387995563E-03
|
|
||||||
2 0.1053024604E+05 0.3432127370E-02
|
|
||||||
3 0.2338469943E+04 0.1811987347E-01
|
|
||||||
4 0.6636123990E+03 0.6997127864E-01
|
|
||||||
5 0.2189555130E+03 0.2044452401E+00
|
|
||||||
6 0.7871016600E+02 0.4138878758E+00
|
|
||||||
7 0.2953735300E+02 0.3757729840E+00
|
|
||||||
8 0.1125432700E+02 0.6540991854E-01
|
|
||||||
S 7
|
|
||||||
1 0.6636123990E+03 -0.6434491907E-03
|
|
||||||
2 0.2189555130E+03 -0.6145249869E-02
|
|
||||||
3 0.7871016600E+02 -0.3997291772E-01
|
|
||||||
4 0.2953735300E+02 -0.1113315720E+00
|
|
||||||
5 0.1125432700E+02 0.8090191229E-01
|
|
||||||
6 0.4267535000E+01 0.6657903953E+00
|
|
||||||
7 0.1579281000E+01 0.3701202757E+00
|
|
||||||
S 4
|
|
||||||
1 0.4267535000E+01 -0.7142092823E-01
|
|
||||||
2 0.1579281000E+01 -0.2179502883E+00
|
|
||||||
3 0.5555790000E+00 0.5425902593E+00
|
|
||||||
4 0.1784570000E+00 0.6673922764E+00
|
|
||||||
S 1
|
|
||||||
1 0.1687951056E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.4853805949E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.3563286260E+03 0.5401161688E-02
|
|
||||||
2 0.8397446900E+02 0.4095258891E-01
|
|
||||||
3 0.2629578500E+02 0.1680574946E+00
|
|
||||||
4 0.9467111000E+01 0.3874413537E+00
|
|
||||||
5 0.3545298000E+01 0.4632448655E+00
|
|
||||||
6 0.1292540000E+01 0.1465188185E+00
|
|
||||||
P 5
|
|
||||||
1 0.9467111000E+01 -0.3829600704E-02
|
|
||||||
2 0.3545298000E+01 -0.1882778794E-01
|
|
||||||
3 0.1292540000E+01 0.1104480480E+00
|
|
||||||
4 0.4395040000E+00 0.5430389378E+00
|
|
||||||
5 0.1352320000E+00 0.4889929135E+00
|
|
||||||
P 1
|
|
||||||
1 0.1405972125E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.3937582884E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2178154923E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.4771591702E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
CHLORINE
|
|
||||||
S 8
|
|
||||||
1 0.7979453309E+05 0.4275413947E-03
|
|
||||||
2 0.1214195268E+05 0.3346523476E-02
|
|
||||||
3 0.2699328154E+04 0.1764234074E-01
|
|
||||||
4 0.7666154550E+03 0.6822944122E-01
|
|
||||||
5 0.2528930690E+03 0.2005845580E+00
|
|
||||||
6 0.9088789100E+02 0.4101963998E+00
|
|
||||||
7 0.3415517000E+02 0.3807853908E+00
|
|
||||||
8 0.1307582000E+02 0.7004027544E-01
|
|
||||||
S 7
|
|
||||||
1 0.7666154550E+03 -0.6262609041E-03
|
|
||||||
2 0.2528930690E+03 -0.6046036693E-02
|
|
||||||
3 0.9088789100E+02 -0.3959179631E-01
|
|
||||||
4 0.3415517000E+02 -0.1124541765E+00
|
|
||||||
5 0.1307582000E+02 0.7328691275E-01
|
|
||||||
6 0.5003144000E+01 0.6655596413E+00
|
|
||||||
7 0.1875025000E+01 0.3760646876E+00
|
|
||||||
S 5
|
|
||||||
1 0.1307582000E+02 0.2210333984E-02
|
|
||||||
2 0.5003144000E+01 -0.8391342874E-01
|
|
||||||
3 0.1875025000E+01 -0.2159891771E+00
|
|
||||||
4 0.6683870000E+00 0.5631145456E+00
|
|
||||||
5 0.2163320000E+00 0.6517126381E+00
|
|
||||||
S 1
|
|
||||||
1 0.2072007030E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.5800129414E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.4075055500E+03 0.5450849435E-02
|
|
||||||
2 0.9607226300E+02 0.4153463234E-01
|
|
||||||
3 0.3014191300E+02 0.1706146413E+00
|
|
||||||
4 0.1088240500E+02 0.3941475213E+00
|
|
||||||
5 0.4098621000E+01 0.4604289055E+00
|
|
||||||
6 0.1509131000E+01 0.1357630349E+00
|
|
||||||
P 5
|
|
||||||
1 0.1088240500E+02 -0.4746765202E-02
|
|
||||||
2 0.4098621000E+01 -0.1983797362E-01
|
|
||||||
3 0.1509131000E+01 0.1374920328E+00
|
|
||||||
4 0.5190200000E+00 0.5542908524E+00
|
|
||||||
5 0.1601450000E+00 0.4569224728E+00
|
|
||||||
P 1
|
|
||||||
1 0.1743614453E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.4718451221E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3083780711E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.5932966344E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
ARGON
|
|
||||||
S 9
|
|
||||||
1 0.9108072877E+05 0.4188709077E-03
|
|
||||||
2 0.1383967937E+05 0.3280153768E-02
|
|
||||||
3 0.3080216121E+04 0.1726656599E-01
|
|
||||||
4 0.8755900160E+03 0.6681974266E-01
|
|
||||||
5 0.2888562720E+03 0.1974342709E+00
|
|
||||||
6 0.1038047600E+03 0.4068612238E+00
|
|
||||||
7 0.3905749900E+02 0.3847290288E+00
|
|
||||||
8 0.1501248800E+02 0.7349683796E-01
|
|
||||||
9 0.5787508000E+01 0.1323187019E-02
|
|
||||||
S 7
|
|
||||||
1 0.8755900160E+03 -0.5962113103E-03
|
|
||||||
2 0.2888562720E+03 -0.5998182523E-02
|
|
||||||
3 0.1038047600E+03 -0.3896149822E-01
|
|
||||||
4 0.3905749900E+02 -0.1137301081E+00
|
|
||||||
5 0.1501248800E+02 0.6912837654E-01
|
|
||||||
6 0.5787508000E+01 0.6587496584E+00
|
|
||||||
7 0.2191690000E+01 0.3862703852E+00
|
|
||||||
S 6
|
|
||||||
1 0.3905749900E+02 0.5091331303E-04
|
|
||||||
2 0.1501248800E+02 0.3183357322E-02
|
|
||||||
3 0.5787508000E+01 -0.9313800065E-01
|
|
||||||
4 0.2191690000E+01 -0.2117032651E+00
|
|
||||||
5 0.7896030000E+00 0.5792393623E+00
|
|
||||||
6 0.2569330000E+00 0.6380094534E+00
|
|
||||||
S 1
|
|
||||||
1 0.8192685943E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.8360475600E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.4626698740E+03 0.5477653527E-02
|
|
||||||
2 0.1091143370E+03 0.4195722347E-01
|
|
||||||
3 0.3429081400E+02 0.1724550489E+00
|
|
||||||
4 0.1241350700E+02 0.3996628618E+00
|
|
||||||
5 0.4700524000E+01 0.4564647737E+00
|
|
||||||
6 0.1747099000E+01 0.1292381689E+00
|
|
||||||
P 6
|
|
||||||
1 0.3429081400E+02 -0.2173526680E-02
|
|
||||||
2 0.1241350700E+02 -0.7888769039E-02
|
|
||||||
3 0.4700524000E+01 -0.2483474690E-01
|
|
||||||
4 0.1747099000E+01 0.1590366970E+00
|
|
||||||
5 0.6080710000E+00 0.5609591239E+00
|
|
||||||
6 0.1890840000E+00 0.4336519009E+00
|
|
||||||
P 1
|
|
||||||
1 0.1004779280E+01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.5879701400E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1842774737E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.7211428877E+00 0.1000000000E+01
|
|
||||||
$END
|
|
||||||
|
|
||||||
|
|
||||||
|
|
@ -1,955 +0,0 @@
|
|||||||
!----------------------------------------------------------------------
|
|
||||||
! Basis Set Exchange
|
|
||||||
! Version v0.8.12
|
|
||||||
! https://www.basissetexchange.org
|
|
||||||
!----------------------------------------------------------------------
|
|
||||||
! Basis set: 2ZaPa-NR-CV
|
|
||||||
! Description: Double zeta augmented +polarization (nonrelativistic +
|
|
||||||
! core-valence)
|
|
||||||
! Role: orbital
|
|
||||||
! Version: 1 (Data from Supplemental Information of publications
|
|
||||||
! (modified))
|
|
||||||
!----------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
$DATA
|
|
||||||
|
|
||||||
HYDROGEN
|
|
||||||
S 4
|
|
||||||
1 0.1298677400E+02 0.1972161440E-01
|
|
||||||
2 0.1960089000E+01 0.1380691300E+00
|
|
||||||
3 0.4442700000E+00 0.4784779630E+00
|
|
||||||
4 0.1218710000E+00 0.5008373120E+00
|
|
||||||
S 1
|
|
||||||
1 0.1406792384E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.3124407641E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.8111606153E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
HELIUM
|
|
||||||
S 5
|
|
||||||
1 0.9801372830E+02 0.7586225690E-02
|
|
||||||
2 0.1475700946E+02 0.5487230740E-01
|
|
||||||
3 0.3317613389E+01 0.2207809160E+00
|
|
||||||
4 0.8739514321E+00 0.4874323260E+00
|
|
||||||
5 0.2445736623E+00 0.3974345400E+00
|
|
||||||
S 1
|
|
||||||
1 0.6844347900E-00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.2280097319E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1365291063E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
LITHIUM
|
|
||||||
S 6
|
|
||||||
1 0.3657435440E+03 0.4356163519E-02
|
|
||||||
2 0.5487759300E+02 0.3163758177E-01
|
|
||||||
3 0.1269418300E+02 0.1422789030E+00
|
|
||||||
4 0.3442664000E+01 0.3880104214E+00
|
|
||||||
5 0.1059143000E+01 0.4901731100E+00
|
|
||||||
6 0.3155200000E+00 0.1090884707E+00
|
|
||||||
S 3
|
|
||||||
1 0.1059143000E+01 -0.7386141829E-01
|
|
||||||
2 0.3155200000E+00 -0.1038627878E-01
|
|
||||||
3 0.4751800000E-01 0.1021752008E+01
|
|
||||||
S 1
|
|
||||||
1 0.2383933700E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.4806905000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.5540860000E+00 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.6386889034E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.9018346536E-02 0.1000000000E+01
|
|
||||||
P 3
|
|
||||||
1 0.5658230000E+00 0.7325499503E-01
|
|
||||||
2 0.1049000000E+00 0.4260174382E+00
|
|
||||||
3 0.2896300000E-01 0.6554857463E+00
|
|
||||||
P 1
|
|
||||||
1 0.8269898000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2071170000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2329490000E+00 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2620032560E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.7996715000E-02 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1218831751E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
BERYLLIUM
|
|
||||||
S 6
|
|
||||||
1 0.8693164010E+03 0.3061668346E-02
|
|
||||||
2 0.1315873490E+03 0.2340412821E-01
|
|
||||||
3 0.2943462500E+02 0.1103608882E+00
|
|
||||||
4 0.8283441000E+01 0.3218803090E+00
|
|
||||||
5 0.2566731000E+01 0.5205478277E+00
|
|
||||||
6 0.7965380000E+00 0.1812061077E+00
|
|
||||||
S 5
|
|
||||||
1 0.8283441000E+01 -0.5818503344E-02
|
|
||||||
2 0.2566731000E+01 -0.4921179071E-01
|
|
||||||
3 0.7965380000E+00 -0.9952253544E-01
|
|
||||||
4 0.2365810000E+00 0.4212412345E+00
|
|
||||||
5 0.6826000000E-01 0.7068984290E+00
|
|
||||||
S 1
|
|
||||||
1 0.4510395900E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.9046168000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.7685220000E+00 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.6529029979E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1969485100E-01 0.1000000000E+01
|
|
||||||
P 3
|
|
||||||
1 0.1491343000E+01 0.8918443113E-01
|
|
||||||
2 0.2906200000E+00 0.4509555912E+00
|
|
||||||
3 0.7534600000E-01 0.6335315822E+00
|
|
||||||
P 1
|
|
||||||
1 0.1546231000E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.3944768000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2349450000E+00 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.5955887917E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1953416700E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2518234584E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
BORON
|
|
||||||
S 6
|
|
||||||
1 0.1420825823E+04 0.2928350492E-02
|
|
||||||
2 0.2152418370E+03 0.2246379694E-01
|
|
||||||
3 0.4815927900E+02 0.1064562907E+00
|
|
||||||
4 0.1359598300E+02 0.3174204005E+00
|
|
||||||
5 0.4252199000E+01 0.5147864157E+00
|
|
||||||
6 0.1339979000E+01 0.1952230230E+00
|
|
||||||
S 6
|
|
||||||
1 0.4815927900E+02 -0.9298943696E-03
|
|
||||||
2 0.1359598300E+02 -0.7772015323E-02
|
|
||||||
3 0.4252199000E+01 -0.6043304619E-01
|
|
||||||
4 0.1339979000E+01 -0.8688486619E-01
|
|
||||||
5 0.4040320000E+00 0.4626297967E+00
|
|
||||||
6 0.1164910000E+00 0.6668730181E+00
|
|
||||||
S 1
|
|
||||||
1 0.4319623100E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.2718021000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.5486050000E+00 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1107307037E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.3215357325E-01 0.1000000000E+01
|
|
||||||
P 4
|
|
||||||
1 0.6000701000E+01 0.3547815024E-01
|
|
||||||
2 0.1240613000E+01 0.1979358801E+00
|
|
||||||
3 0.3368240000E+00 0.5039660479E+00
|
|
||||||
4 0.9562700000E-01 0.4806845912E+00
|
|
||||||
P 1
|
|
||||||
1 0.2476782100E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.6365566000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.59869000000E+00 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.9405139564E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.2360462671E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3915530981E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
CARBON
|
|
||||||
S 7
|
|
||||||
1 0.4431768960E+04 0.1126061671E-02
|
|
||||||
2 0.6791821200E+03 0.8732020769E-02
|
|
||||||
3 0.1497658010E+03 0.4538037327E-01
|
|
||||||
4 0.4256773700E+02 0.1557978782E+00
|
|
||||||
5 0.1397208900E+02 0.3729581302E+00
|
|
||||||
6 0.4807170000E+01 0.4625091714E+00
|
|
||||||
7 0.1615022000E+01 0.1098400479E+00
|
|
||||||
S 6
|
|
||||||
1 0.4256773700E+02 -0.2310897249E-02
|
|
||||||
2 0.1397208900E+02 -0.1453731954E-01
|
|
||||||
3 0.4807170000E+01 -0.8415643744E-01
|
|
||||||
4 0.1615022000E+01 -0.2037762862E-01
|
|
||||||
5 0.5131410000E+00 0.5458602858E+00
|
|
||||||
6 0.1572840000E+00 0.5560976638E+00
|
|
||||||
S 1
|
|
||||||
1 0.6366291800E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.4055751000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.7971800000E+00 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1566899288E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.4710599150E-01 0.1000000000E+01
|
|
||||||
P 4
|
|
||||||
1 0.9442539000E+01 0.3809696951E-01
|
|
||||||
2 0.2001672000E+01 0.2095159860E+00
|
|
||||||
3 0.5455030000E+00 0.5086254921E+00
|
|
||||||
4 0.1516190000E+00 0.4688007911E+00
|
|
||||||
P 1
|
|
||||||
1 0.3649062000E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.9449406000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1221640000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1579354367E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.4087366449E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.6074318765E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
NITROGEN
|
|
||||||
S 7
|
|
||||||
1 0.6086361610E+04 0.1121346695E-02
|
|
||||||
2 0.9340025700E+03 0.8677456551E-02
|
|
||||||
3 0.2062607910E+03 0.4508496665E-01
|
|
||||||
4 0.5868250100E+02 0.1553521687E+00
|
|
||||||
5 0.1929300800E+02 0.3736875266E+00
|
|
||||||
6 0.6661753000E+01 0.4612500986E+00
|
|
||||||
7 0.2250012000E+01 0.1103828059E+00
|
|
||||||
S 6
|
|
||||||
1 0.5868250100E+02 -0.2419469256E-02
|
|
||||||
2 0.1929300800E+02 -0.1577551006E-01
|
|
||||||
3 0.6661753000E+01 -0.8682335163E-01
|
|
||||||
4 0.2250012000E+01 -0.8902830622E-02
|
|
||||||
5 0.7174680000E+00 0.5548068925E+00
|
|
||||||
6 0.2184990000E+00 0.5420505988E+00
|
|
||||||
S 1
|
|
||||||
1 0.8618671600E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.5541368000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1087540000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.2134390181E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.6069553046E-01 0.1000000000E+01
|
|
||||||
P 5
|
|
||||||
1 0.2666742400E+02 0.1463545201E-01
|
|
||||||
2 0.5956987000E+01 0.9158483996E-01
|
|
||||||
3 0.1744905000E+01 0.2981215002E+00
|
|
||||||
4 0.5564590000E+00 0.4977481443E+00
|
|
||||||
5 0.1731140000E+00 0.3383848532E+00
|
|
||||||
P 1
|
|
||||||
1 0.5042692800E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1311195400E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1725500000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2270726086E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.5753239271E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.8853992832E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
OXYGEN
|
|
||||||
S 7
|
|
||||||
1 0.8037107558E+04 0.1112674636E-02
|
|
||||||
2 0.1232703101E+04 0.8614189090E-02
|
|
||||||
3 0.2722852310E+03 0.4479101384E-01
|
|
||||||
4 0.7746967900E+02 0.1549325322E+00
|
|
||||||
5 0.2548922100E+02 0.3741034002E+00
|
|
||||||
6 0.8825615000E+01 0.4603852435E+00
|
|
||||||
7 0.2995343000E+01 0.1109971843E+00
|
|
||||||
S 6
|
|
||||||
1 0.7746967900E+02 -0.2517634976E-02
|
|
||||||
2 0.2548922100E+02 -0.1680207397E-01
|
|
||||||
3 0.8825615000E+01 -0.8923021683E-01
|
|
||||||
4 0.2995343000E+01 -0.3292778730E-03
|
|
||||||
5 0.9592800000E+00 0.5646333325E+00
|
|
||||||
6 0.2912670000E+00 0.5283721694E+00
|
|
||||||
S 1
|
|
||||||
1 0.1116301760E+03 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.7235349000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1461800000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.2953643385E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.7763529957E-01 0.1000000000E+01
|
|
||||||
P 5
|
|
||||||
1 0.3448340500E+02 0.1590954790E-01
|
|
||||||
2 0.7755883000E+01 0.9960510949E-01
|
|
||||||
3 0.2283024000E+01 0.3099926050E+00
|
|
||||||
4 0.7171690000E+00 0.4905619039E+00
|
|
||||||
5 0.2145740000E+00 0.3373392260E+00
|
|
||||||
P 1
|
|
||||||
1 0.6642733800E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1731429000E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2222690000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2853356395E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.6830216077E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1253413556E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
FLUORINE
|
|
||||||
S 7
|
|
||||||
1 0.1024537363E+05 0.1107583316E-02
|
|
||||||
2 0.1571089738E+04 0.8575751160E-02
|
|
||||||
3 0.3471284760E+03 0.4460623641E-01
|
|
||||||
4 0.9879170100E+02 0.1546687967E+00
|
|
||||||
5 0.3253225600E+02 0.3744276417E+00
|
|
||||||
6 0.1128802800E+02 0.4596521074E+00
|
|
||||||
7 0.3843524000E+01 0.1114646099E+00
|
|
||||||
S 6
|
|
||||||
1 0.9879170100E+02 -0.2590309950E-02
|
|
||||||
2 0.3253225600E+02 -0.1758416480E-01
|
|
||||||
3 0.1128802800E+02 -0.9078089989E-01
|
|
||||||
4 0.3843524000E+01 0.6285889688E-02
|
|
||||||
5 0.1234023000E+01 0.5703225081E+00
|
|
||||||
6 0.3736610000E+00 0.5195039436E+00
|
|
||||||
S 1
|
|
||||||
1 0.1386982750E+03 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.9023519000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1867700000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.3866156976E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.9686809809E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.8037271400E+02 0.6372584698E-02
|
|
||||||
2 0.1857364200E+02 0.4432012038E-01
|
|
||||||
3 0.5685417000E+01 0.1689011879E+00
|
|
||||||
4 0.1947181000E+01 0.3620610789E+00
|
|
||||||
5 0.6692920000E+00 0.4413531478E+00
|
|
||||||
6 0.2163470000E+00 0.2433000429E+00
|
|
||||||
P 1
|
|
||||||
1 0.8467565300E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2212758400E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2844900000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.3657761458E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.8921714439E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1703134082E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
NEON
|
|
||||||
S 7
|
|
||||||
1 0.1271663197E+05 0.1103964353E-02
|
|
||||||
2 0.1949760861E+04 0.8549482907E-02
|
|
||||||
3 0.4308106350E+03 0.4449311504E-01
|
|
||||||
4 0.1226212130E+03 0.1545645664E+00
|
|
||||||
5 0.4040455200E+02 0.3748712448E+00
|
|
||||||
6 0.1404087700E+02 0.4589717815E+00
|
|
||||||
7 0.4791185000E+01 0.1116279661E+00
|
|
||||||
S 6
|
|
||||||
1 0.1226212130E+03 -0.2648406500E-02
|
|
||||||
2 0.4040455200E+02 -0.1821501066E-01
|
|
||||||
3 0.1404087700E+02 -0.9188546255E-01
|
|
||||||
4 0.4791185000E+01 0.1183218831E-01
|
|
||||||
5 0.1540292000E+01 0.5741358449E+00
|
|
||||||
6 0.4650630000E+00 0.5129223070E+00
|
|
||||||
S 1
|
|
||||||
1 0.1687700700E+03 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1102362300E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.2394120000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.5199602174E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1404172680E+00 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.9973511900E+02 0.6561710276E-02
|
|
||||||
2 0.2316052700E+02 0.4593871188E-01
|
|
||||||
3 0.7109732000E+01 0.1735039749E+00
|
|
||||||
4 0.2438743000E+01 0.3650309938E+00
|
|
||||||
5 0.8330490000E+00 0.4377372808E+00
|
|
||||||
6 0.2664160000E+00 0.2415491519E+00
|
|
||||||
P 1
|
|
||||||
1 0.1058238310E+03 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2775301200E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.3832240000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.5291721764E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.8520205300E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2230500121E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
SODIUM
|
|
||||||
S 8
|
|
||||||
1 0.3834447581E+05 0.3602940889E-03
|
|
||||||
2 0.5745096696E+04 0.2838046608E-02
|
|
||||||
3 0.1291337183E+04 0.1469972431E-01
|
|
||||||
4 0.3692975940E+03 0.5722639241E-01
|
|
||||||
5 0.1214239800E+03 0.1738193249E+00
|
|
||||||
6 0.4334908300E+02 0.3783407084E+00
|
|
||||||
7 0.1626778900E+02 0.4136774342E+00
|
|
||||||
8 0.6246765000E+01 0.1115534724E+00
|
|
||||||
S 7
|
|
||||||
1 0.1214239800E+03 -0.3352513095E-02
|
|
||||||
2 0.4334908300E+02 -0.2344590476E-01
|
|
||||||
3 0.1626778900E+02 -0.8623792242E-01
|
|
||||||
4 0.6246765000E+01 -0.1538911682E-01
|
|
||||||
5 0.2356424000E+01 0.4558782686E+00
|
|
||||||
6 0.8109900000E+00 0.5945038867E+00
|
|
||||||
7 0.2244100000E+00 0.6484867676E-01
|
|
||||||
S 4
|
|
||||||
1 0.2356424000E+01 -0.8871285426E-03
|
|
||||||
2 0.8109900000E+00 -0.1058069179E+00
|
|
||||||
3 0.2244100000E+00 -0.1835987973E-01
|
|
||||||
4 0.4095000000E-01 0.1034516090E+01
|
|
||||||
S 1
|
|
||||||
