cppe 0.2.1__tar.gz → 0.3.3__tar.gz

cppe-0.3.3/.clang-format

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+Language:        Cpp
+AccessModifierOffset: -1
+AlignAfterOpenBracket: Align
+AlignConsecutiveAssignments: true
+AlignConsecutiveDeclarations: false
+AlignEscapedNewlinesLeft: true
+AlignOperands:   true
+AlignTrailingComments: true
+AllowAllParametersOfDeclarationOnNextLine: true
+AllowShortBlocksOnASingleLine: false
+AllowShortCaseLabelsOnASingleLine: false
+AllowShortFunctionsOnASingleLine: All
+AllowShortIfStatementsOnASingleLine: true
+AllowShortLoopsOnASingleLine: true
+AlwaysBreakAfterReturnType: None
+AlwaysBreakBeforeMultilineStrings: true
+AlwaysBreakTemplateDeclarations: true
+BinPackArguments: true
+BinPackParameters: true
+BraceWrapping:   
+  AfterClass:      false
+  AfterControlStatement: false
+  AfterEnum:       false
+  AfterFunction:   false
+  AfterNamespace:  false
+  AfterObjCDeclaration: false
+  AfterStruct:     false
+  AfterUnion:      false
+  BeforeCatch:     false
+  BeforeElse:      false
+  IndentBraces:    false
+BreakBeforeBinaryOperators: None
+BreakBeforeBraces: Attach
+BreakBeforeTernaryOperators: true
+BreakConstructorInitializersBeforeComma: false
+ColumnLimit:     90
+CommentPragmas:  '^ IWYU pragma:'
+ConstructorInitializerAllOnOneLineOrOnePerLine: true
+ConstructorInitializerIndentWidth: 6
+ContinuationIndentWidth: 6
+Cpp11BracedListStyle: true
+DerivePointerAlignment: false
+DisableFormat:   false
+ExperimentalAutoDetectBinPacking: false
+ForEachMacros:   [ foreach, Q_FOREACH, BOOST_FOREACH ]
+IndentCaseLabels: true
+IndentWidth:     2
+IndentWrappedFunctionNames: false
+KeepEmptyLinesAtTheStartOfBlocks: true
+MaxEmptyLinesToKeep: 1
+NamespaceIndentation: None
+ObjCBlockIndentWidth: 2
+ObjCSpaceAfterProperty: false
+ObjCSpaceBeforeProtocolList: false
+PenaltyBreakBeforeFirstCallParameter: 1
+PenaltyBreakComment: 300
+PenaltyBreakFirstLessLess: 120
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+PenaltyExcessCharacter: 1000000
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+PointerAlignment: Left
+ReflowComments:  true
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+SpacesInAngles:  false
+SpacesInContainerLiterals: true
+SpacesInCStyleCastParentheses: false
+SpacesInParentheses: false
+SpacesInSquareBrackets: false
+Standard:        Cpp11
+TabWidth:        8
+UseTab:          Never
+...
+

cppe-0.3.3/.git_archival.txt

@@ -0,0 +1,5 @@
+node: $Format:%H$
+node-date: $Format:%cI$
+describe-name: $Format:%(describe:tags=true,match=*[0-9]*)$
+ref-names: $Format:%D$
+

cppe-0.3.3/.gitattributes

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+.git_archival.txt  export-subst
+

cppe-0.3.3/.gitignore

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+.idea
+cmake-build-debug
+build
+dist
+*~
+
+# Prerequisites
+*.d
+
+# Compiled Object files
+*.slo
+*.lo
+*.o
+*.obj
+
+# Precompiled Headers
+*.gch
+*.pch
+
+# Compiled Dynamic libraries
+*.so
+*.dylib
+*.dll
+
+# Fortran module files
+*.mod
+*.smod
+
+# Compiled Static libraries
+*.lai
+*.la
+*.a
+*.lib
+
+# Executables
+*.exe
+*.out
+*.app
+
+.DS_Store
+__pycache__
+*.egg-info
+*.eggs
+.ipynb_checkpoints/
+
+# autogenerated by setuptools-scm
+_version.py