1 0.2054912600E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.6827759000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.2268626000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.5874356130E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.8379234234E-02 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.9757872500E+02 0.1025846770E-01
|
|
||||||
2 0.2255209900E+02 0.6892036284E-01
|
|
||||||
3 0.6907969000E+01 0.2412414456E+00
|
|
||||||
4 0.2301503000E+01 0.4434329402E+00
|
|
||||||
5 0.7666220000E+00 0.4104067114E+00
|
|
||||||
6 0.2156310000E+00 0.8284299222E-01
|
|
||||||
P 4
|
|
||||||
1 0.2301503000E+01 0.4507931390E-02
|
|
||||||
2 0.7666220000E+00 -0.2224968413E-01
|
|
||||||
3 0.2156310000E+00 0.9176752119E-01
|
|
||||||
4 0.3260500000E-01 0.9649449913E+00
|
|
||||||
P 1
|
|
||||||
1 0.6420210900E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.6582819000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.6749540000E+00 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.7746176482E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.4930117000E-02 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.6495397000E+01 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.1736025000E+01 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.4657319752E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1008476556E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
MAGNESIUM
|
|
||||||
S 8
|
|
||||||
1 0.3273235380E+05 0.5365397390E-03
|
|
||||||
2 0.5035281120E+04 0.4173405660E-02
|
|
||||||
3 0.1112216400E+04 0.2217672874E-01
|
|
||||||
4 0.3141451920E+03 0.8458359458E-01
|
|
||||||
5 0.1036092110E+03 0.2366887171E+00
|
|
||||||
6 0.3722053900E+02 0.4404612103E+00
|
|
||||||
7 0.1382466000E+02 0.3291285122E+00
|
|
||||||
8 0.5108696000E+01 0.3456535592E-01
|
|
||||||
S 7
|
|
||||||
1 0.1036092110E+03 -0.6909482627E-02
|
|
||||||
2 0.3722053900E+02 -0.4176097019E-01
|
|
||||||
3 0.1382466000E+02 -0.1045892464E+00
|
|
||||||
4 0.5108696000E+01 0.1555821141E+00
|
|
||||||
5 0.1825215000E+01 0.6644031791E+00
|
|
||||||
6 0.6163730000E+00 0.3273265683E+00
|
|
||||||
7 0.1927660000E+00 -0.2021600849E-01
|
|
||||||
S 4
|
|
||||||
1 0.1825215000E+01 -0.3500785208E-01
|
|
||||||
2 0.6163730000E+00 -0.1773664214E+00
|
|
||||||
3 0.1927660000E+00 0.3212208594E+00
|
|
||||||
4 0.5461400000E-01 0.8261938943E+00
|
|
||||||
S 1
|
|
||||||
1 0.2535836400E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.8608040000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.2922048000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.9919057000E+00 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.2205807000E+00 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.4905289106E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1547310700E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.8054710902E-02 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.1278339780E+03 0.9425167146E-02
|
|
||||||
2 0.2968475900E+02 0.6543505400E-01
|
|
||||||
3 0.9117451000E+01 0.2342608360E+00
|
|
||||||
4 0.3101314000E+01 0.4463824800E+00
|
|
||||||
5 0.1059175000E+01 0.4107565086E+00
|
|
||||||
6 0.3191520000E+00 0.7603532943E-01
|
|
||||||
P 4
|
|
||||||
1 0.3101314000E+01 0.5199500791E-02
|
|
||||||
2 0.1059175000E+01 -0.3335058622E-01
|
|
||||||
3 0.3191520000E+00 0.1789309935E+00
|
|
||||||
4 0.6469000000E-01 0.9084654408E+00
|
|
||||||
P 1
|
|
||||||
1 0.7535217200E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.8964418000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1066470000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.4031356000E+00 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1523890037E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1311223500E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1019489800E+02 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.2901793000E+01 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.6119371619E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1702595179E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
ALUMINIUM
|
|
||||||
S 8
|
|
||||||
1 0.4082547901E+05 0.4987480205E-03
|
|
||||||
2 0.6270790001E+04 0.3885300865E-02
|
|
||||||
3 0.1385836318E+04 0.2064819658E-01
|
|
||||||
4 0.3917488510E+03 0.7914319494E-01
|
|
||||||
5 0.1292970570E+03 0.2245247883E+00
|
|
||||||
6 0.4651436800E+02 0.4311648501E+00
|
|
||||||
7 0.1734486700E+02 0.3476344203E+00
|
|
||||||
8 0.6468821000E+01 0.4465388495E-01
|
|
||||||
S 7
|
|
||||||
1 0.3917488510E+03 -0.7394639078E-03
|
|
||||||
2 0.1292970570E+03 -0.6838524728E-02
|
|
||||||
3 0.4651436800E+02 -0.4271104197E-01
|
|
||||||
4 0.1734486700E+02 -0.1069549577E+00
|
|
||||||
5 0.6468821000E+01 0.1248287204E+00
|
|
||||||
6 0.2353064000E+01 0.6710983327E+00
|
|
||||||
7 0.8195240000E+00 0.3317426657E+00
|
|
||||||
S 4
|
|
||||||
1 0.2353064000E+01 -0.4818741688E-01
|
|
||||||
2 0.8195240000E+00 -0.2017863949E+00
|
|
||||||
3 0.2689900000E+00 0.4222569591E+00
|
|
||||||
4 0.8179600000E-01 0.7555163020E+00
|
|
||||||
S 1
|
|
||||||
1 0.3076459300E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1060430800E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.3655219000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.5275220000E+00 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.7613224591E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.2210027731E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.2331154620E+03 0.4849129857E-02
|
|
||||||
2 0.5485399200E+02 0.3593575073E-01
|
|
||||||
3 0.1716149700E+02 0.1484886158E+00
|
|
||||||
4 0.6115644000E+01 0.3486943796E+00
|
|
||||||
5 0.2271581000E+01 0.4580671100E+00
|
|
||||||
6 0.8250320000E+00 0.2292235795E+00
|
|
||||||
P 5
|
|
||||||
1 0.6115644000E+01 -0.3264616317E-02
|
|
||||||
2 0.2271581000E+01 -0.4242517743E-02
|
|
||||||
3 0.8250320000E+00 -0.6994332094E-02
|
|
||||||
4 0.2704560000E+00 0.3671027570E+00
|
|
||||||
5 0.6975500000E-01 0.7434550205E+00
|
|
||||||
P 1
|
|
||||||
1 0.8872513400E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1129368700E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1437556000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.3008690000E+00 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.6296957853E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1632835606E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1368660000E+02 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.3959412000E+01 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.9520829872E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2063660192E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
SILICON
|
|
||||||
S 8
|
|
||||||
1 0.4960155294E+05 0.4725011324E-03
|
|
||||||
2 0.7594783503E+04 0.3687559221E-02
|
|
||||||
3 0.1681447696E+04 0.1954954576E-01
|
|
||||||
4 0.4760480160E+03 0.7517153296E-01
|
|
||||||
5 0.1571213020E+03 0.2158659567E+00
|
|
||||||
6 0.5651703800E+02 0.4240914230E+00
|
|
||||||
7 0.2113061900E+02 0.3601669575E+00
|
|
||||||
8 0.7948902000E+01 0.5293035425E-01
|
|
||||||
S 7
|
|
||||||
1 0.1571213020E+03 -0.6131757363E-02
|
|
||||||
2 0.5651703800E+02 -0.3852121276E-01
|
|
||||||
3 0.2113061900E+02 -0.1089044354E+00
|
|
||||||
4 0.7948902000E+01 0.1092366340E+00
|
|
||||||
5 0.2940645000E+01 0.6634200424E+00
|
|
||||||
6 0.1050417000E+01 0.3640596774E+00
|
|
||||||
7 0.3554940000E+00 -0.1952083272E-01
|
|
||||||
S 4
|
|
||||||
1 0.2940645000E+01 -0.5888572504E-01
|
|
||||||
2 0.1050417000E+01 -0.2090662605E+00
|
|
||||||
3 0.3554940000E+00 0.4738999763E+00
|
|
||||||
4 0.1112000000E+00 0.7179628577E+00
|
|
||||||
S 1
|
|
||||||
1 0.3758696000E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1320427700E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.4638655000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.6949540000E+00 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1041166186E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.3168183347E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.2625857090E+03 0.5331646312E-02
|
|
||||||
2 0.6179888800E+02 0.3982295301E-01
|
|
||||||
3 0.1928091600E+02 0.1627058360E+00
|
|
||||||
4 0.6887412000E+01 0.3724389869E+00
|
|
||||||
5 0.2547172000E+01 0.4645605590E+00
|
|
||||||
6 0.9124430000E+00 0.1763045887E+00
|
|
||||||
P 5
|
|
||||||
1 0.6887412000E+01 -0.2726415092E-02
|
|
||||||
2 0.2547172000E+01 -0.1259369596E-01
|
|
||||||
3 0.9124430000E+00 0.4349643620E-01
|
|
||||||
4 0.3028160000E+00 0.4758643139E+00
|
|
||||||
5 0.8996900000E-01 0.6032366053E+00
|
|
||||||
P 1
|
|
||||||
1 0.1035424740E+03 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1395634300E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1881156000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.4051950000E+00 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.8727769099E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.2499303054E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1768897300E+02 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.5172141000E+01 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.1340694732E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2835946390E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
PHOSPHORUS
|
|
||||||
S 8
|
|
||||||
1 0.5909335023E+05 0.4527086341E-03
|
|
||||||
2 0.9023148429E+04 0.3538123901E-02
|
|
||||||
3 0.2001094330E+04 0.1871285114E-01
|
|
||||||
4 0.5673109070E+03 0.7213118706E-01
|
|
||||||
5 0.1872126000E+03 0.2092043482E+00
|
|
||||||
6 0.6731761600E+02 0.4182568073E+00
|
|
||||||
7 0.2522118500E+02 0.3694143802E+00
|
|
||||||
8 0.9556388000E+01 0.5999791644E-01
|
|
||||||
S 7
|
|
||||||
1 0.5673109070E+03 -0.6650458265E-03
|
|
||||||
2 0.1872126000E+03 -0.6278942133E-02
|
|
||||||
3 0.6731761600E+02 -0.4048843031E-01
|
|
||||||
4 0.2522118500E+02 -0.1100411629E+00
|
|
||||||
5 0.9556388000E+01 0.9049651146E-01
|
|
||||||
6 0.3584991000E+01 0.6662061276E+00
|
|
||||||
7 0.1306440000E+01 0.3625408319E+00
|
|
||||||
S 4
|
|
||||||
1 0.3584991000E+01 -0.6458531010E-01
|
|
||||||
2 0.1306440000E+01 -0.2160550273E+00
|
|
||||||
3 0.4519060000E+00 0.5102471601E+00
|
|
||||||
4 0.1434700000E+00 0.6922733729E+00
|
|
||||||
S 1
|
|
||||||
1 0.4404428400E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1565559600E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.5564801000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.8648245000E+00 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1344021939E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.3942858667E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.3097911890E+03 0.5306290849E-02
|
|
||||||
2 0.7298400300E+02 0.4001884086E-01
|
|
||||||
3 0.2280767300E+02 0.1642557963E+00
|
|
||||||
4 0.8187361000E+01 0.3784539000E+00
|
|
||||||
5 0.3049072000E+01 0.4656224281E+00
|
|
||||||
6 0.1102292000E+01 0.1622231590E+00
|
|
||||||
P 5
|
|
||||||
1 0.8187361000E+01 -0.3193621694E-02
|
|
||||||
2 0.3049072000E+01 -0.1616477772E-01
|
|
||||||
3 0.1102292000E+01 0.7402110937E-01
|
|
||||||
4 0.3725850000E+00 0.5202271126E+00
|
|
||||||
5 0.1159720000E+00 0.5346492324E+00
|
|
||||||
P 1
|
|
||||||
1 0.1203460540E+03 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1691254700E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2376765000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.5287180000E+00 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1176148966E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.3391675834E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2159068800E+02 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.6349729000E+01 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.1671078011E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.7927760000E+00 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.3761010137E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
SULFUR
|
|
||||||
S 8
|
|
||||||
1 0.6909063871E+05 0.4387995563E-03
|
|
||||||
2 0.1053024604E+05 0.3432127370E-02
|
|
||||||
3 0.2338469943E+04 0.1811987347E-01
|
|
||||||
4 0.6636123990E+03 0.6997127864E-01
|
|
||||||
5 0.2189555130E+03 0.2044452401E+00
|
|
||||||
6 0.7871016600E+02 0.4138878758E+00
|
|
||||||
7 0.2953735300E+02 0.3757729840E+00
|
|
||||||
8 0.1125432700E+02 0.6540991854E-01
|
|
||||||
S 7
|
|
||||||
1 0.6636123990E+03 -0.6434491907E-03
|
|
||||||
2 0.2189555130E+03 -0.6145249869E-02
|
|
||||||
3 0.7871016600E+02 -0.3997291772E-01
|
|
||||||
4 0.2953735300E+02 -0.1113315720E+00
|
|
||||||
5 0.1125432700E+02 0.8090191229E-01
|
|
||||||
6 0.4267535000E+01 0.6657903953E+00
|
|
||||||
7 0.1579281000E+01 0.3701202757E+00
|
|
||||||
S 4
|
|
||||||
1 0.4267535000E+01 -0.7142092823E-01
|
|
||||||
2 0.1579281000E+01 -0.2179502883E+00
|
|
||||||
3 0.5555790000E+00 0.5425902593E+00
|
|
||||||
4 0.1784570000E+00 0.6673922764E+00
|
|
||||||
S 1
|
|
||||||
1 0.5163109000E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1857181200E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.6680320000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1061887000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1687951056E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.4853805949E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.3563286260E+03 0.5401161688E-02
|
|
||||||
2 0.8397446900E+02 0.4095258891E-01
|
|
||||||
3 0.2629578500E+02 0.1680574946E+00
|
|
||||||
4 0.9467111000E+01 0.3874413537E+00
|
|
||||||
5 0.3545298000E+01 0.4632448655E+00
|
|
||||||
6 0.1292540000E+01 0.1465188185E+00
|
|
||||||
P 5
|
|
||||||
1 0.9467111000E+01 -0.3829600704E-02
|
|
||||||
2 0.3545298000E+01 -0.1882778794E-01
|
|
||||||
3 0.1292540000E+01 0.1104480480E+00
|
|
||||||
4 0.4395040000E+00 0.5430389378E+00
|
|
||||||
5 0.1352320000E+00 0.4889929135E+00
|
|
||||||
P 1
|
|
||||||
1 0.1385163030E+03 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2005526400E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2903728000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.6389490000E+00 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1405972125E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.3937582884E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2663148200E+02 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.7878729000E+01 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.2178154923E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1019474000E+01 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.4771591702E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
CHLORINE
|
|
||||||
S 8
|
|
||||||
1 0.7979453309E+05 0.4275413947E-03
|
|
||||||
2 0.1214195268E+05 0.3346523476E-02
|
|
||||||
3 0.2699328154E+04 0.1764234074E-01
|
|
||||||
4 0.7666154550E+03 0.6822944122E-01
|
|
||||||
5 0.2528930690E+03 0.2005845580E+00
|
|
||||||
6 0.9088789100E+02 0.4101963998E+00
|
|
||||||
7 0.3415517000E+02 0.3807853908E+00
|
|
||||||
8 0.1307582000E+02 0.7004027544E-01
|
|
||||||
S 7
|
|
||||||
1 0.7666154550E+03 -0.6262609041E-03
|
|
||||||
2 0.2528930690E+03 -0.6046036693E-02
|
|
||||||
3 0.9088789100E+02 -0.3959179631E-01
|
|
||||||
4 0.3415517000E+02 -0.1124541765E+00
|
|
||||||
5 0.1307582000E+02 0.7328691275E-01
|
|
||||||
6 0.5003144000E+01 0.6655596413E+00
|
|
||||||
7 0.1875025000E+01 0.3760646876E+00
|
|
||||||
S 5
|
|
||||||
1 0.1307582000E+02 0.2210333984E-02
|
|
||||||
2 0.5003144000E+01 -0.8391342874E-01
|
|
||||||
3 0.1875025000E+01 -0.2159891771E+00
|
|
||||||
4 0.6683870000E+00 0.5631145456E+00
|
|
||||||
5 0.2163320000E+00 0.6517126381E+00
|
|
||||||
S 1
|
|
||||||
1 0.6025560700E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.2189176300E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.7953605000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.1283742000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.2072007030E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.5800129414E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.4075055500E+03 0.5450849435E-02
|
|
||||||
2 0.9607226300E+02 0.4153463234E-01
|
|
||||||
3 0.3014191300E+02 0.1706146413E+00
|
|
||||||
4 0.1088240500E+02 0.3941475213E+00
|
|
||||||
5 0.4098621000E+01 0.4604289055E+00
|
|
||||||
6 0.1509131000E+01 0.1357630349E+00
|
|
||||||
P 5
|
|
||||||
1 0.1088240500E+02 -0.4746765202E-02
|
|
||||||
2 0.4098621000E+01 -0.1983797362E-01
|
|
||||||
3 0.1509131000E+01 0.1374920328E+00
|
|
||||||
4 0.5190200000E+00 0.5542908524E+00
|
|
||||||
5 0.1601450000E+00 0.4569224728E+00
|
|
||||||
P 1
|
|
||||||
1 0.1578256330E+03 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2348040100E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.3493281000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.7804440000E+00 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1743614453E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.4718451221E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3434420000E+02 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.1019200500E+02 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.3083780711E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1352626000E+01 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.5932966344E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
ARGON
|
|
||||||
S 9
|
|
||||||
1 0.9108072877E+05 0.4188709077E-03
|
|
||||||
2 0.1383967937E+05 0.3280153768E-02
|
|
||||||
3 0.3080216121E+04 0.1726656599E-01
|
|
||||||
4 0.8755900160E+03 0.6681974266E-01
|
|
||||||
5 0.2888562720E+03 0.1974342709E+00
|
|
||||||
6 0.1038047600E+03 0.4068612238E+00
|
|
||||||
7 0.3905749900E+02 0.3847290288E+00
|
|
||||||
8 0.1501248800E+02 0.7349683796E-01
|
|
||||||
9 0.5787508000E+01 0.1323187019E-02
|
|
||||||
S 7
|
|
||||||
1 0.8755900160E+03 -0.5962113103E-03
|
|
||||||
2 0.2888562720E+03 -0.5998182523E-02
|
|
||||||
3 0.1038047600E+03 -0.3896149822E-01
|
|
||||||
4 0.3905749900E+02 -0.1137301081E+00
|
|
||||||
5 0.1501248800E+02 0.6912837654E-01
|
|
||||||
6 0.5787508000E+01 0.6587496584E+00
|
|
||||||
7 0.2191690000E+01 0.3862703852E+00
|
|
||||||
S 6
|
|
||||||
1 0.3905749900E+02 0.5091331303E-04
|
|
||||||
2 0.1501248800E+02 0.3183357322E-02
|
|
||||||
3 0.5787508000E+01 -0.9313800065E-01
|
|
||||||
4 0.2191690000E+01 -0.2117032651E+00
|
|
||||||
5 0.7896030000E+00 0.5792393623E+00
|
|
||||||
6 0.2569330000E+00 0.6380094534E+00
|
|
||||||
S 1
|
|
||||||
1 0.6930951800E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.2563434500E+02 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.9480944000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.2787013000E+01 1.0000000
|
|
||||||
S 1
|
|
||||||
1 0.8192685943E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.8360475600E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.4626698740E+03 0.5477653527E-02
|
|
||||||
2 0.1091143370E+03 0.4195722347E-01
|
|
||||||
3 0.3429081400E+02 0.1724550489E+00
|
|
||||||
4 0.1241350700E+02 0.3996628618E+00
|
|
||||||
5 0.4700524000E+01 0.4564647737E+00
|
|
||||||
6 0.1747099000E+01 0.1292381689E+00
|
|
||||||
P 6
|
|
||||||
1 0.3429081400E+02 -0.2173526680E-02
|
|
||||||
2 0.1241350700E+02 -0.7888769039E-02
|
|
||||||
3 0.4700524000E+01 -0.2483474690E-01
|
|
||||||
4 0.1747099000E+01 0.1590366970E+00
|
|
||||||
5 0.6080710000E+00 0.5609591239E+00
|
|
||||||
6 0.1890840000E+00 0.4336519009E+00
|
|
||||||
P 1
|
|
||||||
1 0.1806336370E+03 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2799701900E+02 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.4339353000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.2088083000E+01 1.0000000
|
|
||||||
P 1
|
|
||||||
1 0.1004779280E+01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.5879701400E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3103757400E+02 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.9175199000E+01 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.4111912000E+01 1.0000000
|
|
||||||
D 1
|
|
||||||
1 0.1842774737E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.7211428877E+00 0.1000000000E+01
|
|
||||||
$END
|
|
@ -1,967 +0,0 @@
|
|||||||
!----------------------------------------------------------------------
|
|
||||||
! Basis Set Exchange
|
|
||||||
! Version v0.8.12
|
|
||||||
! https://www.basissetexchange.org
|
|
||||||
!----------------------------------------------------------------------
|
|
||||||
! Basis set: 3ZaPa-NR
|
|
||||||
! Description: Triple Zeta augmented + polarization (nonrelativistic)
|
|
||||||
! Role: orbital
|
|
||||||
! Version: 1 (Data from Supplemental Information of publications)
|
|
||||||
!----------------------------------------------------------------------
|
|
||||||
|
|
||||||
|
|
||||||
$DATA
|
|
||||||
|
|
||||||
HYDROGEN
|
|
||||||
S 6
|
|
||||||
1 0.4900000000E+02 0.2858829669E-02
|
|
||||||
2 0.1244050400E+02 0.1359826619E-01
|
|
||||||
3 0.2829825000E+01 0.7681981526E-01
|
|
||||||
4 0.7995040000E+00 0.2548902209E+00
|
|
||||||
5 0.2585190000E+00 0.4987633678E+00
|
|
||||||
6 0.8994700000E-01 0.2961894029E+00
|
|
||||||
S 1
|
|
||||||
1 0.3103180000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.9530200000E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.2433971938E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1646798000E+01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.4280520000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1112635000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1064733810E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
HELIUM
|
|
||||||
S 7
|
|
||||||
1 0.5287276710E+03 0.9361632478E-03
|
|
||||||
2 0.7945110200E+02 0.7228605369E-02
|
|
||||||
3 0.1801203100E+02 0.3597814569E-01
|
|
||||||
4 0.5096066000E+01 0.1273785500E+00
|
|
||||||
5 0.1609886000E+01 0.3089348849E+00
|
|
||||||
6 0.5363380000E+00 0.4528136649E+00
|
|
||||||
7 0.1833730000E+00 0.2390443750E+00
|
|
||||||
S 1
|
|
||||||
1 0.9425970000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.2984770000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.6269490000E-01 0.9361632478E-03
|
|
||||||
P 1
|
|
||||||
1 0.3283856000E+01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.7918470000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1909406000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1885921988E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
LITHIUM
|
|
||||||
S 7
|
|
||||||
1 0.1023528986E+04 0.1176906560E-02
|
|
||||||
2 0.1568802470E+03 0.9082424897E-02
|
|
||||||
3 0.3477573100E+02 0.4639108683E-01
|
|
||||||
4 0.9874288000E+01 0.1562665162E+00
|
|
||||||
5 0.3194671000E+01 0.3631238427E+00
|
|
||||||
6 0.1068784000E+01 0.4683479353E+00
|
|
||||||
7 0.3477200000E+00 0.1201198716E+00
|
|
||||||
S 5
|
|
||||||
1 0.3194671000E+01 -0.7509097698E-02
|
|
||||||
2 0.1068784000E+01 -0.4456212389E-01
|
|
||||||
3 0.3477200000E+00 -0.1154669643E+00
|
|
||||||
4 0.1089060000E+00 0.3764137277E+00
|
|
||||||
5 0.3475700000E-01 0.7490225100E+00
|
|
||||||
S 1
|
|
||||||
1 0.1211160000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.3516400000E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.8402212555E-02 0.1000000000E+01
|
|
||||||
P 5
|
|
||||||
1 0.3269148000E+01 0.8684745278E-02
|
|
||||||
2 0.6514370000E+00 0.4793297639E-01
|
|
||||||
3 0.1694970000E+00 0.2108924140E+00
|
|
||||||
4 0.5572500000E-01 0.5290231839E+00
|
|
||||||
5 0.2048200000E-01 0.3810909679E+00
|
|
||||||
P 1
|
|
||||||
1 0.5563990000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.2689100000E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.7528261000E-02 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1778530000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.7999600000E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3598117000E-01 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.1607629495E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
BERYLLIUM
|
|
||||||
S 8
|
|
||||||
1 0.3605264893E+04 0.5057968348E-03
|
|
||||||
2 0.5665694960E+03 0.3917964404E-02
|
|
||||||
3 0.1230207180E+03 0.2131157000E-01
|
|
||||||
4 0.3450903200E+02 0.8018904122E-01
|
|
||||||
5 0.1148680500E+02 0.2133909797E+00
|
|
||||||
6 0.4154475000E+01 0.4109517450E+00
|
|
||||||
7 0.1512418000E+01 0.3776870027E+00
|
|
||||||
8 0.5271060000E+00 0.5068077217E-01
|
|
||||||
S 6
|
|
||||||
1 0.1148680500E+02 -0.3557189229E-02
|
|
||||||
2 0.4154475000E+01 -0.1743701452E-01
|
|
||||||
3 0.1512418000E+01 -0.8669752678E-01
|
|
||||||
4 0.5271060000E+00 -0.3108383636E-02
|
|
||||||
5 0.1742870000E+00 0.5416130096E+00
|
|
||||||
6 0.5728900000E-01 0.5466090179E+00
|
|
||||||
S 1
|
|
||||||
1 0.3863980000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.5789800000E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1883117800E-01 0.1000000000E+01
|
|
||||||
P 5
|
|
||||||
1 0.7442141000E+01 0.1072920376E-01
|
|
||||||
2 0.1578057000E+01 0.6279258237E-01
|
|
||||||
3 0.4360590000E+00 0.2472069018E+00
|
|
||||||
4 0.1444770000E+00 0.5220916062E+00
|
|
||||||
5 0.5005500000E-01 0.3562712247E+00
|
|
||||||
P 1
|
|
||||||
1 0.3973830000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1835900000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1734188200E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.4120860000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1686230000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.6899947000E-01 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.3201466944E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
BORON
|
|
||||||
S 8
|
|
||||||
1 0.5829165067E+04 0.4945001096E-03
|
|
||||||
2 0.9122056560E+03 0.3831758535E-02
|
|
||||||
3 0.1988655040E+03 0.2076150037E-01
|
|
||||||
4 0.5584009600E+02 0.7873594197E-01
|
|
||||||
5 0.1854911200E+02 0.2135522291E+00
|
|
||||||
6 0.6713220000E+01 0.4137040531E+00
|
|
||||||
7 0.2467288000E+01 0.3737702446E+00
|
|
||||||
8 0.8767780000E+00 0.5166459256E-01
|
|
||||||
S 7
|
|
||||||
1 0.5584009600E+02 -0.3524406774E-03
|
|
||||||
2 0.1854911200E+02 -0.4367059940E-02
|
|
||||||
3 0.6713220000E+01 -0.2308112905E-01
|
|
||||||
4 0.2467288000E+01 -0.9434591932E-01
|
|
||||||
5 0.8767780000E+00 0.2942758098E-01
|
|
||||||
6 0.2957540000E+00 0.5676314143E+00
|
|
||||||
7 0.9675200000E-01 0.5043162092E+00
|
|
||||||
S 1
|
|
||||||
1 0.6811950000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.9638000000E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.3173481087E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.2243545800E+02 0.5031967739E-02
|
|
||||||
2 0.5098684000E+01 0.3286766619E-01
|
|
||||||
3 0.1496516000E+01 0.1316624430E+00
|
|
||||||
4 0.5088020000E+00 0.3319141269E+00
|
|
||||||
5 0.1815410000E+00 0.4719490429E+00
|
|
||||||
6 0.6484400000E-01 0.2589252699E+00
|
|
||||||
P 1
|
|
||||||
1 0.3420050000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1036870000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.2518422528E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.7003870000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2255380000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.7262754000E-01 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.5364897445E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
CARBON
|
|
||||||
S 9
|
|
||||||
1 0.1015500000E+05 0.3156732957E-03
|
|
||||||
2 0.2346160177E+04 0.1725749618E-02
|
|
||||||
3 0.5154085610E+03 0.1037328263E-01
|
|
||||||
4 0.1440339340E+03 0.4080649103E-01
|
|
||||||
5 0.4728273700E+02 0.1273885730E+00
|
|
||||||
6 0.1712956000E+02 0.2943114843E+00
|
|
||||||
7 0.6528889000E+01 0.4369101365E+00
|
|
||||||
8 0.2526241000E+01 0.2320752643E+00
|
|
||||||
9 0.9666760000E+00 0.1059361372E-01
|
|
||||||
S 7
|
|
||||||
1 0.4728273700E+02 -0.1492554323E-02
|
|
||||||
2 0.1712956000E+02 -0.9591417528E-02
|
|
||||||
3 0.6528889000E+01 -0.4955239610E-01
|
|
||||||
4 0.2526241000E+01 -0.9028977181E-01
|
|
||||||
5 0.9666760000E+00 0.1693337610E+00
|
|
||||||
6 0.3588470000E+00 0.5866037274E+00
|
|
||||||
7 0.1273270000E+00 0.3797681152E+00
|
|
||||||
S 1
|
|
||||||
1 0.9995730000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1337080000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.5030293341E-01 0.1000000000E+01
|
|
||||||
P 6
|
|
||||||
1 0.3471745600E+02 0.5324816608E-02
|
|
||||||
2 0.7967846000E+01 0.3579802669E-01
|
|
||||||
3 0.2381698000E+01 0.1418242579E+00
|
|
||||||
4 0.8160440000E+00 0.3420609549E+00
|
|
||||||
5 0.2896050000E+00 0.4643373158E+00
|
|
||||||
6 0.1008240000E+00 0.2506918539E+00
|
|
||||||
P 1
|
|
||||||
1 0.4829570000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1464080000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.4089341379E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1152629000E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3512870000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1070618000E+00 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.8081965655E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
NITROGEN
|
|
||||||
S 9
|
|
||||||
1 0.2072447294E+05 0.2406152802E-03
|
|
||||||
2 0.3241297059E+04 0.1847563269E-02
|
|
||||||
3 0.7124451110E+03 0.1012472272E-01
|
|
||||||
4 0.1992237930E+03 0.4048953304E-01
|
|
||||||
5 0.6546155900E+02 0.1261838912E+00
|
|
||||||
6 0.2375162000E+02 0.2939695534E+00
|
|
||||||
7 0.9072911000E+01 0.4369527941E+00
|
|
||||||
8 0.3519491000E+01 0.2324830976E+00
|
|
||||||
9 0.1349102000E+01 0.1160371008E-01
|
|
||||||
S 7
|
|
||||||
1 0.6546155900E+02 -0.1573249931E-02
|
|
||||||
2 0.2375162000E+02 -0.1024095091E-01
|
|
||||||
3 0.9072911000E+01 -0.5209803717E-01
|
|
||||||
4 0.3519491000E+01 -0.8742132140E-01
|
|
||||||
5 0.1349102000E+01 0.1845716863E+00
|
|
||||||
6 0.5002440000E+00 0.5858846416E+00
|
|
||||||
7 0.1761940000E+00 0.3679491589E+00
|
|
||||||
S 1
|
|
||||||
1 0.1364532000E+01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1741490000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.6289344786E-01 0.1000000000E+01
|
|
||||||
P 7
|
|
||||||
1 0.8690171600E+02 0.2162940339E-02
|
|
||||||
2 0.2041698200E+02 0.1619365079E-01
|
|
||||||
3 0.6310652000E+01 0.6974846967E-01
|
|
||||||
4 0.2258484000E+01 0.2027255959E+00
|
|
||||||
5 0.8593620000E+00 0.3735159869E+00
|
|
||||||
6 0.3289750000E+00 0.4056178668E+00
|
|
||||||
7 0.1220340000E+00 0.1774483509E+00
|
|
||||||
P 1
|
|
||||||
1 0.6338400000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1935270000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.5511647765E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1739181000E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.5118650000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1506489000E+00 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.1135972813E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
OXYGEN
|
|
||||||
S 9
|
|
||||||
1 0.2745879784E+05 0.2375787405E-03
|
|
||||||
2 0.4297136357E+04 0.1823222218E-02
|
|
||||||
3 0.9445833820E+03 0.9996448022E-02
|
|
||||||
4 0.2640945520E+03 0.4003728095E-01
|
|
||||||
5 0.8678909100E+02 0.1251636091E+00
|
|
||||||
6 0.3151961800E+02 0.2931027755E+00
|
|
||||||
7 0.1206385800E+02 0.4368066615E+00
|
|
||||||
8 0.4692205000E+01 0.2336964467E+00
|
|
||||||
9 0.1802713000E+01 0.1253807717E-01
|
|
||||||
S 7
|
|
||||||
1 0.8678909100E+02 -0.1629763628E-02
|
|
||||||
2 0.3151961800E+02 -0.1078045138E-01
|
|
||||||
3 0.1206385800E+02 -0.5402166411E-01
|
|
||||||
4 0.4692205000E+01 -0.8607613537E-01
|
|
||||||
5 0.1802713000E+01 0.1967703106E+00
|
|
||||||
6 0.6682620000E+00 0.5881515793E+00
|
|
||||||
7 0.2339100000E+00 0.3557517766E+00
|
|
||||||
S 1
|
|
||||||
1 0.1866456000E+01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.2495200000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.8213765825E-01 0.1000000000E+01
|
|
||||||
P 7
|
|
||||||
1 0.1113840550E+03 0.2375442280E-02
|
|
||||||
2 0.2615828700E+02 0.1789814230E-01
|
|
||||||
3 0.8119815000E+01 0.7725970482E-01
|
|
||||||
4 0.2914508000E+01 0.2164306570E+00
|
|
||||||
5 0.1101603000E+01 0.3755684811E+00
|
|
||||||
6 0.4126960000E+00 0.3942350471E+00
|
|
||||||
7 0.1480310000E+00 0.1776475400E+00
|
|
||||||
P 1
|
|
||||||
1 0.7308340000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.2184890000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.6340484127E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2431609000E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.6959140000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1991670000E+00 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.1491326602E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
FLUORINE
|
|
||||||
S 9
|
|
||||||
1 0.3513911922E+05 0.2354649073E-03
|
|
||||||
2 0.5491756542E+04 0.1809446821E-02
|
|
||||||
3 0.1207090973E+04 0.9919258808E-02
|
|
||||||
4 0.3375494610E+03 0.3975638676E-01
|
|
||||||
5 0.1109496670E+03 0.1245797303E+00
|
|
||||||
6 0.4030933100E+02 0.2929883472E+00
|
|
||||||
7 0.1544075800E+02 0.4369775987E+00
|
|
||||||
8 0.6013335000E+01 0.2337305389E+00
|
|
||||||
9 0.2312966000E+01 0.1306642461E-01
|
|
||||||
S 7
|
|
||||||
1 0.1109496670E+03 -0.1676732081E-02
|
|
||||||
2 0.4030933100E+02 -0.1121311549E-01
|
|
||||||
3 0.1544075800E+02 -0.5558382528E-01
|
|
||||||
4 0.6013335000E+01 -0.8440463567E-01
|
|
||||||
5 0.2312966000E+01 0.2063222171E+00
|
|
||||||
6 0.8570220000E+00 0.5887236205E+00
|
|
||||||
7 0.2985380000E+00 0.3470600007E+00
|
|
||||||
S 1
|
|
||||||
1 0.2454945000E+01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.3332050000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1035668022E+00 0.1000000000E+01
|
|
||||||
P 8
|
|
||||||
1 0.2405371140E+03 0.1001008631E-02
|
|
||||||
2 0.5701998600E+02 0.8155380756E-02
|
|
||||||
3 0.1801984400E+02 0.3803944513E-01
|
|
||||||
4 0.6664284000E+01 0.1218653311E+00
|
|
||||||
5 0.2643653000E+01 0.2651130522E+00
|
|
||||||
6 0.1064168000E+01 0.3720348303E+00
|
|
||||||
7 0.4195450000E+00 0.3347027562E+00
|
|
||||||
8 0.1576840000E+00 0.1291955241E+00
|
|
||||||
P 1
|
|
||||||
1 0.9214480000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.2698430000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.8149793094E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3226467000E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.9062990000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2545750000E+00 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.1976769772E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
NEON
|
|
||||||
S 9
|
|
||||||
1 0.4367990754E+05 0.2340587321E-03
|
|
||||||
2 0.6834498598E+04 0.1797196182E-02
|
|
||||||
3 0.1501929049E+04 0.9859283234E-02
|
|
||||||
4 0.4199198530E+03 0.3954894552E-01
|
|
||||||
5 0.1380348820E+03 0.1241387290E+00
|
|
||||||
6 0.5017540500E+02 0.2927946310E+00
|
|
||||||
7 0.1923813200E+02 0.4369700017E+00
|
|
||||||
8 0.7500406000E+01 0.2339157469E+00
|
|
||||||
9 0.2886683000E+01 0.1356483789E-01
|
|
||||||
S 7
|
|
||||||
1 0.1380348820E+03 -0.1712540810E-02
|
|
||||||
2 0.5017540500E+02 -0.1154364517E-01
|
|
||||||
3 0.1923813200E+02 -0.5669342647E-01
|
|
||||||
4 0.7500406000E+01 -0.8289084865E-01
|
|
||||||
5 0.2886683000E+01 0.2130658365E+00
|
|
||||||
6 0.1068525000E+01 0.5885783813E+00
|
|
||||||
7 0.3706210000E+00 0.3413841040E+00
|
|
||||||
S 1
|
|
||||||
1 0.3396848000E+01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.4865490000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1285509700E+00 0.1000000000E+01
|
|
||||||
P 8
|
|
||||||
1 0.2978837350E+03 0.1035505460E-02
|
|
||||||
2 0.7063338000E+02 0.8459707730E-02
|
|
||||||
3 0.2236950300E+02 0.3967122550E-01
|
|
||||||
4 0.8291497000E+01 0.1263511360E+00
|
|
||||||
5 0.3291568000E+01 0.2697447630E+00
|
|
||||||
6 0.1321942000E+01 0.3712752910E+00
|
|
||||||
7 0.5176760000E+00 0.3298168570E+00
|
|
||||||
8 0.1921560000E+00 0.1281599770E+00
|
|
||||||
P 1
|
|
||||||
1 0.1307717000E+01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.3937510000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.7132632800E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.4055174000E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1129099000E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3143797400E+00 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.2606249795E+01 0.1000000000E+01
|
|
||||||
|
|
||||||
SODIUM
|
|
||||||
S 10
|
|
||||||
1 0.8852785182E+05 0.1216190038E-03
|
|
||||||
2 0.1417482495E+05 0.9170211091E-03
|
|
||||||
3 0.3097873357E+04 0.5158725677E-02
|
|
||||||
4 0.8560266710E+03 0.2137704889E-01
|
|
||||||
5 0.2800334490E+03 0.7074288682E-01
|
|
||||||
6 0.1025542080E+03 0.1853506402E+00
|
|
||||||
7 0.4012265000E+02 0.3621807530E+00
|
|
||||||
8 0.1613572000E+02 0.3888427152E+00
|
|
||||||
9 0.6466469000E+01 0.1169369988E+00
|
|
||||||
10 0.2520228000E+01 0.9595787274E-03
|
|
||||||
S 8
|
|
||||||
1 0.2800334490E+03 -0.5649211019E-03
|
|
||||||
2 0.1025542080E+03 -0.4679885723E-02
|
|
||||||
3 0.4012265000E+02 -0.2539962202E-01
|
|
||||||
4 0.1613572000E+02 -0.8446761914E-01
|
|
||||||
5 0.6466469000E+01 -0.1975379102E-01
|
|
||||||
6 0.2520228000E+01 0.3943324395E+00
|
|
||||||
7 0.9377030000E+00 0.5929786472E+00
|
|
||||||
8 0.3286220000E+00 0.1306993040E+00
|
|
||||||
S 5
|
|
||||||
1 0.2520228000E+01 -0.6141872859E-02
|
|
||||||
2 0.9377030000E+00 -0.3946385726E-01
|
|
||||||
3 0.3286220000E+00 -0.1584464378E+00
|
|
||||||
4 0.1074810000E+00 0.3085795222E+00
|
|
||||||
5 0.3261800000E-01 0.8297849293E+00
|
|
||||||
S 1
|
|
||||||
1 0.2893610000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1076130000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.7595609881E-02 0.1000000000E+01
|
|
||||||
P 8
|
|
||||||
1 0.2121128390E+03 0.2812574844E-02
|
|
||||||
2 0.5015023400E+02 0.2150685065E-01
|
|
||||||
3 0.1566269000E+02 0.9405091850E-01
|
|
||||||
4 0.5658985000E+01 0.2494785316E+00
|
|
||||||
5 0.2144801000E+01 0.4036243679E+00
|
|
||||||
6 0.7955270000E+00 0.3767025040E+00
|
|
||||||
7 0.2754050000E+00 0.1076515327E+00
|
|
||||||
8 0.8621600000E-01 -0.4032472970E-02
|
|
||||||
P 6
|
|
||||||
1 0.5658985000E+01 -0.1260461019E-03
|
|
||||||
2 0.2144801000E+01 -0.1860980137E-02
|
|
||||||
3 0.7955270000E+00 -0.2302779772E-02
|
|
||||||
4 0.2754050000E+00 -0.1214331603E-01
|
|
||||||
5 0.8621600000E-01 0.3164428502E+00
|
|
||||||
6 0.2386900000E-01 0.7783990583E+00
|
|
||||||
P 1
|
|
||||||
1 0.1095780000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.6120700000E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.3418840000E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.7738987600E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1665030000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.7586800000E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3456900000E-01 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.1388577157E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
MAGNESIUM
|
|
||||||
S 10
|
|
||||||
1 0.1079991490E+06 0.1177550789E-03
|
|
||||||
2 0.1740966310E+05 0.8825583669E-03
|
|
||||||
3 0.3802125720E+04 0.4986800793E-02
|
|
||||||
4 0.1047085950E+04 0.2079615451E-01
|
|
||||||
5 0.3414742550E+03 0.6916673654E-01
|
|
||||||
6 0.1248972530E+03 0.1821552486E+00
|
|
||||||
7 0.4892369000E+02 0.3579106657E+00
|
|
||||||
8 0.1975216800E+02 0.3909896017E+00
|
|
||||||
9 0.7969964000E+01 0.1238211738E+00
|
|
||||||
10 0.3138865000E+01 0.1373280401E-02
|
|
||||||
S 8
|
|
||||||
1 0.1248972530E+03 -0.4560382704E-02
|
|
||||||
2 0.4892369000E+02 -0.2412070289E-01
|
|
||||||
3 0.1975216800E+02 -0.8428911994E-01
|
|
||||||
4 0.7969964000E+01 -0.2647453848E-01
|
|
||||||
5 0.3138865000E+01 0.4038666977E+00
|
|
||||||
6 0.1186472000E+01 0.5984111603E+00
|
|
||||||
7 0.4260130000E+00 0.1219657111E+00
|
|
||||||
8 0.1446950000E+00 -0.9172749683E-02
|
|
||||||
S 5
|
|
||||||
1 0.3138865000E+01 -0.6558115660E-02
|
|
||||||
2 0.1186472000E+01 -0.8452902533E-01
|
|
||||||
3 0.4260130000E+00 -0.1280638261E+00
|
|
||||||
4 0.1446950000E+00 0.4911724401E+00
|
|
||||||
5 0.4656500000E-01 0.6671270594E+00
|
|
||||||
S 1
|
|
||||||
1 0.5628680000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1689310000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1498530900E-01 0.1000000000E+01
|
|
||||||
P 8
|
|
||||||
1 0.2895637900E+03 0.2395100300E-02
|
|
||||||
2 0.6872570500E+02 0.1874369030E-01
|
|
||||||
3 0.2152703900E+02 0.8459019628E-01
|
|
||||||
4 0.7857521000E+01 0.2335581320E+00
|
|
||||||
5 0.3038603000E+01 0.3993535309E+00
|
|
||||||
6 0.1162524000E+01 0.3880479269E+00
|
|
||||||
7 0.4209410000E+00 0.1140490414E+00
|
|
||||||
8 0.1410190000E+00 -0.1847861989E-02
|
|
||||||
P 5
|
|
||||||
1 0.3038603000E+01 -0.2219860529E-02
|
|
||||||
2 0.1162524000E+01 -0.8788561840E-02
|
|
||||||
3 0.4209410000E+00 0.2131702844E-01
|
|
||||||
4 0.1410190000E+00 0.4485831990E+00
|
|
||||||
5 0.4355200000E-01 0.6349591138E+00
|
|
||||||
P 1
|
|
||||||
1 0.2017810000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1202310000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1345050500E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1139089255E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2645220000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1165500000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.5135260000E-01 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.2150036814E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
ALUMINIUM
|
|
||||||
S 10
|
|
||||||
1 0.1347070712E+06 0.1097891051E-03
|
|
||||||
2 0.2157273060E+05 0.8271363747E-03
|
|
||||||
3 0.4720712340E+04 0.4647768831E-02
|
|
||||||
4 0.1304486410E+04 0.1934384365E-01
|
|
||||||
5 0.4260601510E+03 0.6464155675E-01
|
|
||||||
6 0.1557306430E+03 0.1727977330E+00
|
|
||||||
7 0.6093953300E+02 0.3474392889E+00
|
|
||||||
8 0.2464612700E+02 0.3983800520E+00
|
|
||||||
9 0.1002427100E+02 0.1407815083E+00
|
|
||||||
10 0.4016463000E+01 0.2883301281E-02
|
|
||||||
S 8
|
|
||||||
1 0.4260601510E+03 -0.5422568604E-03
|
|
||||||
2 0.1557306430E+03 -0.4347429133E-02
|
|
||||||
3 0.6093953300E+02 -0.2483924251E-01
|
|
||||||
4 0.2464612700E+02 -0.8398461766E-01
|
|
||||||
5 0.1002427100E+02 -0.4161543580E-01
|
|
||||||
6 0.4016463000E+01 0.3767441929E+00
|
|
||||||
7 0.1561462000E+01 0.6162699834E+00
|
|
||||||
8 0.5826090000E+00 0.1324743193E+00
|
|
||||||
S 5
|
|
||||||
1 0.4016463000E+01 -0.6767393579E-02
|
|
||||||
2 0.1561462000E+01 -0.1100400580E+00
|
|
||||||
3 0.5826090000E+00 -0.1195142064E+00
|
|
||||||
4 0.2070000000E+00 0.5788755052E+00
|
|
||||||
5 0.6961500000E-01 0.5893469704E+00
|
|
||||||
S 1
|
|
||||||
1 0.3633540000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.6670800000E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.2091595027E-01 0.1000000000E+01
|
|
||||||
P 8
|
|
||||||