cppe-0.3.3/.ycm_extra_conf.py

@@ -0,0 +1,82 @@
+import os
+
+# This file is loosely based upon the file
+# cpp/ycm/.ycm_extra_conf.py from the youcompleteme daemon process
+# available on github:
+# https://github.com/Valloric/ycmd/blob/master/cpp/ycm/.ycm_extra_conf.py
+
+
+# These are the compilation flags that will be used in case there's no
+# compilation database set (by default, one is not set).
+flags = [
+    # Warnings: For a very detailed discussion about this
+    # see the following stackexchange post:
+    # https://programmers.stackexchange.com/questions/122608#124574
+    '-Wall',
+    '-Wextra',
+    '-Werror',
+    '-pedantic',
+    # Generate unwind information
+    '-fexceptions',
+    # Compile debug code as well
+    '-DDEBUG',
+    # Compile as c++14
+    '-std=c++14',
+    # Treat .h header files as c++:
+    '-x', 'c++',
+    # Include other libraries and show errors and
+    # warnings within them
+    # To suppress errors shown here, use "-isystem"
+    # instead of "-I"
+    '-I', './cppe/core',
+    '-I', './cppe/utils',
+    '-I', './cppe',
+    '-isystem', './external/krims/src',
+]
+
+def DirectoryOfThisScript():
+  return os.path.dirname( os.path.abspath( __file__ ) )
+
+SOURCE_EXTENSIONS = [ '.cpp', '.cxx', '.cc', '.c', '.C' ]
+
+def MakeRelativePathsInFlagsAbsolute( flags, working_directory ):
+  if not working_directory:
+    return list( flags )
+  new_flags = []
+  make_next_absolute = False
+  path_flags = [ '-isystem', '-I', '-iquote', '--sysroot=' ]
+  for flag in flags:
+    new_flag = flag
+
+    if make_next_absolute:
+      make_next_absolute = False
+      if not flag.startswith( '/' ):
+        new_flag = os.path.join( working_directory, flag )
+
+    for path_flag in path_flags:
+      if flag == path_flag:
+        make_next_absolute = True
+        break
+
+      if flag.startswith( path_flag ):
+        path = flag[ len( path_flag ): ]
+        new_flag = path_flag + os.path.join( working_directory, path )
+        break
+
+    if new_flag:
+      new_flags.append( new_flag )
+  return new_flags
+
+
+def IsHeaderFile( filename ):
+  extension = os.path.splitext( filename )[ 1 ]
+  return extension in [ '.h', '.hxx', '.hpp', '.hh' ]
+
+def FlagsForFile( filename, **kwargs ):
+  relative_to = DirectoryOfThisScript()
+  final_flags = MakeRelativePathsInFlagsAbsolute( flags, relative_to )
+
+  return {
+    'flags': final_flags,
+    'do_cache': True
+  }

cppe-0.3.3/CMakeLists.txt

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+# set minimum cmake version
+cmake_minimum_required(VERSION 3.16...3.20)
+
+# project name
+project(cppe LANGUAGES CXX)
+
+if(NOT SKBUILD)
+  message(WARNING "\
+  This CMake file is meant to be executed using 'scikit-build'. Running
+  it directly will almost certainly not produce the desired result. If
+  you are a user trying to install this package, please use the command
+  below, which will install all necessary build dependencies, compile
+  the package in an isolated environment, and then install it.
+  =====================================================================
+   $ pip install .
+  =====================================================================
+  If you are a software developer, and this is your own package, then
+  it is usually much more efficient to install the build dependencies
+  in your environment once and use the following command that avoids
+  a costly creation of a new virtual environment at every compilation:
+  =====================================================================
+   $ pip install scikit-build-core[pyproject] cmake ninja pybind11 setuptools_scm
+   $ pip install --no-build-isolation -ve .
+  =====================================================================
+  You may optionally add -Ceditable.rebuild=true to auto-rebuild when
+  the package is imported. Otherwise, you need to re-run the above
+  after editing C++ files.")
+endif()
+
+# Try to import all Python components potentially needed by nanobind
+# do not rebuild if rules (compiler flags) change
+set(CMAKE_SKIP_RULE_DEPENDENCY TRUE)
+
+# if CMAKE_BUILD_TYPE undefined, we set it to Release
+if(NOT CMAKE_BUILD_TYPE)
+    set(CMAKE_BUILD_TYPE "Release")
+endif()
+
+# options handling utilities
+include(CMakeDependentOption)
+# Macro for printing an option in a consistent manner
+# Syntax: print_option(<option to print> <was specified>)
+function(print_option variable default)
+  if(NOT DEFINED ${variable} OR "${${variable}}" STREQUAL "")
+    message(STATUS "Setting (unspecified) option ${variable}: ${default}")
+  else()
+    message(STATUS "Setting option ${variable}: ${${variable}}")
+  endif()
+endfunction()
+
+# Wraps an option with default ON/OFF. Adds nice messaging to option()
+# Syntax: option_with_print(<option name> <description> <default value>)
+macro(option_with_print variable msge default)
+  print_option(${variable} ${default})
+  option(${variable} ${msge} ${default})
+endmacro()
+
+# Wraps an option with a default other than ON/OFF and prints it
+# Syntax: option_with_default(<option name> <description> <default value>)
+macro(option_with_default variable msge default)
+  # NOTE
+  #  1. Can't combine with above b/c CMake handles ON/OFF options specially
+  #  2. CMake variables are always defined so need to further check for if
+  #     they are the NULL string. This is also why we need the force
+  print_option(${variable} "${default}")
+  if(NOT DEFINED ${variable} OR "${${variable}}" STREQUAL "")
+    set(${variable} "${default}" CACHE STRING ${msge} FORCE)
+  endif()
+endmacro()
+
+option_with_print(ENABLE_OPENMP "Enables OpenMP parallelization" ON)
+
+# included cmake modules
+include(${PROJECT_SOURCE_DIR}/cmake/downloaded/autocmake_safeguards.cmake)
+include(${PROJECT_SOURCE_DIR}/cmake/compiler_flags/CXXFlags.cmake)
+
+add_subdirectory(src)
+
+include(${PROJECT_SOURCE_DIR}/cmake/downloaded/autocmake_save_flags.cmake)