1 0.5827422140E+03 0.9887479989E-03
|
|
||||||
2 0.1408480230E+03 0.8278795992E-02
|
|
||||||
3 0.4415467300E+02 0.4141143650E-01
|
|
||||||
4 0.1642922700E+02 0.1346299302E+00
|
|
||||||
5 0.6712685000E+01 0.2856091141E+00
|
|
||||||
6 0.2819981000E+01 0.4043354580E+00
|
|
||||||
7 0.1155456000E+01 0.3023817729E+00
|
|
||||||
8 0.4442280000E+00 0.5197248868E-01
|
|
||||||
P 6
|
|
||||||
1 0.6712685000E+01 -0.2034077690E-02
|
|
||||||
2 0.2819981000E+01 -0.3855800144E-02
|
|
||||||
3 0.1155456000E+01 -0.1231597247E-01
|
|
||||||
4 0.4442280000E+00 0.1132043494E+00
|
|
||||||
5 0.1565090000E+00 0.5094469172E+00
|
|
||||||
6 0.5015200000E-01 0.5135894884E+00
|
|
||||||
P 1
|
|
||||||
1 0.1421740000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.4963700000E-01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.1363183109E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1529349490E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3386440000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1221390000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.4405190000E-01 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.2867304497E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
SILICON
|
|
||||||
S 10
|
|
||||||
1 0.1633439724E+06 0.1044179988E-03
|
|
||||||
2 0.2600137445E+05 0.7902880082E-03
|
|
||||||
3 0.5701087197E+04 0.4417087796E-02
|
|
||||||
4 0.1580413323E+04 0.1834256061E-01
|
|
||||||
5 0.5168487860E+03 0.6151838236E-01
|
|
||||||
6 0.1887545650E+03 0.1663373226E+00
|
|
||||||
7 0.7376585400E+02 0.3400477056E+00
|
|
||||||
8 0.2986275600E+02 0.4025572166E+00
|
|
||||||
9 0.1222114300E+02 0.1530380367E+00
|
|
||||||
10 0.4963393000E+01 0.4413439902E-02
|
|
||||||
S 8
|
|
||||||
1 0.5168487860E+03 -0.5145162396E-03
|
|
||||||
2 0.1887545650E+03 -0.4147389148E-02
|
|
||||||
3 0.7376585400E+02 -0.2415763874E-01
|
|
||||||
4 0.2986275600E+02 -0.8331299262E-01
|
|
||||||
5 0.1222114300E+02 -0.5143885997E-01
|
|
||||||
6 0.4963393000E+01 0.3595483011E+00
|
|
||||||
7 0.1971436000E+01 0.6255404996E+00
|
|
||||||
8 0.7560310000E+00 0.1442694291E+00
|
|
||||||
S 5
|
|
||||||
1 0.4963393000E+01 -0.6818283156E-02
|
|
||||||
2 0.1971436000E+01 -0.1285534711E+00
|
|
||||||
3 0.7560310000E+00 -0.1058788515E+00
|
|
||||||
4 0.2762590000E+00 0.6177534108E+00
|
|
||||||
5 0.9469400000E-01 0.5514577328E+00
|
|
||||||
S 1
|
|
||||||
1 0.4825910000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.8910200000E-01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.3033215462E-01 0.1000000000E+01
|
|
||||||
P 8
|
|
||||||
1 0.6778833930E+03 0.1038000640E-02
|
|
||||||
2 0.1633859920E+03 0.8703845236E-02
|
|
||||||
3 0.5137560400E+02 0.4351646166E-01
|
|
||||||
4 0.1914211900E+02 0.1418052407E+00
|
|
||||||
5 0.7816878000E+01 0.2996788579E+00
|
|
||||||
6 0.3290802000E+01 0.4133059903E+00
|
|
||||||
7 0.1364239000E+01 0.2761082606E+00
|
|
||||||
8 0.5394610000E+00 0.3757998074E-01
|
|
||||||
P 6
|
|
||||||
1 0.7816878000E+01 -0.2922916276E-02
|
|
||||||
2 0.3290802000E+01 -0.6336076319E-02
|
|
||||||
3 0.1364239000E+01 -0.8165847843E-02
|
|
||||||
4 0.5394610000E+00 0.1821364003E+00
|
|
||||||
5 0.1995810000E+00 0.5436727814E+00
|
|
||||||
6 0.6852000000E-01 0.4101331745E+00
|
|
||||||
P 1
|
|
||||||
1 0.4974390000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.2481590000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.2442645675E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2083409940E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.4684380000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1652280000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.5827941000E-01 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.3775452844E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
PHOSPHORUS
|
|
||||||
S 10
|
|
||||||
1 0.1945653043E+06 0.1001525047E-03
|
|
||||||
2 0.3081925888E+05 0.7612055071E-03
|
|
||||||
3 0.6763176909E+04 0.4241324601E-02
|
|
||||||
4 0.1878264281E+04 0.1759458858E-01
|
|
||||||
5 0.6146629740E+03 0.5917955061E-01
|
|
||||||
6 0.2243313830E+03 0.1613720076E+00
|
|
||||||
7 0.8760420300E+02 0.3340134400E+00
|
|
||||||
8 0.3550356700E+02 0.4052070798E+00
|
|
||||||
9 0.1460132100E+02 0.1629483649E+00
|
|
||||||
10 0.5990830000E+01 0.5901117100E-02
|
|
||||||
S 8
|
|
||||||
1 0.6146629740E+03 -0.4966285635E-03
|
|
||||||
2 0.2243313830E+03 -0.4001807839E-02
|
|
||||||
3 0.8760420300E+02 -0.2369944186E-01
|
|
||||||
4 0.3550356700E+02 -0.8279859434E-01
|
|
||||||
5 0.1460132100E+02 -0.5903661193E-01
|
|
||||||
6 0.5990830000E+01 0.3475121201E+00
|
|
||||||
7 0.2417178000E+01 0.6322841645E+00
|
|
||||||
8 0.9452990000E+00 0.1525379912E+00
|
|
||||||
S 5
|
|
||||||
1 0.5990830000E+01 -0.6935069677E-02
|
|
||||||
2 0.2417178000E+01 -0.1427001820E+00
|
|
||||||
3 0.9452990000E+00 -0.9220940955E-01
|
|
||||||
4 0.3521690000E+00 0.6393962433E+00
|
|
||||||
5 0.1221570000E+00 0.5280173677E+00
|
|
||||||
S 1
|
|
||||||
1 0.6161670000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1111860000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.3774612371E-01 0.1000000000E+01
|
|
||||||
P 8
|
|
||||||
1 0.7842488010E+03 0.1073873931E-02
|
|
||||||
2 0.1883500330E+03 0.9007361567E-02
|
|
||||||
3 0.5948454000E+02 0.4494022054E-01
|
|
||||||
4 0.2220180400E+02 0.1470652708E+00
|
|
||||||
5 0.9051861000E+01 0.3118359881E+00
|
|
||||||
6 0.3811837000E+01 0.4194968735E+00
|
|
||||||
7 0.1595077000E+01 0.2537692078E+00
|
|
||||||
8 0.6457540000E+00 0.2851578317E-01
|
|
||||||
P 6
|
|
||||||
1 0.9051861000E+01 -0.3637457621E-02
|
|
||||||
2 0.3811837000E+01 -0.9087290026E-02
|
|
||||||
3 0.1595077000E+01 0.1289206580E-02
|
|
||||||
4 0.6457540000E+00 0.2344507677E+00
|
|
||||||
5 0.2478700000E+00 0.5474684585E+00
|
|
||||||
6 0.8851000000E-01 0.3475518247E+00
|
|
||||||
P 1
|
|
||||||
1 0.7191140000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.3404660000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.3410056257E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2685520556E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.6238600000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2172060000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.7562345000E-01 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.4855346950E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
SULFUR
|
|
||||||
S 10
|
|
||||||
1 0.2274088948E+06 0.9716138112E-04
|
|
||||||
2 0.3591373963E+05 0.7400530246E-03
|
|
||||||
3 0.7890426674E+04 0.4111567757E-02
|
|
||||||
4 0.2194934679E+04 0.1704005083E-01
|
|
||||||
5 0.7186691190E+03 0.5744871346E-01
|
|
||||||
6 0.2621315090E+03 0.1576866844E+00
|
|
||||||
7 0.1022966990E+03 0.3294750719E+00
|
|
||||||
8 0.4149342400E+02 0.4068332950E+00
|
|
||||||
9 0.1713287600E+02 0.1704847190E+00
|
|
||||||
10 0.7087430000E+01 0.7164208817E-02
|
|
||||||
S 8
|
|
||||||
1 0.7186691190E+03 -0.4857591984E-03
|
|
||||||
2 0.2621315090E+03 -0.3904693042E-02
|
|
||||||
3 0.1022966990E+03 -0.2345606134E-01
|
|
||||||
4 0.4149342400E+02 -0.8258839707E-01
|
|
||||||
5 0.1713287600E+02 -0.6470934394E-01
|
|
||||||
6 0.7087430000E+01 0.3398482225E+00
|
|
||||||
7 0.2895517000E+01 0.6368622052E+00
|
|
||||||
8 0.1149720000E+01 0.1578787718E+00
|
|
||||||
S 5
|
|
||||||
1 0.7087430000E+01 -0.7226432396E-02
|
|
||||||
2 0.2895517000E+01 -0.1554375842E+00
|
|
||||||
3 0.1149720000E+01 -0.7804293560E-01
|
|
||||||
4 0.4345060000E+00 0.6602484453E+00
|
|
||||||
5 0.1518050000E+00 0.5043044190E+00
|
|
||||||
S 1
|
|
||||||
1 0.7893320000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1444800000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.4630744924E-01 0.1000000000E+01
|
|
||||||
P 8
|
|
||||||
1 0.8846228520E+03 0.1132478655E-02
|
|
||||||
2 0.2121472510E+03 0.9491744645E-02
|
|
||||||
3 0.6711297000E+02 0.4736421217E-01
|
|
||||||
4 0.2506567900E+02 0.1545646539E+00
|
|
||||||
5 0.1021452400E+02 0.3256209588E+00
|
|
||||||
6 0.4302814000E+01 0.4238016487E+00
|
|
||||||
7 0.1806352000E+01 0.2291565988E+00
|
|
||||||
8 0.7360330000E+00 0.1981541646E-01
|
|
||||||
P 6
|
|
||||||
1 0.1021452400E+02 -0.4231104312E-02
|
|
||||||
2 0.4302814000E+01 -0.1239271521E-01
|
|
||||||
3 0.1806352000E+01 0.1992817257E-01
|
|
||||||
4 0.7360330000E+00 0.2896914815E+00
|
|
||||||
5 0.2843140000E+00 0.5297303463E+00
|
|
||||||
6 0.1012320000E+00 0.3053100645E+00
|
|
||||||
P 1
|
|
||||||
1 0.8731730000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.3839810000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.4007558587E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3550092081E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.7891650000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.2699620000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.9235011000E-01 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.5810631407E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
CHLORINE
|
|
||||||
S 10
|
|
||||||
1 0.2626549464E+06 0.9469817934E-04
|
|
||||||
2 0.4136487126E+05 0.7230181428E-03
|
|
||||||
3 0.9092113079E+04 0.4010204819E-02
|
|
||||||
4 0.2531625587E+04 0.1661299847E-01
|
|
||||||
5 0.8291555470E+03 0.5610721737E-01
|
|
||||||
6 0.3023237690E+03 0.1547571003E+00
|
|
||||||
7 0.1179546820E+03 0.3256609654E+00
|
|
||||||
8 0.4789520800E+02 0.4078336463E+00
|
|
||||||
9 0.1984551300E+02 0.1767320009E+00
|
|
||||||
10 0.8264736000E+01 0.8340709857E-02
|
|
||||||
S 8
|
|
||||||
1 0.8291555470E+03 -0.4791175455E-03
|
|
||||||
2 0.3023237690E+03 -0.3832727517E-02
|
|
||||||
3 0.1179546820E+03 -0.2330165516E-01
|
|
||||||
4 0.4789520800E+02 -0.8243668432E-01
|
|
||||||
5 0.1984551300E+02 -0.6938927222E-01
|
|
||||||
6 0.8264736000E+01 0.3342967948E+00
|
|
||||||
7 0.3409966000E+01 0.6404402164E+00
|
|
||||||
8 0.1370094000E+01 0.1617931122E+00
|
|
||||||
S 6
|
|
||||||
1 0.1984551300E+02 0.3430895643E-03
|
|
||||||
2 0.8264736000E+01 -0.8393838675E-02
|
|
||||||
3 0.3409966000E+01 -0.1660778734E+00
|
|
||||||
4 0.1370094000E+01 -0.6533926298E-01
|
|
||||||
5 0.5235190000E+00 0.6731960913E+00
|
|
||||||
6 0.1839030000E+00 0.4881561023E+00
|
|
||||||
S 1
|
|
||||||
1 0.9818890000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.1798350000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.5591472248E-01 0.1000000000E+01
|
|
||||||
P 8
|
|
||||||
1 0.1008265931E+04 0.1148883642E-02
|
|
||||||
2 0.2418859760E+03 0.9636948148E-02
|
|
||||||
3 0.7656584300E+02 0.4831526434E-01
|
|
||||||
4 0.2862304100E+02 0.1578096198E+00
|
|
||||||
5 0.1168512900E+02 0.3325356636E+00
|
|
||||||
6 0.4938166000E+01 0.4256516030E+00
|
|
||||||
7 0.2083386000E+01 0.2159067242E+00
|
|
||||||
8 0.8544110000E+00 0.1613710801E-01
|
|
||||||
P 7
|
|
||||||
1 0.2862304100E+02 -0.1654777361E-02
|
|
||||||
2 0.1168512900E+02 -0.5541584090E-02
|
|
||||||
3 0.4938166000E+01 -0.1816572884E-01
|
|
||||||
4 0.2083386000E+01 0.3517217425E-01
|
|
||||||
5 0.8544110000E+00 0.3217839172E+00
|
|
||||||
6 0.3322960000E+00 0.5169492920E+00
|
|
||||||
7 0.1188900000E+00 0.2783093123E+00
|
|
||||||
P 1
|
|
||||||
1 0.1146462000E+01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.5018840000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.5091067256E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.4374047397E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.9770110000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3281510000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1102168000E+00 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.7268856502E+00 0.1000000000E+01
|
|
||||||
|
|
||||||
ARGON
|
|
||||||
S 10
|
|
||||||
1 0.2990256150E+06 0.9299436871E-04
|
|
||||||
2 0.4713052108E+05 0.7087545274E-03
|
|
||||||
3 0.1037643520E+05 0.3922540292E-02
|
|
||||||
4 0.2892592488E+04 0.1624301119E-01
|
|
||||||
5 0.9476686840E+03 0.5494072409E-01
|
|
||||||
6 0.3454531910E+03 0.1521624625E+00
|
|
||||||
7 0.1347766830E+03 0.3221453332E+00
|
|
||||||
8 0.5478467300E+02 0.4085599424E+00
|
|
||||||
9 0.2276903100E+02 0.1824207417E+00
|
|
||||||
10 0.9534331000E+01 0.9487274371E-02
|
|
||||||
S 8
|
|
||||||
1 0.3454531910E+03 -0.3650076520E-02
|
|
||||||
2 0.1347766830E+03 -0.2138587203E-01
|
|
||||||
3 0.5478467300E+02 -0.8115985893E-01
|
|
||||||
4 0.2276903100E+02 -0.7278544777E-01
|
|
||||||
5 0.9534331000E+01 0.3303352598E+00
|
|
||||||
6 0.3964716000E+01 0.6423879719E+00
|
|
||||||
7 0.1607766000E+01 0.1687943136E+00
|
|
||||||
8 0.6196300000E+00 -0.6121021884E-02
|
|
||||||
S 7
|
|
||||||
1 0.5478467300E+02 0.1728403546E-02
|
|
||||||
2 0.2276903100E+02 0.7194724128E-03
|
|
||||||
3 0.9534331000E+01 -0.1326766098E-01
|
|
||||||
4 0.3964716000E+01 -0.1871364295E+00
|
|
||||||
5 0.1607766000E+01 -0.5515554141E-01
|
|
||||||
6 0.6196300000E+00 0.6829078411E+00
|
|
||||||
7 0.2186490000E+00 0.4799972716E+00
|
|
||||||
S 1
|
|
||||||
1 0.1304016000E+01 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.2342860000E+00 0.1000000000E+01
|
|
||||||
S 1
|
|
||||||
1 0.7715473000E-01 0.1000000000E+01
|
|
||||||
P 8
|
|
||||||
1 0.1148224808E+04 0.1148223862E-02
|
|
||||||
2 0.2756092380E+03 0.9647493895E-02
|
|
||||||
3 0.8726087500E+02 0.4864166650E-01
|
|
||||||
4 0.3265458500E+02 0.1592381934E+00
|
|
||||||
5 0.1336326600E+02 0.3364577611E+00
|
|
||||||
6 0.5670084000E+01 0.4266445575E+00
|
|
||||||
7 0.2405322000E+01 0.2079075353E+00
|
|
||||||
8 0.9929110000E+00 0.1433101806E-01
|
|
||||||
P 8
|
|
||||||
1 0.8726087500E+02 -0.1269993554E-03
|
|
||||||
2 0.3265458500E+02 -0.2059609879E-02
|
|
||||||
3 0.1336326600E+02 -0.6889434796E-02
|
|
||||||
4 0.5670084000E+01 -0.2079461888E-01
|
|
||||||
5 0.2405322000E+01 0.4693289098E-01
|
|
||||||
6 0.9929110000E+00 0.3428148752E+00
|
|
||||||
7 0.3888750000E+00 0.5067090368E+00
|
|
||||||
8 0.1400750000E+00 0.2593551961E+00
|
|
||||||
P 1
|
|
||||||
1 0.1541579000E+01 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.6945560000E+00 0.1000000000E+01
|
|
||||||
P 1
|
|
||||||
1 0.5045581600E-01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3622871340E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1196375000E+01 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.3950770000E+00 0.1000000000E+01
|
|
||||||
D 1
|
|
||||||
1 0.1304650000E+00 0.1000000000E+01
|
|
||||||
F 1
|
|
||||||
1 0.9100606152E+00 0.1000000000E+01
|
|
||||||
$END
|
|
File diff suppressed because it is too large
Load Diff
1283
data/basis/4zapa-nr
1283
data/basis/4zapa-nr
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
1625
data/basis/5zapa-nr
1625
data/basis/5zapa-nr
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
2000
data/basis/6zapa-nr
2000
data/basis/6zapa-nr
File diff suppressed because it is too large
Load Diff
2479
data/basis/7zapa-nr
2479
data/basis/7zapa-nr
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1,195 +1,519 @@
|
|||||||
! Obtained from
|
HYDROGEN
|
||||||
! https://pseudopotentiallibrary.org
|
S 8
|
||||||
|
1 23.843185 0.00411490
|
||||||
|
2 10.212443 0.01046440
|
||||||
|
3 4.374164 0.02801110
|
||||||
|
4 1.873529 0.07588620
|
||||||
|
5 0.802465 0.18210620
|
||||||
|
6 0.343709 0.34852140
|
||||||
|
7 0.147217 0.37823130
|
||||||
|
8 0.063055 0.11642410
|
||||||
|
S 1
|
||||||
|
1 0.040680 1.00000000
|
||||||
|
S 1
|
||||||
|
1 0.139013 1.00000000
|
||||||
|
P 1
|
||||||
|
1 0.166430 1.00000000
|
||||||
|
P 1
|
||||||
|
1 0.740212 1.00000000
|
||||||
|
|
||||||
$DATA
|
SODIUM
|
||||||
|
S 12
|
||||||
|
1 50.364926 -0.00144900
|
||||||
|
2 24.480199 -0.00059000
|
||||||
|
3 11.898760 -0.11881800
|
||||||
|
4 5.783470 -0.01085600
|
||||||
|
5 2.811093 0.25078300
|
||||||
|
6 1.366350 0.44727600
|
||||||
|
7 0.664123 0.34725400
|
||||||
|
8 0.322801 0.08065200
|
||||||
|
9 0.156900 0.00120800
|
||||||
|
10 0.076262 0.00040900
|
||||||
|
11 0.037068 0.00011200
|
||||||
|
12 0.018017 0.00007200
|
||||||
|
S 12
|
||||||
|
1 50.364926 0.00021200
|
||||||
|
2 24.480199 0.00037900
|
||||||
|
3 11.898760 0.01958200
|
||||||
|
4 5.783470 0.00062300
|
||||||
|
5 2.811093 -0.04578100
|
||||||
|
6 1.366350 -0.08872800
|
||||||
|
7 0.664123 -0.11295200
|
||||||
|
8 0.322801 -0.10839600
|
||||||
|
9 0.156900 0.00990100
|
||||||
|
10 0.076262 0.35541800
|
||||||
|
11 0.037068 0.56145100
|
||||||
|
12 0.018017 0.19899800
|
||||||
|
S 1
|
||||||
|
1 0.073591 1.00000000
|
||||||
|
S 1
|
||||||
|
1 0.036796 1.00000000
|
||||||
|
P 12
|
||||||
|
1 77.769943 0.00005400
|
||||||
|
2 42.060816 -0.00001600
|
||||||
|
3 22.748020 0.01257100
|
||||||
|
4 12.302957 0.07960100
|
||||||
|
5 6.653887 0.14044200
|
||||||
|
6 3.598664 0.21214100
|
||||||
|
7 1.946289 0.26179900
|
||||||
|
8 1.052624 0.25582000
|
||||||
|
9 0.569297 0.18035900
|
||||||
|
10 0.307897 0.07216500
|
||||||
|
11 0.166522 0.01066300
|
||||||
|
12 0.090061 0.00153800
|
||||||
|
P 12
|
||||||
|
1 77.769943 -0.00065600
|
||||||
|
2 42.060816 0.00313700
|
||||||
|
3 22.748020 -0.01100400
|
||||||
|
4 12.302957 0.00937600
|
||||||
|
5 6.653887 -0.06647900
|
||||||
|
6 3.598664 0.05895900
|
||||||
|
7 1.946289 -0.22105000
|
||||||
|
8 1.052624 0.30349100
|
||||||
|
9 0.569297 -0.67170500
|
||||||
|
10 0.307897 1.06436000
|
||||||
|
11 0.166522 -1.53048900
|
||||||
|
12 0.090061 1.84316700
|
||||||
|
P 1
|
||||||
|
1 0.063647 1.00000000
|
||||||
|
P 1
|
||||||
|
1 0.031823 1.00000000
|
||||||
|
D 1
|
||||||
|
1 0.093145 1.00000000
|
||||||
|
D 1
|
||||||
|
1 0.046573 1.00000000
|
||||||
|
|
||||||
POTASSIUM
|
MAGNESIUM
|
||||||
S 13
|
S 12
|
||||||
1 33.190598 0.00093460
|
1 63.931893 -0.00079400
|
||||||
2 17.266513 -0.01746080
|
2 31.602596 0.00747900
|
||||||
3 8.982438 0.15299840
|
3 15.621687 -0.13624600
|
||||||
4 4.672871 -0.34050680
|
4 7.722059 -0.03203300
|
||||||
5 2.430935 -0.22863440
|
5 3.817142 0.21682300
|
||||||
6 1.264628 0.22672980
|
6 1.886877 0.45136400
|
||||||
7 0.657889 0.54910420
|
7 0.932714 0.37759900
|
||||||
8 0.342249 0.42310450
|
8 0.461056 0.09431900
|
||||||
9 0.178046 0.09104080
|
9 0.227908 0.00170300
|
||||||
10 0.092623 0.00345520
|
10 0.112659 0.00048500
|
||||||
11 0.048185 -0.00028370
|
11 0.055689 -0.00015100
|
||||||
12 0.025067 0.00055460
|
12 0.027528 0.00003100
|
||||||
13 0.013040 0.00000310
|
S 12
|
||||||
S 13
|
1 63.931893 0.00010600
|
||||||
1 33.190598 -0.00013550
|
2 31.602596 -0.00108600
|
||||||
2 17.266513 0.00327580
|
3 15.621687 0.02867600
|
||||||
3 8.982438 -0.03127550
|
4 7.722059 0.00578100
|
||||||
4 4.672871 0.07304500
|
5 3.817142 -0.05065300
|
||||||
5 2.430935 0.04905170
|
6 1.886877 -0.11687700
|
||||||
6 1.264628 -0.05320270
|
7 0.932714 -0.16512100
|
||||||
7 0.657889 -0.13678160
|
8 0.461056 -0.11801600
|
||||||
8 0.342249 -0.16629980
|
9 0.227908 0.10836500
|
||||||
9 0.178046 -0.15469740
|
10 0.112659 0.41475500
|
||||||
10 0.092623 0.00178980
|
11 0.055689 0.47763300
|
||||||
11 0.048185 0.40887000
|
12 0.027528 0.17347600
|
||||||
12 0.025067 0.56715150
|
S 1
|
||||||
13 0.013040 0.18420760
|
1 0.041150 1.00000000
|
||||||
|
S 1
|
||||||
|
1 0.020575 1.00000000
|
||||||
P 12
|
P 12
|
||||||
1 25.955983 0.00005310
|
1 28.231094 0.01131700
|
||||||
2 12.863527 0.00359740
|
2 14.891993 0.08703900
|
||||||
3 6.375036 -0.04058580
|
3 7.855575 0.16268300
|
||||||
4 3.159405 -0.04220760
|
4 4.143841 0.24138600
|
||||||
5 1.565770 0.20965770
|
5 2.185889 0.29006400
|
||||||
6 0.775980 0.39509450
|
6 1.153064 0.25299100
|
||||||
7 0.384568 0.37504360
|
7 0.608245 0.13309700
|
||||||
8 0.190588 0.15682480
|
8 0.320851 0.02894100
|
||||||
9 0.094453 0.01966940
|
9 0.169250 0.00320900
|
||||||
10 0.046810 0.00125380
|
10 0.089280 0.00026800
|
||||||
11 0.023199 0.00029050
|
11 0.047095 0.00025700
|
||||||
12 0.011497 -0.00000980
|
12 0.024843 -0.00003700
|
||||||
P 12
|
P 12
|
||||||
1 25.955983 -0.00001130
|
1 28.231094 -0.00182200
|
||||||
2 12.863527 -0.00050130
|
2 14.891993 -0.01360300
|
||||||
3 6.375036 0.00601080
|
3 7.855575 -0.02570000
|
||||||
4 3.159405 0.00570550
|
4 4.143841 -0.03907600
|
||||||
5 1.565770 -0.03288980
|
5 2.185889 -0.04877900
|
||||||
6 0.775980 -0.05912520
|
6 1.153064 -0.04599000
|
||||||
7 0.384568 -0.06798030
|
7 0.608245 -0.03165800
|
||||||
8 0.190588 -0.04852530
|
8 0.320851 0.04917800
|
||||||
9 0.094453 0.02182800
|
9 0.169250 0.18690900
|
||||||
10 0.046810 0.27827650
|
10 0.089280 0.37939600
|
||||||
11 0.023199 0.48640440
|
11 0.047095 0.33543100
|
||||||
12 0.011497 0.31832720
|
12 0.024843 0.18405800
|
||||||
D 11
|
|
||||||
1 25.002828 0.00002860
|
|
||||||
2 10.959775 -0.00030190
|
|
||||||
3 4.804124 0.00482980
|
|
||||||
4 2.105846 0.01402200
|
|
||||||
5 0.923080 0.02589140
|
|
||||||
6 0.404624 0.03605440
|
|
||||||
7 0.177364 0.04862730
|
|
||||||
8 0.077746 0.10242950
|
|
||||||
9 0.034079 0.28114010
|
|
||||||
10 0.014938 0.51238900
|
|
||||||
11 0.006548 0.25265610
|
|
||||||
S 1
|
|
||||||
1 0.910504 1.00000000
|
|
||||||
S 1
|
|
||||||
1 0.538624 1.00000000
|
|
||||||
S 1
|
|
||||||
1 0.051786 1.00000000
|
|
||||||
S 1
|
|
||||||
1 0.019252 1.00000000
|
|
||||||
S 1
|
|
||||||
1 0.009626 1.00000000
|
|
||||||
P 1
|
P 1
|
||||||
1 0.479550 1.00000000
|
1 0.038365 1.00000000
|
||||||
P 1
|
P 1
|
||||||
1 0.234482 1.00000000
|
1 0.019183 1.00000000
|
||||||
P 1
|
|
||||||
1 0.027763 1.00000000
|
|
||||||
P 1
|
|
||||||
1 0.012100 1.00000000
|
|
||||||
P 1
|
|
||||||
1 0.006050 1.00000000
|
|
||||||
D 1
|
D 1
|
||||||