cppe-0.3.3/LICENSE

@@ -0,0 +1,197 @@
+                   GNU LESSER GENERAL PUBLIC LICENSE
+                       Version 3, 29 June 2007
+
+ Copyright (C) 2007 Free Software Foundation, Inc. <http://fsf.org/>
+ Everyone is permitted to copy and distribute verbatim copies
+ of this license document, but changing it is not allowed.
+
+
+  This version of the GNU Lesser General Public License incorporates
+the terms and conditions of version 3 of the GNU General Public
+License, supplemented by the additional permissions listed below.
+
+  0. Additional Definitions.
+
+  As used herein, "this License" refers to version 3 of the GNU Lesser
+General Public License, and the "GNU GPL" refers to version 3 of the GNU
+General Public License.
+
+  "The Library" refers to a covered work governed by this License,
+other than an Application or a Combined Work as defined below.
+
+  An "Application" is any work that makes use of an interface provided
+by the Library, but which is not otherwise based on the Library.
+Defining a subclass of a class defined by the Library is deemed a mode
+of using an interface provided by the Library.
+
+  A "Combined Work" is a work produced by combining or linking an
+Application with the Library.  The particular version of the Library
+with which the Combined Work was made is also called the "Linked
+Version".
+
+  The "Minimal Corresponding Source" for a Combined Work means the
+Corresponding Source for the Combined Work, excluding any source code
+for portions of the Combined Work that, considered in isolation, are
+based on the Application, and not on the Linked Version.
+
+  The "Corresponding Application Code" for a Combined Work means the
+object code and/or source code for the Application, including any data
+and utility programs needed for reproducing the Combined Work from the
+Application, but excluding the System Libraries of the Combined Work.
+
+  1. Exception to Section 3 of the GNU GPL.
+
+  You may convey a covered work under sections 3 and 4 of this License
+without being bound by section 3 of the GNU GPL.
+
+  2. Conveying Modified Versions.
+
+  If you modify a copy of the Library, and, in your modifications, a
+facility refers to a function or data to be supplied by an Application
+that uses the facility (other than as an argument passed when the
+facility is invoked), then you may convey a copy of the modified
+version:
+
+   a) under this License, provided that you make a good faith effort to
+   ensure that, in the event an Application does not supply the
+   function or data, the facility still operates, and performs
+   whatever part of its purpose remains meaningful, or
+
+   b) under the GNU GPL, with none of the additional permissions of
+   this License applicable to that copy.
+
+  3. Object Code Incorporating Material from Library Header Files.
+
+  The object code form of an Application may incorporate material from
+a header file that is part of the Library.  You may convey such object
+code under terms of your choice, provided that, if the incorporated
+material is not limited to numerical parameters, data structure
+layouts and accessors, or small macros, inline functions and templates
+(ten or fewer lines in length), you do both of the following:
+
+   a) Give prominent notice with each copy of the object code that the
+   Library is used in it and that the Library and its use are
+   covered by this License.
+
+   b) Accompany the object code with a copy of the GNU GPL and this license
+   document.
+
+  4. Combined Works.
+
+  You may convey a Combined Work under terms of your choice that,
+taken together, effectively do not restrict modification of the
+portions of the Library contained in the Combined Work and reverse
+engineering for debugging such modifications, if you also do each of
+the following:
+
+   a) Give prominent notice with each copy of the Combined Work that
+   the Library is used in it and that the Library and its use are
+   covered by this License.
+
+   b) Accompany the Combined Work with a copy of the GNU GPL and this license
+   document.
+
+   c) For a Combined Work that displays copyright notices during
+   execution, include the copyright notice for the Library among
+   these notices, as well as a reference directing the user to the
+   copies of the GNU GPL and this license document.
+
+   d) Do one of the following:
+
+       0) Convey the Minimal Corresponding Source under the terms of this
+       License, and the Corresponding Application Code in a form
+       suitable for, and under terms that permit, the user to
+       recombine or relink the Application with a modified version of
+       the Linked Version to produce a modified Combined Work, in the
+       manner specified by section 6 of the GNU GPL for conveying
+       Corresponding Source.
+
+       1) Use a suitable shared library mechanism for linking with the
+       Library.  A suitable mechanism is one that (a) uses at run time
+       a copy of the Library already present on the user's computer
+       system, and (b) will operate properly with a modified version
+       of the Library that is interface-compatible with the Linked
+       Version.
+
+   e) Provide Installation Information, but only if you would otherwise
+   be required to provide such information under section 6 of the
+   GNU GPL, and only to the extent that such information is
+   necessary to install and execute a modified version of the
+   Combined Work produced by recombining or relinking the
+   Application with a modified version of the Linked Version. (If
+   you use option 4d0, the Installation Information must accompany
+   the Minimal Corresponding Source and Corresponding Application
+   Code. If you use option 4d1, you must provide the Installation
+   Information in the manner specified by section 6 of the GNU GPL
+   for conveying Corresponding Source.)
+
+  5. Combined Libraries.
+
+  You may place library facilities that are a work based on the
+Library side by side in a single library together with other library
+facilities that are not Applications and are not covered by this
+License, and convey such a combined library under terms of your
+choice, if you do both of the following:
+
+   a) Accompany the combined library with a copy of the same work based
+   on the Library, uncombined with any other library facilities,
+   conveyed under the terms of this License.
+
+   b) Give prominent notice with the combined library that part of it
+   is a work based on the Library, and explaining where to find the
+   accompanying uncombined form of the same work.
+
+  6. Revised Versions of the GNU Lesser General Public License.
+
+  The Free Software Foundation may publish revised and/or new versions
+of the GNU Lesser General Public License from time to time. Such new
+versions will be similar in spirit to the present version, but may
+differ in detail to address new problems or concerns.
+
+  Each version is given a distinguishing version number. If the
+Library as you received it specifies that a certain numbered version
+of the GNU Lesser General Public License "or any later version"
+applies to it, you have the option of following the terms and
+conditions either of that published version or of any later version
+published by the Free Software Foundation. If the Library as you
+received it does not specify a version number of the GNU Lesser
+General Public License, you may choose any version of the GNU Lesser
+General Public License ever published by the Free Software Foundation.
+
+  If the Library as you received it specifies that a proxy can decide
+whether future versions of the GNU Lesser General Public License shall
+apply, that proxy's public statement of acceptance of any version is
+permanent authorization for you to choose that version for the
+Library.
+
+--------------------------------------------------------------------------------------
+Parts of the files in cppe/core/fmm are adapted from https://github.com/rpep/fmmgen:
+
+Copyright (c) 2019 Ryan Pepper, Hans Fangohr, University of Southampton
+
+All rights reserved.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+  a. Redistributions of source code must retain the above copyright notice,
+     this list of conditions and the following disclaimer.
+  b. Redistributions in binary form must reproduce the above copyright
+     notice, this list of conditions and the following disclaimer in the
+     documentation and/or other materials provided with the distribution.
+  c. Neither the name of SymPy nor the names of its contributors
+     may be used to endorse or promote products derived from this software
+     without specific prior written permission.
+
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
+ARE DISCLAIMED. IN NO EVENT SHALL THE REGENTS OR CONTRIBUTORS BE LIABLE FOR
+ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT
+LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY
+OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH
+DAMAGE.