1 1.034207 1.00000000
|
1 0.196017 1.00000000
|
||||||
D 1
|
D 1
|
||||||
1 0.013386 1.00000000
|
1 0.098008 1.00000000
|
||||||
D 1
|
|
||||||
1 0.006693 1.00000000
|
|
||||||
|
|
||||||
CALCIUM
|
ALUMINUM
|
||||||
S 13
|
S 12
|
||||||
1 38.909972 0.00094450
|
1 78.990577 -0.00048100
|
||||||
2 20.573489 -0.01770900
|
2 39.484884 0.01309500
|
||||||
3 10.878148 0.14349340
|
3 19.737241 -0.14615300
|
||||||
4 5.751777 -0.28035140
|
4 9.866021 -0.04520600
|
||||||
5 3.041228 -0.28847700
|
5 4.931711 0.19070800
|
||||||
6 1.608037 0.17248640
|
6 2.465206 0.45320700
|
||||||
7 0.850243 0.55290080
|
7 1.232278 0.39882400
|
||||||
8 0.449563 0.46769880
|
8 0.615977 0.10364800
|
||||||
9 0.237704 0.09929150
|
9 0.307907 0.00224700
|
||||||
10 0.125685 0.00665130
|
10 0.153913 0.00079000
|
||||||
11 0.066456 -0.00192570
|
11 0.076936 -0.00014000
|
||||||
12 0.035138 0.00096120
|
12 0.038458 0.00006400
|
||||||
13 0.018579 -0.00024390
|
S 12
|
||||||
S 13
|
1 78.990577 0.00002400
|
||||||
1 38.909972 -0.00018310
|
2 39.484884 -0.00262700
|
||||||
2 20.573489 0.00425520
|
3 19.737241 0.03694800
|
||||||
3 10.878148 -0.03727720
|
4 9.866021 0.01070500
|
||||||
4 5.751777 0.07704740
|
5 4.931711 -0.05334200
|
||||||
5 3.041228 0.07822310
|
6 2.465206 -0.14418800
|
||||||
6 1.608037 -0.05175260
|
7 1.232278 -0.21396900
|
||||||
7 0.850243 -0.17462310
|
8 0.615977 -0.12558500
|
||||||
8 0.449563 -0.25326320
|
9 0.307907 0.19397000
|
||||||
9 0.237704 -0.16061050
|
10 0.153913 0.48467400
|
||||||
10 0.125685 0.12654760
|
11 0.076936 0.41941400
|
||||||
11 0.066456 0.46487670
|
12 0.038458 0.11043000
|
||||||
12 0.035138 0.47840060
|
S 1
|
||||||
13 0.018579 0.15642960
|
1 0.062950 1.00000000
|
||||||
|
S 1
|
||||||
|
1 0.030399 1.00000000
|
||||||
P 12
|
P 12
|
||||||
1 31.519451 -0.00013110
|
1 33.993368 0.01190800
|
||||||
2 15.831494 0.00581110
|
2 17.617051 0.09748500
|
||||||
3 7.951795 -0.04461000
|
3 9.130030 0.18047400
|
||||||
4 3.994003 -0.04239180
|
4 4.731635 0.26552200
|
||||||
5 2.006096 0.18028850
|
5 2.452168 0.30797700
|
||||||
6 1.007616 0.40747440
|
6 1.270835 0.23506100
|
||||||
7 0.506102 0.38646720
|
7 0.658610 0.08963100
|
||||||
8 0.254203 0.15452190
|
8 0.341324 0.01108300
|
||||||
9 0.127681 0.01706770
|
9 0.176891 0.00157700
|
||||||
10 0.064131 0.00315970
|
10 0.091674 0.00000700
|
||||||
11 0.032211 -0.00022470
|
11 0.047510 0.00021500
|
||||||
12 0.016179 0.00016830
|
12 0.024622 -0.00002200
|
||||||
P 12
|
P 12
|
||||||
1 31.519451 0.00002060
|
1 33.993368 -0.00218300
|
||||||
2 15.831494 -0.00124550
|
2 17.617051 -0.01736200
|
||||||
3 7.951795 0.01011140
|
3 9.130030 -0.03229200
|
||||||
4 3.994003 0.00894270
|
4 4.731635 -0.04981000
|
||||||
5 2.006096 -0.04458680
|
5 2.452168 -0.05992600
|
||||||
6 1.007616 -0.09627520
|
6 1.270835 -0.05255300
|
||||||
7 0.506102 -0.11300730
|
7 0.658610 0.00198900
|
||||||
8 0.254203 -0.06533320
|
8 0.341324 0.13005200
|
||||||
9 0.127681 0.14680910
|
9 0.176891 0.28008900
|
||||||
10 0.064131 0.44119800
|
10 0.091674 0.37433900
|
||||||
11 0.032211 0.42763180
|
11 0.047510 0.27285700
|
||||||
12 0.016179 0.12519670
|
12 0.024622 0.08514500
|
||||||
D 11
|
|
||||||
1 28.997930 0.00227830
|
|
||||||
2 13.712713 0.01197270
|
|
||||||
3 6.484549 0.02273230
|
|
||||||
4 3.066452 0.06997740
|
|
||||||
5 1.450082 0.12588700
|
|
||||||
6 0.685723 0.17597110
|
|
||||||
7 0.324269 0.20962750
|
|
||||||
8 0.153342 0.25661550
|
|
||||||
9 0.072513 0.28874140
|
|
||||||
10 0.034291 0.22477940
|
|
||||||
11 0.016216 0.08294810
|
|
||||||
S 1
|
|
||||||
1 1.383790 1.00000000
|
|
||||||
S 1
|
|
||||||
1 0.701508 1.00000000
|
|
||||||
S 1
|
|
||||||
1 0.066369 1.00000000
|
|
||||||
S 1
|
|
||||||
1 0.026432 1.00000000
|
|
||||||
S 1
|
|
||||||
1 0.006700 1.00000000
|
|
||||||
P 1
|
P 1
|
||||||
1 0.563426 1.00000000
|
1 0.053015 1.00000000
|
||||||
P 1
|
P 1
|
||||||
1 0.261483 1.00000000
|
1 0.014456 1.00000000
|
||||||
P 1
|
|
||||||
1 0.076223 1.00000000
|
|
||||||
P 1
|
|
||||||
1 0.027633 1.00000000
|
|
||||||
P 1
|
|
||||||
1 0.005400 1.00000000
|
|
||||||
D 1
|
D 1
|
||||||
1 1.493098 1.00000000
|
1 0.189387 1.00000000
|
||||||
D 1
|
D 1
|
||||||
1 0.050522 1.00000000
|
1 0.053602 1.00000000
|
||||||
|
|
||||||
|
SILICON
|
||||||
|
S 12
|
||||||
|
1 96.651837 -0.00044000
|
||||||
|
2 48.652547 0.01867100
|
||||||
|
3 24.490692 -0.15435300
|
||||||
|
4 12.328111 -0.05773800
|
||||||
|
5 6.205717 0.16808700
|
||||||
|
6 3.123831 0.45342800
|
||||||
|
7 1.572472 0.41767500
|
||||||
|
8 0.791550 0.11190100
|
||||||
|
9 0.398450 0.00333700
|
||||||
|
10 0.200572 0.00099500
|
||||||
|
11 0.100964 -0.00003800
|
||||||
|
12 0.050823 0.00006900
|
||||||
|
S 12
|
||||||
|
1 96.651837 -0.00000400
|
||||||
|
2 48.652547 -0.00442100
|
||||||
|
3 24.490692 0.04336200
|
||||||
|
4 12.328111 0.01585300
|
||||||
|
5 6.205717 -0.05170600
|
||||||
|
6 3.123831 -0.16289500
|
||||||
|
7 1.572472 -0.25021800
|
||||||
|
8 0.791550 -0.12421600
|
||||||
|
9 0.398450 0.24632500
|
||||||
|
10 0.200572 0.50589900
|
||||||
|
11 0.100964 0.38631400
|
||||||
|
12 0.050823 0.08770100
|
||||||
|
S 1
|
||||||
|
1 0.086279 1.00000000
|
||||||
|
S 1
|
||||||
|
1 0.052598 1.00000000
|
||||||
|
P 12
|
||||||
|
1 40.315996 0.01293800
|
||||||
|
2 21.171265 0.09812900
|
||||||
|
3 11.117733 0.17932400
|
||||||
|
4 5.838290 0.26388600
|
||||||
|
5 3.065879 0.30927200
|
||||||
|
6 1.609995 0.23274800
|
||||||
|
7 0.845462 0.08590000
|
||||||
|
8 0.443980 0.01026000
|
||||||
|
9 0.233149 0.00156000
|
||||||
|
10 0.122434 -0.00000300
|
||||||
|
11 0.064294 0.00023200
|
||||||
|
12 0.033763 -0.00002300
|
||||||
|
P 12
|
||||||
|
1 40.315996 0.00283300
|
||||||
|
2 21.171265 0.02086900
|
||||||
|
3 11.117733 0.03823600
|
||||||
|
4 5.838290 0.05967900
|
||||||
|
5 3.065879 0.07277600
|
||||||
|
6 1.609995 0.06112900
|
||||||
|
7 0.845462 -0.01677600
|
||||||
|
8 0.443980 -0.17225900
|
||||||
|
9 0.233149 -0.32119600
|
||||||
|
10 0.122434 -0.36282800
|
||||||
|
11 0.064294 -0.22078900
|
||||||
|
12 0.033763 -0.05515200
|
||||||
|
P 1
|
||||||
|
1 0.079370 1.00000000
|
||||||
|
P 1
|
||||||
|
1 0.025699 1.00000000
|
||||||
D 1
|
D 1
|
||||||
1 0.008800 1.00000000
|
1 0.274454 1.00000000
|
||||||
|
D 1
|
||||||
|
1 0.082112 1.00000000
|
||||||
|
|
||||||
|
PHOSPHORUS
|
||||||
|
S 12
|
||||||
|
1 269.443884 0.00005500
|
||||||
|
2 127.601401 -0.00062400
|
||||||
|
3 60.428603 0.01940000
|
||||||
|
4 28.617367 -0.16550900
|
||||||
|
5 13.552418 -0.05426500
|
||||||
|
6 6.418062 0.25444000
|
||||||
|
7 3.039422 0.54966100
|
||||||
|
8 1.439389 0.32228500
|
||||||
|
9 0.681656 0.02663200
|
||||||
|
10 0.322814 0.00420300
|
||||||
|
11 0.152876 -0.00123300
|
||||||
|
12 0.072398 0.00049700
|
||||||
|
S 12
|
||||||
|
1 269.443884 0.00001800
|
||||||
|
2 127.601401 -0.00002600
|
||||||
|
3 60.428603 -0.00493300
|
||||||
|
4 28.617367 0.05012000
|
||||||
|
5 13.552418 0.01580100
|
||||||
|
6 6.418062 -0.08446300
|
||||||
|
7 3.039422 -0.24674200
|
||||||
|
8 1.439389 -0.27632600
|
||||||
|
9 0.681656 0.10027400
|
||||||
|
10 0.322814 0.51720100
|
||||||
|
11 0.152876 0.47975800
|
||||||
|
12 0.072398 0.12409900
|
||||||
|
S 1
|
||||||
|
1 0.111116 1.00000000
|
||||||
|
S 1
|
||||||
|
1 0.070425 1.00000000
|
||||||
|
P 12
|
||||||
|
1 48.154282 0.01288400
|
||||||
|
2 25.406431 0.09709500
|
||||||
|
3 13.404555 0.17821500
|
||||||
|
4 7.072308 0.26596400
|
||||||
|
5 3.731384 0.31293300
|
||||||
|
6 1.968696 0.23068600
|
||||||
|
7 1.038693 0.08048900
|
||||||
|
8 0.548020 0.00908500
|
||||||
|
9 0.289138 0.00124800
|
||||||
|
10 0.152550 -0.00006600
|
||||||
|
11 0.080486 0.00012900
|
||||||
|
12 0.042465 -0.00002900
|
||||||
|
P 12
|
||||||
|
1 48.154282 -0.00315200
|
||||||
|
2 25.406431 -0.02300600
|
||||||
|
3 13.404555 -0.04239800
|
||||||
|
4 7.072308 -0.06747700
|
||||||
|
5 3.731384 -0.08295200
|
||||||
|
6 1.968696 -0.06602600
|
||||||
|
7 1.038693 0.03446800
|
||||||
|
8 0.548020 0.20901800
|
||||||
|
9 0.289138 0.34717900
|
||||||
|
10 0.152550 0.34480600
|
||||||
|
11 0.080486 0.18173100
|
||||||
|
12 0.042465 0.03664900
|
||||||
|
P 1
|
||||||
|
1 0.110006 1.00000000
|
||||||
|
P 1
|
||||||
|
1 0.032651 1.00000000
|
||||||
|
D 1
|
||||||
|
1 0.373518 1.00000000
|
||||||
|
D 1
|
||||||
|
1 0.111363 1.00000000
|
||||||
|
|
||||||
|
SULFUR
|
||||||
|
S 12
|
||||||
|
1 306.317903 0.00006400
|
||||||
|
2 146.602801 -0.00078500
|
||||||
|
3 70.163647 0.02247100
|
||||||
|
4 33.580104 -0.16987100
|
||||||
|
5 16.071334 -0.06189700
|
||||||
|
6 7.691691 0.24003900
|
||||||
|
7 3.681219 0.55164900
|
||||||
|
8 1.761820 0.33438600
|
||||||
|
9 0.843202 0.03132300
|
||||||
|
10 0.403554 0.00443600
|
||||||
|
11 0.193140 -0.00101500
|
||||||
|
12 0.092436 0.00050700
|
||||||
|
S 12
|
||||||
|
1 306.317903 0.00002100
|
||||||
|
2 146.602801 -0.00000400
|
||||||
|
3 70.163647 -0.00611900
|
||||||
|
4 33.580104 0.05447100
|
||||||
|
5 16.071334 0.01934400
|
||||||
|
6 7.691691 -0.08383900
|
||||||
|
7 3.681219 -0.26532200
|
||||||
|
8 1.761820 -0.29306500
|
||||||
|
9 0.843202 0.11373000
|
||||||
|
10 0.403554 0.52928200
|
||||||
|
11 0.193140 0.46625400
|
||||||
|
12 0.092436 0.12580000
|
||||||
|
S 1
|
||||||
|
1 0.138193 1.00000000
|
||||||
|
S 1
|
||||||
|
1 0.091639 1.00000000
|
||||||
|
P 12
|
||||||
|
1 55.148271 0.01344700
|
||||||
|
2 29.056588 0.10167000
|
||||||
|
3 15.309371 0.18519200
|
||||||
|
4 8.066220 0.27583600
|
||||||
|
5 4.249940 0.31707300
|
||||||
|
6 2.239213 0.21706600
|
||||||
|
7 1.179799 0.06576500
|
||||||
|
8 0.621614 0.00651700
|
||||||
|
9 0.327517 0.00111100
|
||||||
|
10 0.172562 0.00022200
|
||||||
|
11 0.090920 0.00018100
|
||||||
|
12 0.047904 0.00000800
|
||||||
|
P 12
|
||||||
|
1 55.148271 0.00354200
|
||||||
|
2 29.056588 0.02579700
|
||||||
|
3 15.309371 0.04726000
|
||||||
|
4 8.066220 0.07559400
|
||||||
|
5 4.249940 0.09198000
|
||||||
|
6 2.239213 0.06206700
|
||||||
|
7 1.179799 -0.07125300
|
||||||
|
8 0.621614 -0.25020600
|
||||||
|
9 0.327517 -0.34929500
|
||||||
|
10 0.172562 -0.31270000
|
||||||
|
11 0.090920 -0.15589800
|
||||||
|
12 0.047904 -0.03041800
|
||||||
|
P 1
|
||||||
|
1 0.132347 1.00000000
|
||||||
|
P 1
|
||||||
|
1 0.043576 1.00000000
|
||||||
|
D 1
|
||||||
|
1 0.480399 1.00000000
|
||||||
|
D 1
|
||||||
|
1 0.145431 1.00000000
|
||||||
|
|
||||||
|
CHLORINE
|
||||||
|
S 10
|
||||||
|
1 15.583847 0.002501
|
||||||
|
2 8.858485 -0.010046
|
||||||
|
3 5.035519 0.085810
|
||||||
|
4 2.862391 -0.290136
|
||||||
|
5 1.627098 -0.140314
|
||||||
|
6 0.924908 0.146839
|
||||||
|
7 0.525755 0.392484
|
||||||
|
8 0.298860 0.425061
|
||||||
|
9 0.169884 0.227195
|
||||||
|
10 0.096569 0.059828
|
||||||
|
S 1
|
||||||
|
1 0.648040 1.000000
|
||||||
|
S 1
|
||||||
|
1 0.151979 1.000000
|
||||||
|
P 10
|
||||||
|
1 7.682894 -0.004609
|
||||||
|
2 4.507558 -0.001798
|
||||||
|
3 2.644587 -0.068614
|
||||||
|
4 1.551581 0.062352
|
||||||
|
5 0.910313 0.166337
|
||||||
|
6 0.534081 0.282292
|
||||||
|
7 0.313346 0.275967
|
||||||
|
8 0.183840 0.241328
|
||||||
|
9 0.107859 0.110223
|
||||||
|
10 0.063281 0.040289
|
||||||
|
P 1
|
||||||
|
1 0.633351 1.000000
|
||||||
|
P 1
|
||||||
|
1 0.405005 1.000000
|
||||||
|
D 1
|
||||||
|
1 0.633222 1.000000
|
||||||
|
D 1
|
||||||
|
1 0.211734 1.000000
|
||||||
|
|
||||||
|
ARGON
|
||||||
|
S 12
|
||||||
|
1 400.805381 0.00009200
|
||||||
|
2 194.251428 -0.00125400
|
||||||
|
3 94.144487 0.02887900
|
||||||
|
4 45.627384 -0.17710600
|
||||||
|
5 22.113437 -0.07716500
|
||||||
|
6 10.717338 0.21018700
|
||||||
|
7 5.194187 0.55436900
|
||||||
|
8 2.517377 0.35907000
|
||||||
|
9 1.220054 0.04076900
|
||||||
|
10 0.591302 0.00508700
|
||||||
|
11 0.286576 -0.00064400
|
||||||
|
12 0.138890 0.00053300
|
||||||
|
S 12
|
||||||
|
1 400.805381 0.00001900
|
||||||
|
2 194.251428 0.00011400
|
||||||
|
3 94.144487 -0.00869300
|
||||||
|
4 45.627384 0.06117500
|
||||||
|
5 22.113437 0.02679200
|
||||||
|
6 10.717338 -0.07778000
|
||||||
|
7 5.194187 -0.29074700
|
||||||
|
8 2.517377 -0.32003600
|
||||||
|
9 1.220054 0.12393300
|
||||||
|
10 0.591302 0.53916300
|
||||||
|
11 0.286576 0.45626000
|
||||||
|
12 0.138890 0.13189200
|
||||||
|
S 1
|
||||||
|
1 0.200844 1.00000000
|
||||||
|
S 1
|
||||||
|
1 0.100422 1.00000000
|
||||||
|
P 12
|
||||||
|
1 71.845693 0.01423900
|
||||||
|
2 38.318786 0.10317800
|
||||||
|
3 20.437263 0.18518400
|
||||||
|
4 10.900182 0.27635700
|
||||||
|
5 5.813595 0.31813000
|
||||||
|
6 3.100671 0.21149400
|
||||||
|
7 1.653738 0.06192600
|
||||||
|
8 0.882019 0.00582100
|
||||||
|
9 0.470423 0.00083800
|
||||||
|
10 0.250899 -0.00004700
|
||||||
|
11 0.133817 0.00007700
|
||||||
|
12 0.071371 -0.00001800
|
||||||
|
P 12
|
||||||
|
1 71.845693 0.00414500
|
||||||
|
2 38.318786 0.02880000
|
||||||
|
3 20.437263 0.05191600
|
||||||
|
4 10.900182 0.08435600
|
||||||
|
5 5.813595 0.10330300
|
||||||
|
6 3.100671 0.05976300
|
||||||
|
7 1.653738 -0.09852400
|
||||||
|
8 0.882019 -0.27287100
|
||||||
|
9 0.470423 -0.34211200
|
||||||
|
10 0.250899 -0.28931700
|
||||||
|
11 0.133817 -0.14332900
|
||||||
|
12 0.071371 -0.03249500
|
||||||
|
P 1
|
||||||
|
1 0.205249 1.00000000
|
||||||
|
P 1
|
||||||
|
1 0.102624 1.00000000
|
||||||
|
D 1
|
||||||
|
1 0.745011 1.00000000
|
||||||
|
D 1
|
||||||
|
1 0.372505 1.00000000
|
||||||
|
|
||||||
SCANDIUM
|
SCANDIUM
|
||||||
S 13
|
S 13
|
||||||
@ -316,20 +640,6 @@ F 1
|
|||||||
1 0.083742 1.00000000
|
1 0.083742 1.00000000
|
||||||
F 1
|
F 1
|
||||||
1 0.280673 1.00000000
|
1 0.280673 1.00000000
|
||||||
S 1
|
|
||||||
1 0.531583 1.00000000
|
|
||||||
S 1
|
|
||||||
1 2.006315 1.00000000
|
|
||||||
P 1
|
|
||||||
1 0.608728 1.00000000
|
|
||||||
P 1
|
|
||||||
1 2.759507 1.00000000
|
|
||||||
D 1
|
|
||||||
1 1.412796 1.00000000
|
|
||||||
D 1
|
|
||||||
1 4.010741 1.00000000
|
|
||||||
F 1
|
|
||||||
1 1.670187 1.00000000
|
|
||||||
|
|
||||||
TITANIUM
|
TITANIUM
|
||||||
S 13
|
S 13
|
||||||
@ -456,20 +766,6 @@ F 1
|
|||||||
1 0.146931 1.00000000
|
1 0.146931 1.00000000
|
||||||
F 1
|
F 1
|
||||||
1 0.499717 1.00000000
|
1 0.499717 1.00000000
|
||||||
S 1
|
|
||||||
1 0.591537 1.00000000
|
|
||||||
S 1
|
|
||||||
1 2.205011 1.00000000
|
|
||||||
P 1
|
|
||||||
1 0.675360 1.00000000
|
|
||||||
P 1
|
|
||||||
1 3.138882 1.00000000
|
|
||||||
D 1
|
|
||||||
1 1.759833 1.00000000
|
|
||||||
D 1
|
|
||||||
1 5.086016 1.00000000
|
|
||||||
F 1
|
|
||||||
1 2.117563 1.00000000
|
|
||||||
|
|
||||||
VANADIUM
|
VANADIUM
|
||||||
S 13
|
S 13
|
||||||
@ -596,20 +892,6 @@ F 1
|
|||||||
1 0.308388 1.00000000
|
1 0.308388 1.00000000
|
||||||
F 1
|
F 1
|
||||||
1 1.138450 1.00000000
|
1 1.138450 1.00000000
|
||||||
S 1
|
|
||||||
1 0.736615 1.00000000
|
|
||||||
S 1
|
|
||||||
1 2.619861 1.00000000
|
|
||||||
P 1
|
|
||||||
1 0.973954 1.00000000
|
|
||||||
P 1
|
|
||||||
1 4.004062 1.00000000
|
|
||||||
D 1
|
|
||||||
1 0.749306 1.00000000
|
|
||||||
D 1
|
|
||||||
1 1.799378 1.00000000
|
|
||||||
F 1
|
|
||||||
1 3.352552 1.00000000
|
|
||||||
|
|
||||||
CHROMIUM
|
CHROMIUM
|
||||||
S 13
|
S 13
|
||||||
@ -736,20 +1018,6 @@ F 1
|
|||||||
1 0.311720 1.00000000
|
1 0.311720 1.00000000
|
||||||
F 1
|
F 1
|
||||||
1 1.112997 1.00000000
|
1 1.112997 1.00000000
|
||||||
S 1
|
|
||||||
1 0.734112 1.00000000
|
|
||||||
S 1
|
|
||||||
1 2.811823 1.00000000
|
|
||||||
P 1
|
|
||||||
1 0.851456 1.00000000
|
|
||||||
P 1
|
|
||||||
1 3.937167 1.00000000
|
|
||||||
D 1
|
|
||||||
1 0.845872 1.00000000
|
|
||||||
D 1
|
|
||||||
1 2.147155 1.00000000
|
|
||||||
F 1
|
|
||||||
1 3.530639 1.00000000
|
|
||||||
|
|
||||||
MANGANESE
|
MANGANESE
|
||||||
S 13
|
S 13
|
||||||
@ -876,20 +1144,6 @@ F 1
|
|||||||
1 0.373591 1.00000000
|
1 0.373591 1.00000000
|
||||||
F 1
|
F 1
|
||||||
1 1.357898 1.00000000
|
1 1.357898 1.00000000
|
||||||
S 1
|
|
||||||
1 0.832852 1.00000000
|
|
||||||
S 1
|
|
||||||
1 3.133156 1.00000000
|
|
||||||
P 1
|
|
||||||
1 1.020743 1.00000000
|
|
||||||
P 1
|
|
||||||
1 4.582593 1.00000000
|
|
||||||
D 1
|
|
||||||
1 0.985022 1.00000000
|
|
||||||
D 1
|
|
||||||
1 2.435684 1.00000000
|
|
||||||
F 1
|
|
||||||
1 4.198704 1.00000000
|
|
||||||
|
|
||||||
IRON
|
IRON
|
||||||
S 13
|
S 13
|
||||||
@ -1016,20 +1270,6 @@ F 1
|
|||||||
1 0.463696 1.00000000
|
1 0.463696 1.00000000
|
||||||
F 1
|
F 1
|
||||||
1 1.696126 1.00000000
|
1 1.696126 1.00000000
|
||||||
S 1
|
|
||||||
1 0.909741 1.00000000
|
|
||||||
S 1
|
|
||||||
1 3.519995 1.00000000
|
|
||||||
P 1
|
|
||||||
1 1.151345 1.00000000
|
|
||||||
P 1
|
|
||||||
1 5.187368 1.00000000
|
|
||||||
D 1
|
|
||||||
1 1.172100 1.00000000
|
|
||||||
D 1
|
|
||||||
1 2.828034 1.00000000
|
|
||||||
F 1
|
|
||||||
1 5.078925 1.00000000
|
|
||||||
|
|
||||||
COBALT
|
COBALT
|
||||||
S 13
|
S 13
|
||||||
@ -1156,20 +1396,6 @@ F 1
|
|||||||
1 0.557444 1.00000000
|
1 0.557444 1.00000000
|
||||||
F 1
|
F 1
|
||||||
1 2.012568 1.00000000
|
1 2.012568 1.00000000
|
||||||
S 1
|
|
||||||
1 1.010269 1.00000000
|
|
||||||
S 1
|
|
||||||
1 3.893671 1.00000000
|
|
||||||
P 1
|
|
||||||
1 1.270490 1.00000000
|
|
||||||
P 1
|
|
||||||
1 5.677091 1.00000000
|
|
||||||
D 1
|
|
||||||
1 1.291245 1.00000000
|
|
||||||
D 1
|
|
||||||
1 3.118104 1.00000000
|
|
||||||
F 1
|
|
||||||
1 5.891548 1.00000000
|
|
||||||
|
|
||||||
NICKEL
|
NICKEL
|
||||||
S 13
|
S 13
|
||||||
@ -1296,20 +1522,6 @@ F 1
|
|||||||
1 0.650562 1.00000000
|
1 0.650562 1.00000000
|
||||||
F 1
|
F 1
|
||||||
1 2.317543 1.00000000
|
1 2.317543 1.00000000
|
||||||
S 1
|
|
||||||
1 1.099912 1.00000000
|
|
||||||
S 1
|
|
||||||
1 4.266474 1.00000000
|
|
||||||
P 1
|
|
||||||
1 1.398024 1.00000000
|
|
||||||
P 1
|
|
||||||
1 6.294441 1.00000000
|
|
||||||
D 1
|
|
||||||
1 1.406397 1.00000000
|
|
||||||
D 1
|
|
||||||
1 3.410393 1.00000000
|
|
||||||
F 1
|
|
||||||
1 6.722827 1.00000000
|
|
||||||
|
|
||||||
COPPER
|
COPPER
|
||||||
S 13
|
S 13
|
||||||
@ -1436,20 +1648,6 @@ F 1
|
|||||||
1 0.771675 1.00000000
|
1 0.771675 1.00000000
|
||||||
F 1
|
F 1
|
||||||
1 2.739578 1.00000000
|
1 2.739578 1.00000000
|
||||||
S 1
|
|
||||||
1 1.218913 1.00000000
|
|
||||||
S 1
|
|
||||||
1 4.750059 1.00000000
|
|
||||||
P 1
|
|
||||||
1 1.551117 1.00000000
|
|
||||||
P 1
|
|
||||||
1 6.973554 1.00000000
|
|
||||||
D 1
|
|
||||||
1 1.873424 1.00000000
|
|
||||||
D 1
|
|
||||||
1 4.248371 1.00000000
|
|
||||||
F 1
|
|
||||||
1 6.750816 1.00000000
|
|
||||||
|
|
||||||
ZINC
|
ZINC
|
||||||
S 13
|
S 13
|
||||||
@ -1576,19 +1774,4 @@ F 1
|
|||||||
1 0.893402 1.00000000
|
1 0.893402 1.00000000
|
||||||
F 1
|
F 1
|
||||||
1 3.171936 1.00000000
|
1 3.171936 1.00000000
|
||||||
S 1
|
|
||||||
1 1.375940 1.00000000
|
|
||||||
S 1
|
|
||||||
1 5.098898 1.00000000
|
|
||||||
P 1
|
|
||||||
1 1.706665 1.00000000
|
|
||||||
P 1
|
|
||||||
1 7.892989 1.00000000
|
|
||||||
D 1
|
|
||||||
1 2.029918 1.00000000
|
|
||||||
D 1
|
|
||||||
1 4.655140 1.00000000
|
|
||||||
F 1
|
|
||||||
1 8.867564 1.00000000
|
|
||||||
|
|
||||||
$END
|
|
File diff suppressed because it is too large
Load Diff
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Load Diff
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Load Diff
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Load Diff
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Load Diff
@ -991,266 +991,4 @@ D 1
|
|||||||
1 1.3743000 1.0000000
|
1 1.3743000 1.0000000
|
||||||
D 1
|
D 1
|
||||||
1 0.0537000 1.00000000
|
1 0.0537000 1.00000000
|
||||||
|
|
||||||
COPPER
|
|
||||||
S 20
|
|
||||||
1 5.430321E+06 7.801026E-06
|
|
||||||
2 8.131665E+05 6.065666E-05
|
|
||||||
3 1.850544E+05 3.188964E-04
|
|
||||||
4 5.241466E+04 1.344687E-03
|
|
||||||
5 1.709868E+04 4.869050E-03
|
|
||||||
6 6.171994E+03 1.561013E-02
|
|
||||||
7 2.406481E+03 4.452077E-02
|
|
||||||
8 9.972584E+02 1.103111E-01
|
|
||||||
9 4.339289E+02 2.220342E-01
|
|
||||||
10 1.962869E+02 3.133739E-01
|
|
||||||
11 9.104280E+01 2.315121E-01
|
|
||||||
12 4.138425E+01 7.640920E-02
|
|
||||||
13 1.993278E+01 1.103818E-01
|
|
||||||
14 9.581891E+00 1.094372E-01
|
|
||||||
15 4.234516E+00 1.836311E-02
|
|
||||||
16 1.985814E+00 -6.043084E-04
|
|
||||||
17 8.670830E-01 5.092245E-05
|
|
||||||
18 1.813390E-01 -5.540730E-05
|
|
||||||
19 8.365700E-02 3.969482E-05
|
|
||||||
20 3.626700E-02 -1.269538E-05
|
|
||||||
S 20
|
|
||||||
1 5.430321E+06 -4.404706E-06
|
|
||||||
2 8.131665E+05 -3.424801E-05
|
|
||||||
3 1.850544E+05 -1.801238E-04
|
|
||||||
4 5.241466E+04 -7.600455E-04
|
|
||||||
5 1.709868E+04 -2.759348E-03
|
|
||||||
6 6.171994E+03 -8.900970E-03
|
|
||||||
7 2.406481E+03 -2.579378E-02
|
|
||||||
8 9.972584E+02 -6.623861E-02
|
|
||||||
9 4.339289E+02 -1.445927E-01
|
|
||||||
10 1.962869E+02 -2.440110E-01
|
|
||||||
11 9.104280E+01 -2.504837E-01
|
|
||||||
12 4.138425E+01 2.852577E-02
|
|
||||||
13 1.993278E+01 5.115874E-01
|
|
||||||
14 9.581891E+00 4.928061E-01
|
|
||||||
15 4.234516E+00 8.788437E-02
|
|
||||||
16 1.985814E+00 -5.820281E-03
|
|
||||||
17 8.670830E-01 2.013508E-04
|
|
||||||
18 1.813390E-01 -5.182553E-04
|
|
||||||
19 8.365700E-02 3.731503E-04
|
|
||||||
20 3.626700E-02 -1.193171E-04
|
|
||||||
S 20
|
|
||||||
1 5.430321E+06 9.704682E-07
|
|
||||||
2 8.131665E+05 7.549245E-06
|
|
||||||
3 1.850544E+05 3.968892E-05
|
|
||||||
4 5.241466E+04 1.677200E-04
|
|
||||||
5 1.709868E+04 6.095101E-04
|
|
||||||
6 6.171994E+03 1.978846E-03
|
|
||||||
7 2.406481E+03 5.798049E-03
|
|
||||||
8 9.972584E+02 1.534158E-02
|
|
||||||
9 4.339289E+02 3.540484E-02
|
|
||||||
10 1.962869E+02 6.702098E-02
|
|
||||||
11 9.104280E+01 8.026945E-02
|
|
||||||
12 4.138425E+01 -1.927231E-02
|
|
||||||
13 1.993278E+01 -3.160129E-01
|
|
||||||
14 9.581891E+00 -4.573162E-01
|
|
||||||
15 4.234516E+00 1.550841E-01
|
|
||||||
16 1.985814E+00 7.202872E-01
|
|
||||||
17 8.670830E-01 3.885122E-01
|
|
||||||
18 1.813390E-01 1.924326E-02
|
|
||||||
19 8.365700E-02 -7.103807E-03
|
|
||||||
20 3.626700E-02 3.272906E-03
|
|
||||||
S 20
|
|
||||||
1 5.430321E+06 -1.959354E-07
|
|
||||||
2 8.131665E+05 -1.523472E-06
|
|
||||||
3 1.850544E+05 -8.014808E-06
|
|
||||||
4 5.241466E+04 -3.383992E-05
|
|
||||||
5 1.709868E+04 -1.231191E-04
|
|
||||||
6 6.171994E+03 -3.992085E-04
|
|
||||||
7 2.406481E+03 -1.171900E-03
|
|
||||||
8 9.972584E+02 -3.096141E-03
|
|
||||||
9 4.339289E+02 -7.171993E-03
|
|
||||||
10 1.962869E+02 -1.356621E-02
|
|
||||||
11 9.104280E+01 -1.643989E-02
|
|
||||||
12 4.138425E+01 4.107628E-03
|
|
||||||
13 1.993278E+01 6.693964E-02
|
|
||||||
14 9.581891E+00 1.028221E-01
|
|
||||||
15 4.234516E+00 -4.422945E-02
|
|
||||||
16 1.985814E+00 -2.031191E-01
|
|
||||||
17 8.670830E-01 -2.230022E-01
|
|
||||||
18 1.813390E-01 2.517975E-01
|
|
||||||
19 8.365700E-02 5.650091E-01
|
|
||||||
20 3.626700E-02 3.247243E-01
|
|
||||||
S 20
|
|
||||||
1 5.430321E+06 -7.508267E-07
|
|
||||||
2 8.131665E+05 -5.972018E-06
|
|
||||||
3 1.850544E+05 -3.039682E-05
|
|
||||||
4 5.241466E+04 -1.340405E-04
|
|
||||||
5 1.709868E+04 -4.615778E-04
|
|
||||||
6 6.171994E+03 -1.601064E-03
|
|
||||||
7 2.406481E+03 -4.330942E-03
|
|
||||||
8 9.972584E+02 -1.265434E-02
|
|
||||||
9 4.339289E+02 -2.586864E-02
|
|
||||||
10 1.962869E+02 -5.835428E-02
|
|
||||||
11 9.104280E+01 -5.132322E-02
|
|
||||||
12 4.138425E+01 -1.908953E-02
|
|
||||||
13 1.993278E+01 3.586116E-01
|
|
||||||
14 9.581891E+00 3.885818E-01
|
|
||||||
15 4.234516E+00 -3.057106E-01
|
|
||||||
16 1.985814E+00 -2.069896E+00
|
|
||||||
17 8.670830E-01 2.431774E+00
|
|
||||||
18 1.813390E-01 -2.121974E-02
|
|
||||||
19 8.365700E-02 -1.820251E+00
|
|
||||||
20 3.626700E-02 1.434585E+00
|
|
||||||
S 20
|
|
||||||
1 5.430321E+06 -3.532229E-07
|
|
||||||
2 8.131665E+05 -2.798812E-06
|
|
||||||
3 1.850544E+05 -1.432517E-05
|
|
||||||
4 5.241466E+04 -6.270946E-05
|
|
||||||
5 1.709868E+04 -2.179490E-04
|
|
||||||
6 6.171994E+03 -7.474316E-04
|
|
||||||
7 2.406481E+03 -2.049271E-03
|
|
||||||
8 9.972584E+02 -5.885203E-03
|
|
||||||
9 4.339289E+02 -1.226885E-02
|
|
||||||
10 1.962869E+02 -2.683147E-02
|
|
||||||
11 9.104280E+01 -2.479261E-02
|
|
||||||
12 4.138425E+01 -5.984746E-03
|
|
||||||
13 1.993278E+01 1.557124E-01
|
|
||||||
14 9.581891E+00 1.436683E-01
|
|
||||||
15 4.234516E+00 8.374103E-03
|
|
||||||
16 1.985814E+00 -7.460711E-01
|
|
||||||
17 8.670830E-01 1.244367E-01
|
|
||||||
18 1.813390E-01 1.510110E+00
|
|
||||||
19 8.365700E-02 -3.477122E-01
|
|
||||||
20 3.626700E-02 -9.774169E-01
|
|
||||||
S 1
|
|
||||||
1 3.626700E-02 1.000000E+00
|
|
||||||
S 1
|
|
||||||
1 0.0157200 1.0000000
|
|
||||||
P 16
|
|
||||||
1 2.276057E+04 4.000000E-05
|
|
||||||
2 5.387679E+03 3.610000E-04
|
|
||||||
3 1.749945E+03 2.083000E-03
|
|
||||||
4 6.696653E+02 9.197000E-03
|
|
||||||
5 2.841948E+02 3.266000E-02
|
|
||||||
6 1.296077E+02 9.379500E-02
|
|
||||||
7 6.225415E+01 2.082740E-01
|
|
||||||
8 3.092964E+01 3.339930E-01
|
|
||||||
9 1.575827E+01 3.324930E-01
|
|
||||||
10 8.094211E+00 1.547280E-01
|
|
||||||
11 4.046921E+00 2.127100E-02
|
|
||||||
12 1.967869E+00 -1.690000E-03
|
|
||||||
13 9.252950E-01 -1.516000E-03
|
|
||||||
14 3.529920E-01 -2.420000E-04
|
|
||||||
15 1.273070E-01 2.300000E-05
|
|
||||||
16 4.435600E-02 -9.000000E-06
|
|
||||||
P 16
|
|
||||||
1 2.276057E+04 -1.500000E-05
|
|
||||||
2 5.387679E+03 -1.310000E-04
|
|
||||||
3 1.749945E+03 -7.550000E-04
|
|
||||||
4 6.696653E+02 -3.359000E-03
|
|
||||||
5 2.841948E+02 -1.208100E-02
|
|
||||||
6 1.296077E+02 -3.570300E-02
|
|
||||||
7 6.225415E+01 -8.250200E-02
|
|
||||||
8 3.092964E+01 -1.398900E-01
|
|
||||||
9 1.575827E+01 -1.407290E-01
|
|
||||||
10 8.094211E+00 3.876600E-02
|
|
||||||
11 4.046921E+00 3.426950E-01
|
|
||||||
12 1.967869E+00 4.523100E-01
|
|
||||||
13 9.252950E-01 2.770540E-01
|
|
||||||
14 3.529920E-01 4.388500E-02
|
|
||||||
15 1.273070E-01 -2.802000E-03
|
|
||||||
16 4.435600E-02 1.152000E-03
|
|
||||||
P 16
|
|
||||||
1 2.276057E+04 5.000000E-06
|
|
||||||
2 5.387679E+03 4.900000E-05
|
|
||||||
3 1.749945E+03 2.780000E-04
|
|
||||||
4 6.696653E+02 1.253000E-03
|
|
||||||
5 2.841948E+02 4.447000E-03
|
|
||||||
6 1.296077E+02 1.337000E-02
|
|
||||||
7 6.225415E+01 3.046900E-02
|
|
||||||
8 3.092964E+01 5.344700E-02
|
|
||||||
9 1.575827E+01 5.263900E-02
|
|
||||||
10 8.094211E+00 -1.688100E-02
|
|
||||||
11 4.046921E+00 -1.794480E-01
|
|
||||||
12 1.967869E+00 -2.095880E-01
|
|
||||||
13 9.252950E-01 -3.963300E-02
|
|
||||||
14 3.529920E-01 5.021300E-01
|
|
||||||
15 1.273070E-01 5.811110E-01
|
|
||||||
16 4.435600E-02 4.566600E-02
|
|
||||||
P 16
|
|
||||||
1 2.276057E+04 1.100000E-05
|
|
||||||
2 5.387679E+03 9.600000E-05
|
|
||||||
3 1.749945E+03 5.900000E-04
|
|
||||||
4 6.696653E+02 2.484000E-03
|
|
||||||
5 2.841948E+02 9.463000E-03
|
|
||||||
6 1.296077E+02 2.645300E-02
|
|
||||||
7 6.225415E+01 6.568900E-02
|
|
||||||
8 3.092964E+01 1.027320E-01
|
|
||||||
9 1.575827E+01 1.370410E-01
|
|
||||||
10 8.094211E+00 -7.096100E-02
|
|
||||||
11 4.046921E+00 -5.047080E-01
|
|
||||||
12 1.967869E+00 -4.780560E-01
|
|
||||||
13 9.252950E-01 9.428920E-01
|
|
||||||
14 3.529920E-01 5.446990E-01
|
|
||||||
15 1.273070E-01 -8.327660E-01
|
|
||||||
16 4.435600E-02 -1.084160E-01
|
|
||||||
P 16
|
|
||||||
1 2.276057E+04 3.000000E-06
|
|
||||||
2 5.387679E+03 2.500000E-05
|
|
||||||
3 1.749945E+03 1.470000E-04
|
|
||||||
4 6.696653E+02 6.560000E-04
|
|
||||||
5 2.841948E+02 2.351000E-03
|
|
||||||
6 1.296077E+02 7.004000E-03
|
|
||||||
7 6.225415E+01 1.613100E-02
|
|
||||||
8 3.092964E+01 2.777000E-02
|
|
||||||
9 1.575827E+01 2.756700E-02
|
|
||||||
10 8.094211E+00 -1.011500E-02
|
|
||||||
11 4.046921E+00 -8.100900E-02
|
|
||||||
12 1.967869E+00 -1.104090E-01
|
|
||||||
13 9.252950E-01 -7.173200E-02
|
|
||||||
14 3.529920E-01 1.879300E-01
|
|
||||||
15 1.273070E-01 5.646290E-01
|
|
||||||
16 4.435600E-02 4.070000E-01
|
|
||||||
P 1
|
|
||||||
1 4.435600E-02 1.000000E+00
|
|
||||||
P 1
|
|
||||||
1 0.0154500 1.0000000
|
|
||||||
D 8
|
|
||||||
1 1.738970E+02 2.700000E-03
|
|
||||||
2 5.188690E+01 2.090900E-02
|
|
||||||
3 1.934190E+01 8.440800E-02
|
|
||||||
4 7.975720E+00 2.139990E-01
|
|
||||||
5 3.398230E+00 3.359800E-01
|
|
||||||
6 1.409320E+00 3.573010E-01
|
|
||||||
7 5.488580E-01 2.645780E-01
|
|
||||||
8 1.901990E-01 1.039720E-01
|
|
||||||
D 8
|
|
||||||
1 1.738970E+02 -3.363000E-03
|
|
||||||
2 5.188690E+01 -2.607900E-02
|
|
||||||
3 1.934190E+01 -1.082310E-01
|
|
||||||
4 7.975720E+00 -2.822170E-01
|
|
||||||
5 3.398230E+00 -3.471900E-01
|
|
||||||
6 1.409320E+00 2.671100E-02
|
|
||||||
7 5.488580E-01 4.920470E-01
|
|
||||||
8 1.901990E-01 4.384220E-01
|
|
||||||
D 8
|
|
||||||
1 1.738970E+02 4.133000E-03
|
|
||||||
2 5.188690E+01 3.308500E-02
|
|
||||||
3 1.934190E+01 1.383360E-01
|
|
||||||
4 7.975720E+00 3.901660E-01
|
|
||||||
5 3.398230E+00 1.698420E-01
|
|
||||||
6 1.409320E+00 -6.830180E-01
|
|
||||||
7 5.488580E-01 -2.657970E-01
|
|
||||||
8 1.901990E-01 8.380630E-01
|
|
||||||
D 1
|
|
||||||
1 1.901990E-01 1.000000E+00
|
|
||||||
D 1
|
|
||||||
1 0.0659100 1.0000000
|
|
||||||
F 1
|
|
||||||
1 5.082100E+00 1.000000E+00
|
|
||||||
F 1
|
|
||||||
1 1.279700E+00 1.000000E+00
|
|
||||||
F 1
|
|
||||||
1 0.4617200 1.0000000
|
|
||||||
G 1
|
|
||||||
1 3.483500E+00 1.0000000
|
|
||||||
G 1
|
|
||||||
1 1.4597900 1.0000000
|
|
||||||
$END
|
$END
|
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
@ -1,5 +0,0 @@
|
|||||||
$DATA
|
|
||||||
|
|
||||||
HYDROGEN
|
|
||||||
|
|
||||||
$END
|
|
@ -1,433 +0,0 @@
|
|||||||
H GEN 0 1
|
|
||||||
3
|
|
||||||
1.00000000000000 1 21.24359508259891
|
|
||||||
21.24359508259891 3 21.24359508259891
|
|
||||||
-10.85192405303825 2 21.77696655044365
|
|
||||||
1
|
|
||||||
0.00000000000000 2 1.000000000000000
|
|
||||||
|
|
||||||
He GEN 0 1
|
|
||||||
3
|
|
||||||
2.000000 1 32.000000
|
|
||||||
64.00000 3 32.000000
|
|
||||||
-27.70084 2 33.713355
|
|
||||||
1
|
|
||||||
0.000000 2 1.0000000
|
|
||||||
|
|
||||||
Li GEN 2 1
|
|
||||||
3
|
|
||||||
1.000 1 15.0000000000000
|
|
||||||
15.0000000000000 3 15.0479971422127
|
|
||||||
-1.24272969818004 2 1.80605426846072
|
|
||||||
1
|
|
||||||
6.75286789026804 2 1.33024777689591
|
|
||||||
|
|
||||||
Be GEN 2 1
|
|
||||||
4
|
|
||||||
2 1 17.94900205362972
|
|
||||||
35.89800410725944 3 24.13200289331664
|
|
||||||
-12.77499846818315 2 20.13800265282147
|
|
||||||
-2.96001382478467 2 4.333170937885760
|
|
||||||
1
|
|
||||||
12.66391859014478 2 2.487403700772570
|
|
||||||
|
|
||||||
B GEN 2 1
|
|
||||||
3
|
|
||||||
3.00000 1 31.49298
|
|
||||||
94.47895 3 22.56509
|
|
||||||
-9.74800 2 8.64669
|
|
||||||
1
|
|
||||||
20.74800 2 4.06246
|
|
||||||
|
|
||||||
C GEN 2 1
|
|
||||||
3
|
|
||||||
4.00000 1 14.43502
|
|
||||||
57.74008 3 8.39889
|
|
||||||
-25.81955 2 7.38188
|
|
||||||
1
|
|
||||||
52.13345 2 7.76079
|
|
||||||
|
|
||||||
N GEN 2 1
|
|
||||||
6
|
|
||||||
3.25000 1 12.91881
|
|
||||||
1.75000 1 9.22825
|
|
||||||
41.98612 3 12.96581
|
|
||||||
16.14945 3 8.05477
|
|
||||||
-26.09522 2 12.54876
|
|
||||||
-10.32626 2 7.53360
|
|
||||||
2
|
|
||||||
34.77692 2 9.41609
|
|
||||||
15.20330 2 8.16694
|
|
||||||
|
|
||||||
O GEN 2 1
|
|
||||||
3
|
|
||||||
6.000000 1 12.30997
|
|
||||||
73.85984 3 14.76962
|
|
||||||
-47.87600 2 13.71419
|
|
||||||
1
|
|
||||||
85.86406 2 13.65512
|
|
||||||
|
|
||||||
F GEN 2 1
|
|
||||||
3
|
|
||||||
7.0 1 12.08758490486192
|
|
||||||
84.61309433403344 3 12.83806306400466
|
|
||||||
-53.02751706539332 2 12.31234562699041
|
|
||||||
1
|
|
||||||
78.90177172847011 2 14.78076492090162
|
|
||||||
|
|
||||||
Ne GEN 2 1
|
|
||||||
3
|
|
||||||
8.000 1 14.79351199705315
|
|
||||||
118.34809597642520 3 16.58203947626090
|
|
||||||
-70.27885884380557 2 16.08073529218220
|
|
||||||
1
|
|
||||||
81.62205749824426 2 16.55441468334002
|
|
||||||
|
|
||||||
Na GEN 10 2
|
|
||||||
3
|
|
||||||
1.000000 1 4.311678
|
|
||||||
4.311678 3 1.925689
|
|
||||||
-2.083137 2 1.549498
|
|
||||||
2
|
|
||||||
6.234064 2 5.377666
|
|
||||||
9.075931 2 1.408414
|
|
||||||
2
|
|
||||||
3.232724 2 1.379949
|
|
||||||
2.494079 2 0.862453
|
|
||||||
|
|
||||||
Mg GEN 10 2
|
|
||||||
3
|
|
||||||
2.000000 1 6.048538
|
|
||||||
12.097075 3 2.796989
|
|
||||||
-17.108313 2 2.547408
|
|
||||||
2
|
|
||||||
6.428631 2 5.936017
|
|
||||||
14.195491 2 1.592891
|
|
||||||
2
|
|
||||||
3.315069 2 1.583969
|
|
||||||
4.403025 2 1.077297
|
|
||||||
|
|
||||||
Al GEN 10 2
|
|
||||||
3
|
|
||||||
3.000000 1 5.073893
|
|
||||||
15.221680 3 8.607001
|
|
||||||
-11.165685 2 3.027490
|
|
||||||
2
|
|
||||||
14.879513 2 7.863954
|
|
||||||
20.746863 2 2.061358
|
|
||||||
2
|
|
||||||
7.786227 2 3.125175
|
|
||||||
7.109015 2 1.414930
|
|
||||||
|
|
||||||
Si GEN 10 2
|
|
||||||
3
|
|
||||||
4.000000 1 5.168316
|
|
||||||
20.673264 3 8.861690
|
|
||||||
-14.818174 2 3.933474
|
|
||||||
2
|
|
||||||
14.832760 2 9.447023
|
|
||||||
26.349664 2 2.553812
|
|
||||||
2
|
|
||||||
7.621400 2 3.660001
|
|
||||||
10.331583 2 1.903653
|
|
||||||
|
|
||||||
P GEN 10 2
|
|
||||||
3
|
|
||||||
5.000000 1 5.872694
|
|
||||||
29.363469 3 9.891298
|
|
||||||
-17.011136 2 4.692469
|
|
||||||
2
|
|
||||||
15.259383 2 12.091334
|
|
||||||
31.707918 2 3.044535
|
|
||||||
2
|
|
||||||
7.747190 2 4.310884
|
|
||||||
13.932528 2 2.426903
|
|
||||||
|
|
||||||
S GEN 10 2
|
|
||||||
3
|
|
||||||
6.000000 1 6.151144
|
|
||||||
36.906864 3 11.561575
|
|
||||||
-19.819533 2 5.390961
|
|
||||||
2
|
|
||||||
15.925748 2 16.117687
|
|
||||||
38.515895 2 3.608629
|
|
||||||
2
|
|
||||||
8.062221 2 6.228956
|
|
||||||
18.737525 2 2.978074
|
|
||||||
|
|
||||||
Cl GEN 10 2
|
|
||||||
3
|
|
||||||
7.000000 1 7.944352
|
|
||||||
55.610463 3 12.801261
|
|
||||||
-22.860784 2 6.296744
|
|
||||||
2
|
|
||||||
15.839234 2 17.908432
|
|
||||||
44.469504 2 4.159880
|
|
||||||
2
|
|
||||||
8.321946 2 7.931763
|
|
||||||
24.044745 2 3.610412
|
|
||||||
|
|
||||||
Ar GEN 10 2
|
|
||||||
3
|
|
||||||
8.000000 1 8.317181
|
|
||||||
66.537451 3 13.124648
|
|
||||||
-24.100393 2 6.503132
|
|
||||||
2
|
|
||||||
18.910152 2 27.068139
|
|
||||||
53.040012 2 4.801263
|
|
||||||
2
|
|
||||||
8.015534 2 11.135735
|
|
||||||
28.220208 2 4.126631
|
|
||||||
|
|
||||||
K GEN 10 2
|
|
||||||
4
|
|
||||||
9.000 1 7.27386331637373
|
|
||||||
65.46476984736357 3 11.1729834540799
|
|
||||||
-10.84433558416271 2 7.70617523948938
|
|
||||||
-15.96316084113368 2 5.62491694962345
|
|
||||||
2
|
|
||||||
11.86687269408012 2 11.4425076498453
|
|
||||||
90.07677060151201 2 6.53712447768095
|
|
||||||
2
|
|
||||||
11.53420167311457 2 9.63121897030662
|
|
||||||
27.72023517356577 2 4.50881062128081
|
|
||||||
|
|
||||||
Ca GEN 10 2
|
|
||||||
4
|
|
||||||
10.000 1 7.041331745291820
|
|
||||||
70.41331745291820 3 14.01444871170631
|
|
||||||
-92.87298019372959 2 13.76936244330539
|
|
||||||
-5.753568238854550 2 4.717259669813990
|
|
||||||
2
|
|
||||||
149.3026232361631 2 11.24016734279034
|
|
||||||
23.75932943609596 2 5.353611600469730
|
|
||||||
2
|
|
||||||
99.20411436357747 2 13.06654848325639
|
|
||||||
13.45216129084917 2 4.027484971490170
|
|
||||||
|
|
||||||
Sc GEN 10 2
|
|
||||||
4
|
|
||||||
11.00000000 1 16.02394388
|
|
||||||
176.26338271 3 14.08647403
|
|
||||||
-83.68149599 2 11.93985121
|
|
||||||
0.43282764 2 3.69440111
|
|
||||||
2
|
|
||||||
153.96530175 2 11.49466541
|
|
||||||
14.93675657 2 5.01031394
|
|
||||||
2
|
|
||||||
97.21725690 2 11.45126730
|
|
||||||
10.81704018 2 4.76798446
|
|
||||||
|
|
||||||
Ti GEN 10 2
|
|
||||||
4
|
|
||||||
12.00000000 1 18.41366202
|
|
||||||
220.96394426 3 15.92292414
|
|
||||||
-94.29025824 2 13.65000623
|
|
||||||
0.09791142 2 5.09555210
|
|
||||||
2
|
|
||||||
173.94657235 2 12.70580613
|
|
||||||
18.83768333 2 6.11178551
|
|
||||||
2
|
|
||||||
111.45672882 2 12.64091929
|
|
||||||
11.17702682 2 5.35437415
|
|
||||||
|
|
||||||
V GEN 10 2
|
|
||||||
4
|
|
||||||
13.00000000 1 20.32168914
|
|
||||||
264.18195885 3 19.59698040
|
|
||||||
-115.29293208 2 17.33147348
|
|
||||||
-0.66288726 2 5.12320657
|
|
||||||
2
|
|
||||||
195.56713891 2 15.12502150
|
|
||||||
22.88642834 2 6.29898914
|
|
||||||
2
|
|
||||||
126.42119500 2 15.93855113
|
|
||||||
16.03597127 2 5.74006266
|
|
||||||
|
|
||||||
Cr GEN 10 2
|
|
||||||
4
|
|
||||||
14.00000000 1 18.28091074
|
|
||||||
255.93275041 3 17.09800655
|
|
||||||
-132.01826317 2 16.72267276
|
|
||||||
-0.77388761 2 5.02865105
|
|
||||||
2
|
|
||||||
219.48146209 2 16.90078760
|
|
||||||
28.07933176 2 7.33662150
|
|
||||||
2
|
|
||||||
139.98396871 2 17.31974516
|
|
||||||
19.54835786 2 6.92409757
|
|
||||||
|
|
||||||
Mn GEN 10 2
|
|
||||||
4
|
|
||||||
15.00000000 1 21.91937433
|
|
||||||
328.79061500 3 21.35527127
|
|
||||||
-162.05172805 2 21.27162653
|
|
||||||
-1.82694272 2 7.93913962
|
|
||||||
2
|
|
||||||
244.66870492 2 18.92044965
|
|
||||||
33.54162717 2 8.32764757
|
|
||||||
2
|
|
||||||
162.35033685 2 20.17347020
|
|
||||||
24.17956695 2 7.80047874
|
|
||||||
|
|
||||||
Fe GEN 10 2
|
|
||||||
4
|
|
||||||
16.00000000 1 23.22091713
|
|
||||||
371.53467417 3 23.54714679
|
|
||||||
-181.22603445 2 23.47256344
|
|
||||||
-2.37305236 2 9.85238815
|
|
||||||
2
|
|
||||||
277.50032547 2 22.21062697
|
|
||||||
46.20495585 2 9.51515800
|
|
||||||
2
|
|
||||||
194.99875056 2 24.57000871
|
|
||||||
31.67945132 2 8.86648776
|
|
||||||
|
|
||||||
Co GEN 10 2
|
|
||||||
4
|
|
||||||
17.00000000 1 25.00124115
|
|
||||||
425.02109971 3 22.83490096
|
|
||||||
-195.48211282 2 23.47468155
|
|
||||||
-2.81572866 2 10.33794825
|
|
||||||
2
|
|
||||||
271.77708486 2 23.41427030
|
|
||||||
54.26461121 2 10.76931694
|
|
||||||
2
|
|
||||||
201.53430745 2 25.47446316
|
|
||||||
38.99231927 2 10.68404901
|
|
||||||
|
|
||||||
Ni GEN 10 2
|
|
||||||
4
|
|
||||||
18.000 1 2.82630001015327e+01
|
|
||||||
508.7340018275886 3 2.69360254587070e+01
|
|
||||||
-2.20099999296390e+02 2 2.70860075292970e+01
|
|
||||||
-2.13493270999809e+00 2 1.22130001295874e+01
|
|
||||||
2
|
|
||||||
3.21240002430625e+02 2 2.64320193944270e+01
|
|
||||||
6.03470084610628e+01 2 1.17489696842121e+01
|
|
||||||
2
|
|
||||||
2.36539998999428e+02 2 2.94929998193907e+01
|
|
||||||
4.43969887908906e+01 2 1.15569831458722e+01
|
|
||||||
|
|
||||||
Cu GEN 10 2
|
|
||||||
4
|
|
||||||
19.00000000 1 31.53811263
|
|
||||||
599.22413997 3 31.06925531
|
|
||||||
-244.68915484 2 30.59035868
|
|
||||||
-1.29349525 2 14.05141063
|
|
||||||
2
|
|
||||||
370.71371824 2 29.35562242
|
|
||||||
66.27560813 2 12.77235919
|
|
||||||
2
|
|
||||||
271.66281028 2 33.51694543
|
|
||||||
49.76265057 2 12.52471484
|
|
||||||
|
|
||||||
Zn GEN 10 2
|
|
||||||
4
|
|
||||||
20.00000000 1 35.80797616
|
|
||||||
716.15952323 3 34.53646083
|
|
||||||
-204.68393323 2 28.62830178
|
|
||||||
0.76026614 2 7.96239682
|
|
||||||
2
|
|
||||||
431.70804302 2 35.02141356
|
|
||||||
95.87640437 2 14.63498691
|
|
||||||
2
|
|
||||||
313.57770563 2 42.22979234
|
|
||||||
74.01270048 2 14.57429304
|
|
||||||
|
|
||||||
Ga GEN 28 3
|
|
||||||
4
|
|
||||||
3.0 1 17.00473938158134
|
|
||||||
51.01421814474402 3 14.99961796477555
|
|
||||||
-39.00062591247301 2 11.99279249750992
|
|
||||||
35.44659356093000 2 14.99282276192415
|
|
||||||
2
|
|
||||||
21.78930966695012 2 1.85781132082231
|
|
||||||
-2.86685089713932 2 0.91950586478827
|
|
||||||
2
|
|
||||||
18.63985979160424 2 1.92030166263971
|
|
||||||
-1.63369679761927 2 1.00895888918239
|
|
||||||
2
|
|
||||||
2.03523714898590 2 0.62750876923831
|
|
||||||
-0.08532375682035 2 0.32619029984635
|
|
||||||
|
|
||||||
Ge GEN 28 3
|
|
||||||
4
|
|
||||||
4.0 1 1.478962662442
|
|
||||||
5.9158506497680 3 3.188905647765
|
|
||||||
-12.033712959815 2 1.927438978253
|
|
||||||
1.283543489065 2 1.545539235916
|
|
||||||
2
|
|
||||||
43.265429324814 2 2.894473589836
|
|
||||||
-1.909339873965 2 1.550339816290
|
|
||||||
2
|
|
||||||
35.263014141211 2 2.986528872039
|
|
||||||
0.963439928853 2 1.283381203893
|
|
||||||
2
|
|
||||||
2.339019442484 2 1.043001142249
|
|
||||||
0.541380654081 2 0.554562729807
|
|
||||||
|
|
||||||
As GEN 28 3
|
|
||||||
4
|
|
||||||
5.0 1 1.28593131534589
|
|
||||||
6.429656576729450 3 9.93487432688877
|
|
||||||
-15.01243900647766 2 1.89568153750512
|
|
||||||
2.89881363078702 2 1.72825641453405
|
|
||||||
2
|
|
||||||
75.65519437230579 2 3.47938697518409
|
|
||||||
-3.31145348709338 2 1.63747973017064
|
|
||||||
2
|
|
||||||
67.96186740640852 2 3.22936389274538
|
|
||||||
-3.09455795155570 2 1.66636575135787
|
|
||||||
2
|
|
||||||
24.30473448724631 2 2.06816256325470
|
|
||||||
0.93945624468575 2 1.54699940726544
|
|
||||||
|
|
||||||
Se GEN 28 3
|
|
||||||
4
|
|
||||||
6.0 1 2.97705189898323
|
|
||||||
17.862311393899380 3 7.01667360591764
|
|
||||||
-20.00913150638712 2 3.96066255032528
|
|
||||||
10.00573531473560 2 5.02826321004214
|
|
||||||
2
|
|
||||||
71.37928031464314 2 4.17536331935161
|
|
||||||
0.42619859321245 2 2.14491059745542
|
|
||||||
2
|
|
||||||
50.94828961394475 2 4.28772186507645
|
|
||||||
5.54288117697892 2 2.09538253707367
|
|
||||||
2
|
|
||||||
6.20469719059516 2 1.39403720595047
|
|
||||||
0.53395702862692 2 1.69659923150419
|
|
||||||
|
|
||||||
Br GEN 28 3
|
|
||||||
4
|
|
||||||
7.00000000000000 1 3.665770450000000
|
|
||||||
25.6603931500000 3 5.293022720000000
|
|
||||||
13.0402619252684 2 3.176376149835153
|
|
||||||
-21.908838668870 2 2.897543523376016
|
|
||||||
2
|
|
||||||
85.8843473075379 2 4.971806723636273
|
|
||||||
4.62125463404037 2 2.042687217782981
|
|
||||||
2
|
|
||||||
55.3617154916148 2 4.711839367430644
|
|
||||||
11.0314096124871 2 2.384292508891309
|
|
||||||
2
|
|
||||||
26.4104098578207 2 3.412863477885576
|
|
||||||
5.46873883641966 2 1.530284946887900
|
|
||||||
|
|
||||||
Kr GEN 28 3
|
|
||||||
4
|
|
||||||
8.0 1 10.79423805030976
|
|
||||||
86.353904402478080 3 13.32338941541937
|
|
||||||
-11.11453291523170 2 9.292050205053670
|
|
||||||
10.22951903851239 2 20.14895793077237
|
|
||||||
2
|
|
||||||
92.88955174083402 2 5.49072858263344
|
|
||||||
12.92947788650997 2 3.86301190150576
|
|
||||||
2
|
|
||||||
43.09952401633328 2 4.03857692489950
|
|
||||||
9.50975957670500 2 3.30678898758958
|
|
||||||
2
|
|
||||||
17.80494496367218 2 4.21348003421066
|
|
||||||
4.58911494794530 2 1.54989721316990
|
|
||||||
|
|
920
data/pseudo/def2
920
data/pseudo/def2
@ -1,920 +0,0 @@
|
|||||||
$ECP
|
|
||||||
RB-ECP GEN 28 3
|
|
||||||
1 ----- f-ul potential -----
|
|
||||||
-12.3169000 2 3.8431140
|
|
||||||
3 ----- s-f potential -----
|
|
||||||
89.5001980 2 5.0365510
|
|
||||||
0.4937610 2 1.9708490
|
|
||||||
12.3169000 2 3.8431140
|
|
||||||
3 ----- p-f potential -----
|
|
||||||
58.5689740 2 4.2583410
|
|
||||||
0.4317910 2 1.4707090
|
|
||||||
12.3169000 2 3.8431140
|
|
||||||
3 ----- d-f potential -----
|
|
||||||
26.2248980 2 3.0231270
|
|
||||||
0.9628390 2 0.6503830
|
|
||||||
12.3169000 2 3.8431140
|
|
||||||
SR-ECP GEN 28 3
|
|
||||||
1 ----- f-ul potential -----
|
|
||||||
-15.8059920 2 4.6339750
|
|
||||||
3 ----- s-f potential -----
|
|
||||||
135.4794300 2 7.4000740
|
|
||||||
17.5344630 2 3.6063790
|
|
||||||
15.8059920 2 4.6339750
|
|
||||||
3 ----- p-f potential -----
|
|
||||||
88.3597090 2 6.4848680
|
|
||||||
15.3943720 2 3.2880530
|
|
||||||
15.8059920 2 4.6339750
|
|
||||||
3 ----- d-f potential -----
|
|
||||||
29.8889870 2 4.6228410
|
|
||||||
6.6594140 2 2.2469040
|
|
||||||
15.8059920 2 4.6339750
|
|
||||||
Y-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-19.12219811 2 6.5842120
|
|
||||||
-2.43637543 2 3.2921060
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
135.15384412 2 7.4880494
|
|
||||||
15.55244130 2 3.7440247
|
|
||||||
19.12219811 2 6.5842120
|
|
||||||
2.43637543 2 3.2921060
|
|
||||||
4 ----- p-f potential -----
|
|
||||||
87.78499167 2 6.4453772
|
|
||||||
11.56406599 2 3.2226886
|
|
||||||
19.12219811 2 6.5842120
|
|
||||||
2.43637543 2 3.2921060
|
|
||||||
4 ----- d-f potential -----
|
|
||||||
29.70100072 2 4.6584472
|
|
||||||
5.53996847 2 2.3292236
|
|
||||||
19.12219811 2 6.5842120
|
|
||||||
2.43637543 2 3.2921060
|
|
||||||
ZR-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-21.09377605 2 7.5400000
|
|
||||||
-3.08069427 2 3.7700000
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
150.26759106 2 8.2000000
|
|
||||||
18.97621650 2 4.0897278
|
|
||||||
21.09377605 2 7.5400000
|
|
||||||
3.08069427 2 3.7700000
|
|
||||||
4 ----- p-f potential -----
|
|
||||||
99.62212372 2 7.1100000
|
|
||||||
14.16873329 2 3.5967980
|
|
||||||
21.09377605 2 7.5400000
|
|
||||||
3.08069427 2 3.7700000
|
|
||||||
4 ----- d-f potential -----
|
|
||||||
35.04512355 2 5.3500000
|
|
||||||
6.11125948 2 2.4918215
|
|
||||||
21.09377605 2 7.5400000
|
|
||||||
3.08069427 2 3.7700000
|
|
||||||
NB-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-22.92954996 2 8.4900000
|
|
||||||
-3.66630986 2 4.2500000
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
165.17914349 2 8.9000000
|
|
||||||
21.99297437 2 4.4300000
|
|
||||||
22.92954996 2 8.4900000
|
|
||||||
3.66630986 2 4.2500000
|
|
||||||
4 ----- p-f potential -----
|
|
||||||
111.79441445 2 7.7700000
|
|
||||||
16.63348326 2 3.9600000
|
|
||||||
22.92954996 2 8.4900000
|
|
||||||
3.66630986 2 4.2500000
|
|
||||||
4 ----- d-f potential -----
|
|
||||||
38.11224880 2 6.0500000
|
|
||||||
8.03916727 2 2.8400000
|
|
||||||
22.92954996 2 8.4900000
|
|
||||||
3.66630986 2 4.2500000
|
|
||||||
MO-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-24.80517707 2 9.4500000
|
|
||||||
-4.15378155 2 4.7200000
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
180.10310850 2 9.7145938
|
|
||||||
24.99722791 2 4.6805004
|
|
||||||
24.80517707 2 9.4500000
|
|
||||||
4.15378155 2 4.7200000
|
|
||||||
4 ----- p-f potential -----
|
|
||||||
123.77275231 2 8.1421366
|
|
||||||
19.53022800 2 4.6259863
|
|
||||||
24.80517707 2 9.4500000
|
|
||||||
4.15378155 2 4.7200000
|
|
||||||
4 ----- d-f potential -----
|
|
||||||
48.37502229 2 6.6184148
|
|
||||||
8.89205274 2 3.2487516
|
|
||||||
24.80517707 2 9.4500000
|
|
||||||
4.15378155 2 4.7200000
|
|
||||||
TC-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-26.56244747 2 10.4000000
|
|
||||||
-4.58568054 2 5.2000000
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
195.15916591 2 10.4223462
|
|
||||||
28.09260333 2 5.0365160
|
|
||||||
26.56244747 2 10.4000000
|
|
||||||
4.58568054 2 5.2000000
|
|
||||||
4 ----- p-f potential -----
|
|
||||||
135.28456622 2 8.9504494
|
|
||||||
21.80650430 2 4.8544394
|
|
||||||
26.56244747 2 10.4000000
|
|
||||||
4.58568054 2 5.2000000
|
|
||||||
4 ----- d-f potential -----
|
|
||||||
54.32972942 2 6.9456968
|
|
||||||
11.15506795 2 3.9705849
|
|
||||||
26.56244747 2 10.4000000
|
|
||||||
4.58568054 2 5.2000000
|
|
||||||
RU-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-28.34061627 2 11.3600000
|
|
||||||
-4.94462923 2 5.6800000
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
209.82297122 2 11.1052693
|
|
||||||
30.65472642 2 5.4147454
|
|
||||||
28.34061627 2 11.3600000
|
|
||||||
4.94462923 2 5.6800000
|
|
||||||
4 ----- p-f potential -----
|
|
||||||
146.33618228 2 9.7712707
|
|
||||||
24.12787723 2 5.0739908
|
|
||||||
28.34061627 2 11.3600000
|
|
||||||
4.94462923 2 5.6800000
|
|
||||||
4 ----- d-f potential -----
|
|
||||||
67.51589667 2 7.6714231
|
|
||||||
9.87010415 2 4.1365647
|
|
||||||
28.34061627 2 11.3600000
|
|
||||||
4.94462923 2 5.6800000
|
|
||||||
RH-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-30.09345572 2 12.3100000
|
|
||||||
-5.21848192 2 6.1600000
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
225.34775353 2 11.7200000
|
|
||||||
32.82318898 2 5.8200000
|
|
||||||
30.09345572 2 12.3100000
|
|
||||||
5.21848192 2 6.1600000
|
|
||||||
4 ----- p-f potential -----
|
|
||||||
158.70941159 2 10.4200000
|
|
||||||
26.44410049 2 5.4500000
|
|
||||||
30.09345572 2 12.3100000
|
|
||||||
5.21848192 2 6.1600000
|
|
||||||
4 ----- d-f potential -----
|
|
||||||
62.75862572 2 8.8200000
|
|
||||||
10.97871947 2 3.8700000
|
|
||||||
30.09345572 2 12.3100000
|
|
||||||
5.21848192 2 6.1600000
|
|
||||||
PD-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-31.92955431 2 13.2700000
|
|
||||||
-5.39821694 2 6.6300000
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
240.22904033 2 12.4300000
|
|
||||||
35.17194347 2 6.1707594
|
|
||||||
31.92955431 2 13.2700000
|
|
||||||
5.39821694 2 6.6300000
|
|
||||||
4 ----- p-f potential -----
|
|
||||||
170.41727605 2 11.0800000
|
|
||||||
28.47213287 2 5.8295541
|
|
||||||
31.92955431 2 13.2700000
|
|
||||||
5.39821694 2 6.6300000
|
|
||||||
4 ----- d-f potential -----
|
|
||||||
69.01384488 2 9.5100000
|
|
||||||
11.75086158 2 4.1397811
|
|
||||||
31.92955431 2 13.2700000
|
|
||||||
5.39821694 2 6.6300000
|
|
||||||
AG-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-33.68992012 2 14.2200000
|
|
||||||
-5.53112021 2 7.1100000
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
255.13936452 2 13.1300000
|
|
||||||
36.86612154 2 6.5100000
|
|
||||||
33.68992012 2 14.2200000
|
|
||||||
5.53112021 2 7.1100000
|
|
||||||
4 ----- p-f potential -----
|
|
||||||
182.18186871 2 11.7400000
|
|
||||||
30.35775148 2 6.2000000
|
|
||||||
33.68992012 2 14.2200000
|
|
||||||
5.53112021 2 7.1100000
|
|
||||||
4 ----- d-f potential -----
|
|
||||||
73.71926087 2 10.2100000
|
|
||||||
12.50211712 2 4.3800000
|
|
||||||
33.68992012 2 14.2200000
|
|
||||||
5.53112021 2 7.1100000
|
|
||||||
CD-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-35.47662555 2 15.1847957
|
|
||||||
-5.61767685 2 7.5923978
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
270.00948324 2 13.8358689
|
|
||||||
38.76730798 2 6.8572704
|
|
||||||
35.47662555 2 15.1847957
|
|
||||||
5.61767685 2 7.5923978
|
|
||||||
4 ----- p-f potential -----
|
|
||||||
193.82962939 2 12.4049710
|
|
||||||
31.89652523 2 6.5677995
|
|
||||||
35.47662555 2 15.1847957
|
|
||||||
5.61767685 2 7.5923978
|
|
||||||
4 ----- d-f potential -----
|
|
||||||
79.19364700 2 10.8969253
|
|
||||||
13.23082674 2 4.6411649
|
|
||||||
35.47662555 2 15.1847957
|
|
||||||
5.61767685 2 7.5923978
|
|
||||||
IN-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-13.72807800 2 12.53905600
|
|
||||||
-18.20686600 2 12.55256100
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
281.12235000 2 15.39282200
|
|
||||||
61.90147000 2 8.05586400
|
|
||||||
13.72807800 2 12.53905600
|
|
||||||
18.20686600 2 12.55256100
|
|
||||||
6 ----- p-f potential -----
|
|
||||||
67.46215400 2 13.92867200
|
|
||||||
134.94925000 2 13.34723400
|
|
||||||
14.74614000 2 7.61413200
|
|
||||||
29.63926200 2 7.31836500
|
|
||||||
13.72807800 2 12.53905600
|
|
||||||
18.20686600 2 12.55256100
|
|
||||||
6 ----- d-f potential -----
|
|
||||||
35.49325400 2 14.03471500
|
|
||||||
53.17877300 2 14.51161600
|
|
||||||
9.17728100 2 5.55055000
|
|
||||||
12.39241000 2 5.05941500
|
|
||||||
13.72807800 2 12.53905600
|
|
||||||
18.20686600 2 12.55256100
|
|
||||||
SN-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-12.57633300 2 12.28234800
|
|
||||||
-16.59594400 2 12.27215000
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
279.98868200 2 17.42041400
|
|
||||||
62.37781000 2 7.63115500
|
|
||||||
12.57633300 2 12.28234800
|
|
||||||
16.59594400 2 12.27215000
|
|
||||||
6 ----- p-f potential -----
|
|
||||||
66.16252300 2 16.13102400
|
|
||||||
132.17439600 2 15.62807700
|
|
||||||
16.33941700 2 7.32560800
|
|
||||||
32.48895900 2 6.94251900
|
|
||||||
12.57633300 2 12.28234800
|
|
||||||
16.59594400 2 12.27215000
|
|
||||||
6 ----- d-f potential -----
|
|
||||||
36.38744100 2 15.51497600
|
|
||||||
54.50784100 2 15.18816000
|
|
||||||
8.69682300 2 5.45602400
|
|
||||||
12.84020800 2 5.36310500
|
|
||||||
12.57633300 2 12.28234800
|
|
||||||
16.59594400 2 12.27215000
|
|
||||||
SB-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-15.36680100 2 14.44497800
|
|
||||||
-20.29613800 2 14.44929500
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
281.07158100 2 16.33086500
|
|
||||||
61.71660400 2 8.55654200
|
|
||||||
15.36680100 2 14.44497800
|
|
||||||
20.29613800 2 14.44929500
|
|
||||||
6 ----- p-f potential -----
|
|
||||||
67.45738000 2 14.47033700
|
|
||||||
134.93350300 2 13.81619400
|
|
||||||
14.71634400 2 8.42492400
|
|
||||||
29.51851200 2 8.09272800
|
|
||||||
15.36680100 2 14.44497800
|
|
||||||
20.29613800 2 14.44929500
|
|
||||||
6 ----- d-f potential -----
|
|
||||||
35.44781500 2 14.88633100
|
|
||||||
53.14346600 2 15.14631900
|
|
||||||
9.17922300 2 5.90826700
|
|
||||||
13.24025300 2 5.59432200
|
|
||||||
15.36680100 2 14.44497800
|
|
||||||
20.29613800 2 14.44929500
|
|
||||||
TE-ECP GEN 28 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
-15.74545000 2 15.20616800
|
|
||||||
-20.74244800 2 15.20170200
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
281.04584300 2 16.81447300
|
|
||||||
61.62065600 2 8.79352600
|
|
||||||
15.74545000 2 15.20616800
|
|
||||||
20.74244800 2 15.20170200
|
|
||||||
6 ----- p-f potential -----
|
|
||||||
67.44946400 2 14.87780100
|
|
||||||
134.90430400 2 14.26973100
|
|
||||||
14.68954700 2 8.72443500
|
|
||||||
29.41506300 2 8.29151500
|
|
||||||
15.74545000 2 15.20616800
|
|
||||||
20.74244800 2 15.20170200
|
|
||||||
6 ----- d-f potential -----
|
|
||||||
35.43205700 2 15.20500800
|
|
||||||
53.13568700 2 15.22584800
|
|
||||||
9.06980200 2 6.07176900
|
|
||||||
13.12230400 2 5.80476000
|
|
||||||
15.74545000 2 15.20616800
|
|
||||||
20.74244800 2 15.20170200
|
|
||||||
I-ECP GEN 28 3
|
|
||||||
4 ----- f-ul potential -----
|
|
||||||
-21.84204000 2 19.45860900
|
|
||||||
-28.46819100 2 19.34926000
|
|
||||||
-0.24371300 2 4.82376700
|
|
||||||
-0.32080400 2 4.88431500
|
|
||||||
7 ----- s-f potential -----
|
|
||||||
49.99429300 2 40.01583500
|
|
||||||
281.02531700 2 17.42974700
|
|
||||||
61.57332600 2 9.00548400
|
|
||||||
21.84204000 2 19.45860900
|
|
||||||
28.46819100 2 19.34926000
|
|
||||||
0.24371300 2 4.82376700
|
|
||||||
0.32080400 2 4.88431500
|
|
||||||
8 ----- p-f potential -----
|
|
||||||
67.44284100 2 15.35546600
|
|
||||||
134.88113700 2 14.97183300
|
|
||||||
14.67505100 2 8.96016400
|
|
||||||
29.37566600 2 8.25909600
|
|
||||||
21.84204000 2 19.45860900
|
|
||||||
28.46819100 2 19.34926000
|
|
||||||
0.24371300 2 4.82376700
|
|
||||||
0.32080400 2 4.88431500
|
|
||||||
10 ----- d-f potential -----
|
|
||||||
35.43952900 2 15.06890800
|
|
||||||
53.17605700 2 14.55532200
|
|
||||||
9.06719500 2 6.71864700
|
|
||||||
13.20693700 2 6.45639300
|
|
||||||
0.08933500 2 1.19177900
|
|
||||||
0.05238000 2 1.29115700
|
|
||||||
21.84204000 2 19.45860900
|
|
||||||
28.46819100 2 19.34926000
|
|
||||||
0.24371300 2 4.82376700
|
|
||||||
0.32080400 2 4.88431500
|
|
||||||
XE-ECP GEN 28 3
|
|
||||||
4 ----- f-ul potential -----
|
|
||||||
-23.08929500 2 20.88155700
|
|
||||||
-30.07447500 2 20.78344300
|
|
||||||
-0.28822700 2 5.25338900
|
|
||||||
-0.38692400 2 5.36118800
|
|
||||||
7 ----- s-f potential -----
|
|
||||||
49.99796200 2 40.00518400
|
|
||||||
281.01330300 2 17.81221400
|
|
||||||
61.53825500 2 9.30415000
|
|
||||||
23.08929500 2 20.88155700
|
|
||||||
30.07447500 2 20.78344300
|
|
||||||
0.28822700 2 5.25338900
|
|
||||||
0.38692400 2 5.36118800
|
|
||||||
8 ----- p-f potential -----
|
|
||||||
67.43914200 2 15.70177200
|
|
||||||
134.87471100 2 15.25860800
|
|
||||||
14.66330000 2 9.29218400
|
|
||||||
29.35473000 2 8.55900300
|
|
||||||
23.08929500 2 20.88155700
|
|
||||||
30.07447500 2 20.78344300
|
|
||||||
0.28822700 2 5.25338900
|
|
||||||
0.38692400 2 5.36118800
|
|
||||||
10 ----- d-f potential -----
|
|
||||||
35.43690800 2 15.18560000
|
|
||||||
53.19577200 2 14.28450000
|
|
||||||
9.04623200 2 7.12188900
|
|
||||||
13.22368100 2 6.99196300
|
|
||||||
0.08485300 2 0.62394600
|
|
||||||
0.04415500 2 0.64728400
|
|
||||||
23.08929500 2 20.88155700
|
|
||||||
30.07447500 2 20.78344300
|
|
||||||
0.28822700 2 5.25338900
|
|
||||||
0.38692400 2 5.36118800
|
|
||||||
CS-ECP GEN 46 3
|
|
||||||
1 ----- f-ul potential -----
|
|
||||||
-28.8843090 2 3.1232690
|
|
||||||
3 ----- s-f potential -----
|
|
||||||
84.5477300 2 4.0797500
|
|
||||||
16.6541730 2 2.4174060
|
|
||||||
28.8843090 2 3.1232690
|
|
||||||
3 ----- p-f potential -----
|
|
||||||
157.0490590 2 5.5140800
|
|
||||||
26.4233070 2 2.1603160
|
|
||||||
28.8843090 2 3.1232690
|
|
||||||
3 ----- d-f potential -----
|
|
||||||
13.1727530 2 1.8074100
|
|
||||||
3.3428330 2 0.8581820
|
|
||||||
28.8843090 2 3.1232690
|
|
||||||
BA-ECP GEN 46 3
|
|
||||||
1 ----- f-ul potential -----
|
|
||||||
-33.4731740 2 3.5894650
|
|
||||||
3 ----- s-f potential -----
|
|
||||||
427.8458160 2 9.5269860
|
|
||||||
204.4175300 2 4.4875100
|
|
||||||
33.4731740 2 3.5894650
|
|
||||||
3 ----- p-f potential -----
|
|
||||||
293.6058640 2 8.3159300
|
|
||||||
294.1933160 2 4.2922170
|
|
||||||
33.4731740 2 3.5894650
|
|
||||||
3 ----- d-f potential -----
|
|
||||||
112.5504020 2 5.9161080
|
|
||||||
181.7826210 2 2.8748420
|
|
||||||
33.4731740 2 3.5894650
|
|
||||||
LA-ECP GEN 46 3
|
|
||||||
1 ----- f-ul potential -----
|
|
||||||
-36.0100160 2 4.0286000
|
|
||||||
3 ----- s-f potential -----
|
|
||||||
91.9321770 2 3.3099000
|
|
||||||
-3.7887640 2 1.6550000
|
|
||||||
36.0100160 2 4.0286000
|
|
||||||
3 ----- p-f potential -----
|
|
||||||
63.7594860 2 2.8368000
|
|
||||||
-0.6479580 2 1.4184000
|
|
||||||
36.0100160 2 4.0286000
|
|
||||||
3 ----- d-f potential -----
|
|
||||||
36.1161730 2 2.0213000
|
|
||||||
0.2191140 2 1.0107000
|
|
||||||
36.0100160 2 4.0286000
|
|
||||||
CE-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
580.08345700 2 20.13782900
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
310.30283300 2 15.99848200
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
167.81394400 2 14.97418700
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-49.39022900 2 23.40245500
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-21.33187900 2 16.57055300
|
|
||||||
PR-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
577.57312200 2 20.76627800
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
295.78584600 2 16.07844800
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
150.86705500 2 14.70508900
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-48.73676600 2 23.37896900
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-22.32948800 2 17.44713800
|
|
||||||
ND-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
574.37098000 2 21.35226700
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
280.94644000 2 16.11926500
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
138.67062700 2 14.49410300
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-47.52266800 2 23.18386000
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-23.34458700 2 18.34417400
|
|
||||||
PM-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
575.39574900 2 21.94286500
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
281.70451400 2 16.55516100
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
123.52473700 2 13.96030800
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-50.74151100 2 24.03354600
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-24.37251000 2 19.26024500
|
|
||||||
SM-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
572.98533200 2 22.34447100
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
272.35914500 2 16.69459000
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
115.29390000 2 13.72770500
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-51.10839200 2 24.05909200
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-25.42188500 2 20.19724900
|
|
||||||
EU-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
607.65933100 2 23.47138400
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
264.38547600 2 16.77247900
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
115.38137500 2 13.98134300
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-49.40079400 2 23.96288800
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-26.74827300 2 21.23245800
|
|
||||||
GD-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
637.20086900 2 24.60215100
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
261.68960100 2 16.88925000
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
106.85653300 2 13.64335800
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-50.68359000 2 24.12691700
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-27.57963000 2 22.13188700
|
|
||||||
TB-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
668.59715500 2 24.95295600
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
266.98047500 2 17.61089900
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
97.50659600 2 12.97600900
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-52.17575700 2 24.24886900
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-28.69426800 2 23.13067200
|
|
||||||
DY-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
705.67122100 2 26.42958600
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
254.86698900 2 17.31703400
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
95.04518700 2 12.91359900
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-54.57409300 2 24.90787800
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-29.82827700 2 24.14875300
|
|
||||||
HO-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
755.70313600 2 28.39725700
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
253.55199800 2 17.43863300
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
89.63567700 2 12.43421200
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-55.48203600 2 25.38701000
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-30.99112500 2 25.18850100
|
|
||||||
ER-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
800.95287600 2 29.79859200
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
262.01986900 2 18.11423700
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
80.17055200 2 11.36958700
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-42.33628500 2 21.82123300
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-32.18527800 2 26.25073500
|
|
||||||
TM-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
845.51074300 2 31.14412200
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
258.58523900 2 18.09235300
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
80.72905900 2 11.46915900
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-48.70126600 2 23.60554400
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-33.39549600 2 27.32978100
|
|
||||||
YB-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
891.01377700 2 32.42448400
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
264.03695300 2 18.65623200
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
73.92391900 2 10.49022200
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-39.59217300 2 20.77418300
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-34.63863800 2 28.43102800
|
|
||||||
LU-ECP GEN 28 5
|
|
||||||
1 ----- h-ul potential -----
|
|
||||||
0.00000000 2 1.00000000
|
|
||||||
1 ----- s-h potential -----
|
|
||||||
989.99558400 2 35.16209700
|
|
||||||
1 ----- p-h potential -----
|
|
||||||
278.86565200 2 19.46440200
|
|
||||||
1 ----- d-h potential -----
|
|
||||||
71.00917800 2 10.00686500
|
|
||||||
1 ----- f-h potential -----
|
|
||||||
-47.40589000 2 23.51793200
|
|
||||||
1 ----- g-h potential -----
|
|
||||||
-35.55714600 2 29.41223800
|
|
||||||
HF-ECP GEN 60 3
|
|
||||||
1 ----- f-ul potential -----
|
|
||||||
10.04672251 2 1.78576984
|
|
||||||
3 ----- s-f potential -----
|
|
||||||
1499.28471073 2 14.76995900
|
|
||||||
40.28210136 2 7.38497940
|
|
||||||
-10.04672251 2 1.78576984
|
|
||||||
3 ----- p-f potential -----
|
|
||||||
397.73300533 2 9.84948950
|
|
||||||
19.31640586 2 4.92474450
|
|
||||||
-10.04672251 2 1.78576984
|
|
||||||
3 ----- d-f potential -----
|
|
||||||
101.32980526 2 6.09675640
|
|
||||||
5.87343821 2 3.04837820
|
|
||||||
-10.04672251 2 1.78576984
|
|
||||||
TA-ECP GEN 60 3
|
|
||||||
1 ----- f-ul potential -----
|
|
||||||
12.01796094 2 2.01788111
|
|
||||||
3 ----- s-f potential -----
|
|
||||||
1345.88064703 2 14.54640770
|
|
||||||
36.76680620 2 7.27320380
|
|
||||||
-12.01796094 2 2.01788111
|
|
||||||
3 ----- p-f potential -----
|
|
||||||
378.42530145 2 9.93556529
|
|
||||||
22.29309086 2 4.96778243
|
|
||||||
-12.01796094 2 2.01788111
|
|
||||||
3 ----- d-f potential -----
|
|
||||||
104.88395571 2 6.34737691
|
|
||||||
8.75584805 2 3.17368846
|
|
||||||
-12.01796094 2 2.01788111
|
|
||||||
W-ECP GEN 60 3
|
|
||||||
1 ----- f-ul potential -----
|
|
||||||
14.15257947 2 2.25888846
|
|
||||||
3 ----- s-f potential -----
|
|
||||||
1192.39588226 2 14.32285640
|
|
||||||
32.52293315 2 7.16142810
|
|
||||||
-14.15257947 2 2.25888846
|
|
||||||
3 ----- p-f potential -----
|
|
||||||
359.03196711 2 10.02164110
|
|
||||||
24.03038019 2 5.01082040
|
|
||||||
-14.15257947 2 2.25888846
|
|
||||||
3 ----- d-f potential -----
|
|
||||||
108.30134897 2 6.59799743
|
|
||||||
10.98252827 2 3.29899871
|
|
||||||
-14.15257947 2 2.25888846
|
|
||||||
RE-ECP GEN 60 3
|
|
||||||
1 ----- f-ul potential -----
|
|
||||||
16.44985227 2 2.50865059
|
|
||||||
3 ----- s-f potential -----
|
|
||||||
1038.95157226 2 14.09930510
|
|
||||||
29.56173830 2 7.04965250
|
|
||||||
-16.44985227 2 2.50865059
|
|
||||||
3 ----- p-f potential -----
|
|
||||||
339.54350965 2 10.10771690
|
|
||||||
24.91369646 2 5.05385830
|
|
||||||
-16.44985227 2 2.50865059
|
|
||||||
3 ----- d-f potential -----
|
|
||||||
111.69965275 2 6.84861794
|
|
||||||
12.62432927 2 3.42430897
|
|
||||||
-16.44985227 2 2.50865059
|
|
||||||
OS-ECP GEN 60 3
|
|
||||||
1 ----- f-ul potential -----
|
|
||||||
18.90945701 2 2.76707510
|
|
||||||
3 ----- s-f potential -----
|
|
||||||
885.40571914 2 13.87575390
|
|
||||||
25.96704014 2 6.93787690
|
|
||||||
-18.90945701 2 2.76707510
|
|
||||||
3 ----- p-f potential -----
|
|
||||||
320.08390185 2 10.19379260
|
|
||||||
26.14876493 2 5.09689620
|
|
||||||
-18.90945701 2 2.76707510
|
|
||||||
3 ----- d-f potential -----
|
|
||||||
115.04484313 2 7.09923846
|
|
||||||
13.62257457 2 3.54961923
|
|
||||||
-18.90945701 2 2.76707510
|
|
||||||
IR-ECP GEN 60 3
|
|
||||||
1 ----- f-ul potential -----
|
|
||||||
21.53103107 2 3.03407192
|
|
||||||
3 ----- s-f potential -----
|
|
||||||
732.26919978 2 13.65220260
|
|
||||||
26.48472087 2 6.82610130
|
|
||||||
-21.53103107 2 3.03407192
|
|
||||||
3 ----- p-f potential -----
|
|
||||||
299.48947357 2 10.27986840
|
|
||||||
26.46623354 2 5.13993410
|
|
||||||
-21.53103107 2 3.03407192
|
|
||||||
3 ----- d-f potential -----
|
|
||||||
124.45759451 2 7.34985897
|
|
||||||
14.03599518 2 3.67492949
|
|
||||||
-21.53103107 2 3.03407192
|
|
||||||
PT-ECP GEN 60 3
|
|
||||||
1 ----- f-ul potential -----
|
|
||||||
24.31437573 2 3.30956857
|
|
||||||
3 ----- s-f potential -----
|
|
||||||
579.22386092 2 13.42865130
|
|
||||||
29.66949062 2 6.71432560
|
|
||||||
-24.31437573 2 3.30956857
|
|
||||||
3 ----- p-f potential -----
|
|
||||||
280.86077422 2 10.36594420
|
|
||||||
26.74538204 2 5.18297210
|
|
||||||
-24.31437573 2 3.30956857
|
|
||||||
3 ----- d-f potential -----
|
|
||||||
120.39644429 2 7.60047949
|
|
||||||
15.81092058 2 3.80023974
|
|
||||||
-24.31437573 2 3.30956857
|
|
||||||
AU-ECP GEN 60 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
30.49008890 2 4.78982000
|
|
||||||
5.17107381 2 2.39491000
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
426.84667920 2 13.20510000
|
|
||||||
37.00708285 2 6.60255000
|
|
||||||
-30.49008890 2 4.78982000
|
|
||||||
-5.17107381 2 2.39491000
|
|
||||||
4 ----- p-f potential -----
|
|
||||||
261.19958038 2 10.45202000
|
|
||||||
26.96249604 2 5.22601000
|
|
||||||
-30.49008890 2 4.78982000
|
|
||||||
-5.17107381 2 2.39491000
|
|
||||||
4 ----- d-f potential -----
|
|
||||||
124.79066561 2 7.85110000
|
|
||||||
16.30072573 2 3.92555000
|
|
||||||
-30.49008890 2 4.78982000
|
|
||||||
-5.17107381 2 2.39491000
|
|
||||||
HG-ECP GEN 60 3
|
|
||||||
1 ----- f-ul potential -----
|
|
||||||
30.36499643 2 3.88579112
|
|
||||||
3 ----- s-f potential -----
|
|
||||||
275.73721174 2 12.98154870
|
|
||||||
49.08921249 2 6.49077440
|
|
||||||
-30.36499643 2 3.88579112
|
|
||||||
3 ----- p-f potential -----
|
|
||||||
241.54007398 2 10.53809580
|
|
||||||
27.39659081 2 5.26904790
|
|
||||||
-30.36499643 2 3.88579112
|
|
||||||
3 ----- d-f potential -----
|
|
||||||
127.86700761 2 8.10172051
|
|
||||||
16.60831151 2 4.05086026
|
|
||||||
-30.36499643 2 3.88579112
|
|
||||||
TL-ECP GEN 60 3
|
|
||||||
4 ----- f-ul potential -----
|
|
||||||
15.82548800 2 5.62639900
|
|
||||||
21.10402100 2 5.54895200
|
|
||||||
2.91512700 2 2.87494600
|
|
||||||
3.89690300 2 2.82145100
|
|
||||||
6 ----- s-f potential -----
|
|
||||||
281.28466300 2 12.16780500
|
|
||||||
62.43425100 2 8.29490900
|
|
||||||
-15.82548800 2 5.62639900
|
|
||||||
-21.10402100 2 5.54895200
|
|
||||||
-2.91512700 2 2.87494600
|
|
||||||
-3.89690300 2 2.82145100
|
|
||||||
8 ----- p-f potential -----
|
|
||||||
4.63340800 2 7.15149200
|
|
||||||
9.34175600 2 5.17286500
|
|
||||||
72.29925300 2 9.89107200
|
|
||||||
144.55803700 2 9.00339100
|
|
||||||
-15.82548800 2 5.62639900
|
|
||||||
-21.10402100 2 5.54895200
|
|
||||||
-2.91512700 2 2.87494600
|
|
||||||
-3.89690300 2 2.82145100
|
|
||||||
8 ----- d-f potential -----
|
|
||||||
35.94303900 2 7.13021800
|
|
||||||
53.90959300 2 6.92690600
|
|
||||||
10.38193900 2 5.41757000
|
|
||||||
15.58382200 2 5.13868100
|
|
||||||
-15.82548800 2 5.62639900
|
|
||||||
-21.10402100 2 5.54895200
|
|
||||||
-2.91512700 2 2.87494600
|
|
||||||
-3.89690300 2 2.82145100
|
|
||||||
PB-ECP GEN 60 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
12.20989200 2 3.88751200
|
|
||||||
16.19029100 2 3.81196300
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
281.28549900 2 12.29630300
|
|
||||||
62.52021700 2 8.63263400
|
|
||||||
-12.20989200 2 3.88751200
|
|
||||||
-16.19029100 2 3.81196300
|
|
||||||
6 ----- p-f potential -----
|
|
||||||
72.27689700 2 10.24179000
|
|
||||||
144.59108300 2 8.92417600
|
|
||||||
4.75869300 2 6.58134200
|
|
||||||
9.94062100 2 6.25540300
|
|
||||||
-12.20989200 2 3.88751200
|
|
||||||
-16.19029100 2 3.81196300
|
|
||||||
6 ----- d-f potential -----
|
|
||||||
35.84850700 2 7.75433600
|
|
||||||
53.72434200 2 7.72028100
|
|
||||||
10.11525600 2 4.97026400
|
|
||||||
14.83373100 2 4.56378900
|
|
||||||
-12.20989200 2 3.88751200
|
|
||||||
-16.19029100 2 3.81196300
|
|
||||||
BI-ECP GEN 60 3
|
|
||||||
2 ----- f-ul potential -----
|
|
||||||
13.71338300 2 4.21454600
|
|
||||||
18.19430800 2 4.13340000
|
|
||||||
4 ----- s-f potential -----
|
|
||||||
283.26422700 2 13.04309000
|
|
||||||
62.47195900 2 8.22168200
|
|
||||||
-13.71338300 2 4.21454600
|
|
||||||
-18.19430800 2 4.13340000
|
|
||||||
6 ----- p-f potential -----
|
|
||||||
72.00149900 2 10.46777700
|
|
||||||
144.00227700 2 9.11890100
|
|
||||||
5.00794500 2 6.75479100
|
|
||||||
9.99155000 2 6.25259200
|
|
||||||
-13.71338300 2 4.21454600
|
|
||||||
-18.19430800 2 4.13340000
|
|
||||||
6 ----- d-f potential -----
|
|
||||||
36.39625900 2 8.08147400
|
|
||||||
54.59766400 2 7.89059500
|
|
||||||
9.98429400 2 4.95555600
|
|
||||||
14.98148500 2 4.70455900
|
|
||||||
-13.71338300 2 4.21454600
|
|
||||||
-18.19430800 2 4.13340000
|
|
||||||
PO-ECP GEN 60 3
|
|
||||||
4 ----- f-ul potential -----
|
|
||||||
17.42829500 2 5.01327000
|
|
||||||
23.38035300 2 4.98464000
|
|
||||||
0.16339200 2 1.32676000
|
|
||||||
0.32456600 2 1.52875800
|
|
||||||
6 ----- s-f potential -----
|
|
||||||
283.24470600 2 13.27722700
|
|
||||||
62.39646100 2 8.39951800
|
|
||||||
-17.42829500 2 5.01327000
|
|
||||||
-23.38035300 2 4.98464000
|
|
||||||
-0.16339200 2 1.32676000
|
|
||||||
-0.32456600 2 1.52875800
|
|
||||||
8 ----- p-f potential -----
|
|
||||||
71.99171600 2 10.66568200
|
|
||||||
143.97187100 2 9.28375300
|
|
||||||
4.94961500 2 6.87274900
|
|
||||||
9.74049900 2 6.32615000
|
|
||||||
-17.42829500 2 5.01327000
|
|
||||||
-23.38035300 2 4.98464000
|
|
||||||
-0.16339200 2 1.32676000
|
|
||||||
-0.32456600 2 1.52875800
|
|
||||||
8 ----- d-f potential -----
|
|
||||||
36.37838300 2 8.21486600
|
|
||||||
54.56271500 2 8.00869600
|
|
||||||
9.88949900 2 5.05522700
|
|
||||||
14.69387700 2 4.78255300
|
|
||||||
-17.42829500 2 5.01327000
|
|
||||||
-23.38035300 2 4.98464000
|
|
||||||
-0.16339200 2 1.32676000
|
|
||||||
-0.32456600 2 1.52875800
|
|
||||||
AT-ECP GEN 60 3
|
|
||||||
4 ----- f-ul potential -----
|
|
||||||
19.87019800 2 5.81216300
|
|
||||||
26.41645200 2 5.75371500
|
|
||||||
0.99497000 2 2.51347200
|
|
||||||
1.49070100 2 2.53626100
|
|
||||||
7 ----- s-f potential -----
|
|
||||||
49.95715800 2 30.20083200
|
|
||||||
283.21037100 2 13.61230600
|
|
||||||
62.28105200 2 8.52934000
|
|
||||||
-19.87019800 2 5.81216300
|
|
||||||
-26.41645200 2 5.75371500
|
|
||||||
-0.99497000 2 2.51347200
|
|
||||||
-1.49070100 2 2.53626100
|
|
||||||
8 ----- p-f potential -----
|
|
||||||
71.98237100 2 10.85406500
|
|
||||||
143.90353200 2 9.46822900
|
|
||||||
4.87175900 2 7.03111400
|
|
||||||
8.98305900 2 6.14385800
|
|
||||||
-19.87019800 2 5.81216300
|
|
||||||
-26.41645200 2 5.75371500
|
|
||||||
-0.99497000 2 2.51347200
|
|
||||||
-1.49070100 2 2.53626100
|
|
||||||
8 ----- d-f potential -----
|
|
||||||
36.36323700 2 8.31351500
|
|
||||||
54.54897000 2 7.99896500
|
|
||||||
9.77628500 2 5.17996600
|
|
||||||
14.26475500 2 4.94222600
|
|
||||||
-19.87019800 2 5.81216300
|
|
||||||
-26.41645200 2 5.75371500
|
|
||||||
-0.99497000 2 2.51347200
|
|
||||||
-1.49070100 2 2.53626100
|
|
||||||
RN-ECP GEN 60 3
|
|
||||||
4 ----- f-ul potential -----
|
|
||||||
21.79729000 2 6.34857100
|
|
||||||
28.94680500 2 6.29594900
|
|
||||||
1.44736500 2 2.88211800
|
|
||||||
2.17796400 2 2.90804800
|
|
||||||
7 ----- s-f potential -----
|
|
||||||
49.96555100 2 30.15124200
|
|
||||||
283.07000000 2 14.52124100
|
|
||||||
62.00287000 2 8.05203800
|
|
||||||
-21.79729000 2 6.34857100
|
|
||||||
-28.94680500 2 6.29594900
|
|
||||||
-1.44736500 2 2.88211800
|
|
||||||
-2.17796400 2 2.90804800
|
|
||||||
8 ----- p-f potential -----
|
|
||||||
71.96911900 2 11.00994200
|
|
||||||
143.86055900 2 9.61762500
|
|
||||||
4.71476100 2 7.33600800
|
|
||||||
9.01306500 2 6.40625300
|
|
||||||
-21.79729000 2 6.34857100
|
|
||||||
-28.94680500 2 6.29594900
|
|
||||||
-1.44736500 2 2.88211800
|
|
||||||
-2.17796400 2 2.90804800
|
|
||||||
8 ----- d-f potential -----
|
|
||||||
36.36836500 2 8.36922000
|
|
||||||
54.55176100 2 8.11697500
|
|
||||||
9.63448700 2 5.35365600
|
|
||||||
14.38790200 2 5.09721200
|
|
||||||
-21.79729000 2 6.34857100
|
|
||||||
-28.94680500 2 6.29594900
|
|
||||||
-1.44736500 2 2.88211800
|
|
||||||
-2.17796400 2 2.90804800
|
|
||||||
$END
|
|
263
data/pseudo/ncsu
Normal file
263
data/pseudo/ncsu
Normal file
@ -0,0 +1,263 @@
|
|||||||
|
H GEN 0 1
|
||||||
|
3
|
||||||
|
1.00000000000000 1 21.24359508259891
|
||||||
|
21.24359508259891 3 21.24359508259891
|
||||||
|
-10.85192405303825 2 21.77696655044365
|
||||||
|
1
|
||||||
|
0.00000000000000 2 1.000000000000000
|
||||||
|
|
||||||
|
B GEN 2 1
|
||||||
|
3
|
||||||
|
3.00000 1 31.49298
|
||||||
|
94.47895 3 22.56509
|
||||||
|
-9.74800 2 8.64669
|
||||||
|
1
|
||||||
|
20.74800 2 4.06246
|
||||||
|
|
||||||
|
C GEN 2 1
|
||||||
|
3
|
||||||
|
4.00000 1 14.43502
|
||||||
|
57.74008 3 8.39889
|
||||||
|
-25.81955 2 7.38188
|
||||||
|
1
|
||||||
|
52.13345 2 7.76079
|
||||||
|
|
||||||
|
N GEN 2 1
|
||||||
|
6
|
||||||
|
3.25000 1 12.91881
|
||||||
|
1.75000 1 9.22825
|
||||||
|
41.98612 3 12.96581
|
||||||
|
16.14945 3 8.05477
|
||||||
|
-26.09522 2 12.54876
|
||||||
|
-10.32626 2 7.53360
|
||||||
|
2
|
||||||
|
34.77692 2 9.41609
|
||||||
|
15.20330 2 8.16694
|
||||||
|
|
||||||
|
O GEN 2 1
|
||||||
|
3
|
||||||
|
6.000000 1 12.30997
|
||||||
|
73.85984 3 14.76962
|
||||||
|
-47.87600 2 13.71419
|
||||||
|
1
|
||||||
|
85.86406 2 13.65512
|
||||||
|
|
||||||
|
F GEN 2 1
|
||||||
|
3
|
||||||
|
7.0 1 11.3954401213
|
||||||
|
79.7680808491 3 10.49201883
|
||||||
|
-49.4990068225 2 10.2868054098
|
||||||
|
1
|
||||||
|
51.3934743997 2 11.3903478843
|
||||||
|
|
||||||
|
Na GEN 10 2
|
||||||
|
3
|
||||||
|
1.000000 1 4.311678
|
||||||
|
4.311678 3 1.925689
|
||||||
|
-2.083137 2 1.549498
|
||||||
|
2
|
||||||
|
6.234064 2 5.377666
|
||||||
|
9.075931 2 1.408414
|
||||||
|
2
|
||||||
|
3.232724 2 1.379949
|
||||||
|
2.494079 2 0.862453
|
||||||
|
|
||||||
|
Mg GEN 10 2
|
||||||
|
3
|
||||||
|
2.000000 1 6.048538
|
||||||
|
12.097075 3 2.796989
|
||||||
|
-17.108313 2 2.547408
|
||||||
|
2
|
||||||
|
6.428631 2 5.936017
|
||||||
|
14.195491 2 1.592891
|
||||||
|
2
|
||||||
|
3.315069 2 1.583969
|
||||||
|
4.403025 2 1.077297
|
||||||
|
|
||||||
|
Al GEN 2 1
|
||||||
|
3
|
||||||
|
11.000000 1 11.062056
|
||||||
|
121.682619 3 12.369778
|
||||||
|
-82.624567 2 11.965444
|
||||||
|
2
|
||||||
|
25.157259 2 81.815564
|
||||||
|
113.067525 2 24.522883
|
||||||
|
|
||||||
|
Si GEN 10 2
|
||||||
|
3
|
||||||
|
4.000000 1 5.168316
|
||||||
|
20.673264 3 8.861690
|
||||||
|
-14.818174 2 3.933474
|
||||||
|
2
|
||||||
|
14.832760 2 9.447023
|
||||||
|
26.349664 2 2.553812
|
||||||
|
2
|
||||||
|
7.621400 2 3.660001
|
||||||
|
10.331583 2 1.903653
|
||||||
|
|
||||||
|
P GEN 2 1
|
||||||
|
3
|
||||||
|
13.000000 1 15.073300
|
||||||
|
195.952906 3 18.113176
|
||||||
|
-117.611086 2 17.371539
|
||||||
|
2
|
||||||
|
25.197230 2 101.982019
|
||||||
|
189.426261 2 37.485881
|
||||||
|
|
||||||
|
S GEN 2 1
|
||||||
|
3
|
||||||
|
14.000000 1 17.977612
|
||||||
|
251.686565 3 20.435964
|
||||||
|
-135.538891 2 19.796579
|
||||||
|
2
|
||||||
|
25.243283 2 111.936344
|
||||||
|
227.060768 2 43.941844
|
||||||
|
|
||||||
|
Cl GEN 2 1
|
||||||
|
3
|
||||||
|
15.000000 1 22.196266
|
||||||
|
332.943994 3 26.145117
|
||||||
|
-161.999982 2 25.015118
|
||||||
|
2
|
||||||
|
26.837357 2 124.640433
|
||||||
|
277.296696 2 52.205433
|
||||||
|
|
||||||
|
Ar GEN 2 1
|
||||||
|
3
|
||||||
|
16.000000 1 23.431337
|
||||||
|
374.901386 3 26.735872
|
||||||
|
-178.039517 2 26.003325
|
||||||
|
2
|
||||||
|
25.069215 2 135.620522
|
||||||
|
332.151842 2 60.471053
|
||||||
|
|
||||||
|
Sc GEN 10 2
|
||||||
|
4
|
||||||
|
11.00000000 1 16.02394388
|
||||||
|
176.26338271 3 14.08647403
|
||||||
|
-83.68149599 2 11.93985121
|
||||||
|
0.43282764 2 3.69440111
|
||||||
|
2
|
||||||
|
153.96530175 2 11.49466541
|
||||||
|
14.93675657 2 5.01031394
|
||||||
|
2
|
||||||
|
97.21725690 2 11.45126730
|
||||||
|
10.81704018 2 4.76798446
|
||||||
|
|
||||||
|
Ti GEN 10 2
|
||||||
|
4
|
||||||
|
12.00000000 1 18.41366202
|
||||||
|
220.96394426 3 15.92292414
|
||||||
|
-94.29025824 2 13.65000623
|
||||||
|
0.09791142 2 5.09555210
|
||||||
|
2
|
||||||
|
173.94657235 2 12.70580613
|
||||||
|
18.83768333 2 6.11178551
|
||||||
|
2
|
||||||
|
111.45672882 2 12.64091929
|
||||||
|
11.17702682 2 5.35437415
|
||||||
|
|
||||||
|
V GEN 10 2
|
||||||
|
4
|
||||||
|
13.00000000 1 20.32168914
|
||||||
|
264.18195885 3 19.59698040
|
||||||
|
-115.29293208 2 17.33147348
|
||||||
|
-0.66288726 2 5.12320657
|
||||||
|
2
|
||||||
|
195.56713891 2 15.12502150
|
||||||
|
22.88642834 2 6.29898914
|
||||||
|
2
|
||||||
|
126.42119500 2 15.93855113
|
||||||
|
16.03597127 2 5.74006266
|
||||||
|
|
||||||
|
Cr GEN 10 2
|
||||||
|
4
|
||||||
|
14.00000000 1 18.28091074
|
||||||
|
255.93275041 3 17.09800655
|
||||||
|
-132.01826317 2 16.72267276
|
||||||
|
-0.77388761 2 5.02865105
|
||||||
|
2
|
||||||
|
219.48146209 2 16.90078760
|
||||||
|
28.07933176 2 7.33662150
|
||||||
|
2
|
||||||
|
139.98396871 2 17.31974516
|
||||||
|
19.54835786 2 6.92409757
|
||||||
|
|
||||||
|
Mn GEN 10 2
|
||||||
|
4
|
||||||
|
15.00000000 1 21.91937433
|
||||||
|
328.79061500 3 21.35527127
|
||||||
|
-162.05172805 2 21.27162653
|
||||||
|
-1.82694272 2 7.93913962
|
||||||
|
2
|
||||||
|
244.66870492 2 18.92044965
|
||||||
|
33.54162717 2 8.32764757
|
||||||
|
2
|
||||||
|
162.35033685 2 20.17347020
|
||||||
|
24.17956695 2 7.80047874
|
||||||
|
|
||||||
|
Fe GEN 10 2
|
||||||
|
4
|
||||||
|
16.00000000 1 23.22091713
|
||||||
|
371.53467417 3 23.54714679
|
||||||
|
-181.22603445 2 23.47256344
|
||||||
|
-2.37305236 2 9.85238815
|
||||||
|
2
|
||||||
|
277.50032547 2 22.21062697
|
||||||
|
46.20495585 2 9.51515800
|
||||||
|
2
|
||||||
|
194.99875056 2 24.57000871
|
||||||
|
31.67945132 2 8.86648776
|
||||||
|
|
||||||
|
Co GEN 10 2
|
||||||
|
4
|
||||||
|
17.00000000 1 25.00124115
|
||||||
|
425.02109971 3 22.83490096
|
||||||
|
-195.48211282 2 23.47468155
|
||||||
|
-2.81572866 2 10.33794825
|
||||||
|
2
|
||||||
|
271.77708486 2 23.41427030
|
||||||
|
54.26461121 2 10.76931694
|
||||||
|
2
|
||||||
|
201.53430745 2 25.47446316
|
||||||
|
38.99231927 2 10.68404901
|
||||||
|
|
||||||
|
Ni GEN 10 2
|
||||||
|
4
|
||||||
|
18.000 1 2.82630001015327e+01
|
||||||
|
508.7340018275886 3 2.69360254587070e+01
|
||||||
|
-2.20099999296390e+02 2 2.70860075292970e+01
|
||||||
|
-2.13493270999809e+00 2 1.22130001295874e+01
|
||||||
|
2
|
||||||
|
3.21240002430625e+02 2 2.64320193944270e+01
|
||||||
|
6.03470084610628e+01 2 1.17489696842121e+01
|
||||||
|
2
|
||||||
|
2.36539998999428e+02 2 2.94929998193907e+01
|
||||||
|
4.43969887908906e+01 2 1.15569831458722e+01
|
||||||
|
|
||||||
|
Cu GEN 10 2
|
||||||
|
4
|
||||||
|
19.00000000 1 31.53811263
|
||||||
|
599.22413997 3 31.06925531
|
||||||
|
-244.68915484 2 30.59035868
|
||||||
|
-1.29349525 2 14.05141063
|
||||||
|
2
|
||||||
|
370.71371824 2 29.35562242
|
||||||
|
66.27560813 2 12.77235919
|
||||||
|
2
|
||||||
|
271.66281028 2 33.51694543
|
||||||
|
49.76265057 2 12.52471484
|
||||||
|
|
||||||
|
Zn GEN 10 2
|
||||||
|
4
|
||||||
|
20.00000000 1 35.80797616
|
||||||
|
716.15952323 3 34.53646083
|
||||||
|
-204.68393323 2 28.62830178
|
||||||
|
0.76026614 2 7.96239682
|
||||||
|
2
|
||||||
|
431.70804302 2 35.02141356
|
||||||
|
95.87640437 2 14.63498691
|
||||||
|
2
|
||||||
|
313.57770563 2 42.22979234
|
||||||
|
74.01270048 2 14.57429304
|
||||||
|
|
@ -14,7 +14,7 @@ help:
|
|||||||
.PHONY: help Makefile auto
|
.PHONY: help Makefile auto
|
||||||
|
|
||||||
auto:
|
auto:
|
||||||
cd source ; python3 auto_generate.py
|
cd source ; python2 auto_generate.py
|
||||||
|
|
||||||
# Catch-all target: route all unknown targets to Sphinx using the new
|
# Catch-all target: route all unknown targets to Sphinx using the new
|
||||||
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
|
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
|
||||||
|
2
docs/ref
2
docs/ref
@ -20,5 +20,5 @@ Then, to reference for "myref" just type :ref:`myref`
|
|||||||
or use `IRPF90`_ and define
|
or use `IRPF90`_ and define
|
||||||
_IRPF90: http://irpf90.ups-tlse.fr
|
_IRPF90: http://irpf90.ups-tlse.fr
|
||||||
somewhere
|
somewhere
|
||||||
* References of published results with QP should be added into docs/source/references.bib in bibtex
|
* References of published results with QP should be added into docs/source/research.bib in bibtex
|
||||||
format
|
format
|
||||||
|
@ -1,2 +1,2 @@
|
|||||||
sphinxcontrib-bibtex
|
sphinxcontrib-bibtex==0.4.0
|
||||||
sphinx-rtd-theme
|
sphinx-rtd-theme==0.4.2
|
||||||
|
@ -18,27 +18,27 @@ Emmanuel Giner
|
|||||||
| emmanuel.giner@lct.jussieu.fr
|
| emmanuel.giner@lct.jussieu.fr
|
||||||
|
|
||||||
|
|
||||||
|
Thomas Applencourt
|
||||||
|
| `Argonne Leadership Computing Facility <http://www.alcf.anl.gov/>`_
|
||||||
|
| Argonne, USA
|
||||||
|
| tapplencourt@anl.gov
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
The following people have contributed to this project (by alphabetical order):
|
The following people have contributed to this project (by alphabetical order):
|
||||||
|
|
||||||
* Abdallah Ammar
|
|
||||||
* Thomas Applencourt
|
|
||||||
* Roland Assaraf
|
* Roland Assaraf
|
||||||
* Pierrette Barbaresco
|
* Pierrette Barbaresco
|
||||||
* Anouar Benali
|
* Anouar Benali
|
||||||
* Chandler Bennet
|
* Chandler Bennet
|
||||||
* Michel Caffarel
|
* Michel Caffarel
|
||||||
* Vijay Gopal Chilkuri
|
|
||||||
* Yann Damour
|
|
||||||
* Grégoire David
|
* Grégoire David
|
||||||
* Amanda Dumi
|
|
||||||
* Anthony Ferté
|
* Anthony Ferté
|
||||||
* Madeline Galbraith
|
* Madeline Galbraith
|
||||||
* Yann Garniron
|
* Yann Garniron
|
||||||
* Kevin Gasperich
|
* Kevin Gasperich
|
||||||
* Fabris Kossoski
|
|
||||||
* Pierre-François Loos
|
* Pierre-François Loos
|
||||||
* Jean-Paul Malrieu
|
* Jean-Paul Malrieu
|
||||||
* Antoine Marie
|
|
||||||
* Barry Moore
|
* Barry Moore
|
||||||
* Julien Paquier
|
* Julien Paquier
|
||||||
* Barthélémy Pradines
|
* Barthélémy Pradines
|
||||||
@ -46,11 +46,9 @@ The following people have contributed to this project (by alphabetical order):
|
|||||||
* Nicolas Renon
|
* Nicolas Renon
|
||||||
* Lorenzo Tenti
|
* Lorenzo Tenti
|
||||||
* Julien Toulouse
|
* Julien Toulouse
|
||||||
* Diata Traoré
|
|
||||||
* Mikaël Véril
|
* Mikaël Véril
|
||||||
|
|
||||||
|
|
||||||
If you have contributed and don't appear in this list, please modify the file
|
If you have contributed and don't appear in this list, please modify this file
|
||||||
`$QP_ROOT/docs/source/appendix/contributors.rst`
|
|
||||||
and submit a pull request.
|
and submit a pull request.
|
||||||
|
|
||||||
|
@ -1,8 +0,0 @@
|
|||||||
References
|
|
||||||
==========
|
|
||||||
|
|
||||||
.. bibliography:: /references.bib
|
|
||||||
:style: unsrt
|
|
||||||
:all:
|
|
||||||
|
|
||||||
|
|
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue
Block a user