cppe-0.3.3/PKG-INFO

@@ -0,0 +1,136 @@
+Metadata-Version: 2.1
+Name: cppe
+Version: 0.3.3
+Summary: C++ and Python library for Polarizable Embedding
+Author: Peter Reinholdt, Michael F. Herbst, Lori A. Burns
+Author-Email: Maximilian Scheurer <maximilian.scheurer@iwr.uni-heidelberg.de>
+Classifier: Development Status :: 5 - Production/Stable
+Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
+Classifier: Intended Audience :: Science/Research
+Classifier: Topic :: Education
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3 :: Only
+Classifier: Programming Language :: Python :: 3.8
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Project-URL: Homepage, https://github.com/maxscheurer/cppe
+Project-URL: Source, https://github.com/maxscheurer/cppe
+Project-URL: Bug Tracker, https://github.com/maxscheurer/cppe/issues
+Project-URL: Changelog, https://github.com/maxscheurer/cppe/releases
+Requires-Python: >=3.8
+Provides-Extra: test
+Requires-Dist: pytest; extra == "test"
+Requires-Dist: numpy; extra == "test"
+Requires-Dist: h5py; extra == "test"
+Requires-Dist: scipy; extra == "test"
+Requires-Dist: pandas; extra == "test"
+Description-Content-Type: text/markdown
+
+<!-- # CPPE -->
+# <img src="https://gist.githubusercontent.com/maxscheurer/43b3dd040ea09ab06546bc6c2c771f56/raw/ced0c420e4840faf203dbca4d719f90cd66ca3fb/cppe_logo.png" height=150>
+
+
+![CI](https://github.com/maxscheurer/cppe/workflows/CI/badge.svg)
+[![Documentation Status](https://readthedocs.org/projects/cppe/badge/?version=latest)](https://cppe.readthedocs.io/en/latest/?badge=latest)
+[![Language grade: C/C++](https://img.shields.io/lgtm/grade/cpp/g/maxscheurer/cppe.svg?logo=lgtm&logoWidth=18)](https://lgtm.com/projects/g/maxscheurer/cppe/context:cpp)
+
+[![Conda](https://img.shields.io/conda/v/conda-forge/cppe)](https://anaconda.org/conda-forge/cppe)
+[![PyPI](https://img.shields.io/pypi/v/cppe)](https://pypi.org/project/cppe/)
+
+
+CPPE is an open-source, light-weight C++ and Python library for Polarizable Embedding (PE)<sup>1,2</sup>
+calculations.
+It provides an easy-to-use API to implement PE for ground-state self-consistent field (SCF)
+calculations and post-SCF methods. A convenient Python interface is also available.
+
+CPPE enables PE calculations in the following programs:
+- [PySCF](https://github.com/pyscf/pyscf)
+- [Psi4](https://github.com/psi4/psi4)
+- [Q-Chem](https://www.q-chem.com)
+- [VeloxChem](https://veloxchem.org)
+
+Linear scaling electric field computations in CPPE are achieved through autogenerated code
+by the `fmmgen` library.<sup>3</sup>
+
+__Examples__ for the open-source Python-driven programs can be found [here](https://github.com/maxscheurer/cppe_examples).
+
+## Installation
+### Conda
+The easiest way to install CPPE is via `conda`:
+```
+conda install cppe -c conda-forge
+```
+
+### Build from Source
+Manual builds can be done using CMake by running
+```
+git clone https://github.com/maxscheurer/cppe
+cd cppe; mkdir build; cd build
+cmake ..
+make
+```
+
+### pip
+Another way to install CPPE is via `pip`:
+```
+pip install cppe
+```
+If no wheel is available for your platform, CPPE is built from source and a C++14 compatible compiler is required (see below).
+
+To build from a local checkout:
+```
+git clone https://github.com/maxscheurer/cppe
+cd cppe
+python -m pip install .
+```
+
+### Python interface
+If the Python interface should be built, specify the CMake option
+`-DENABLE_PYTHON_INTERFACE=ON`. If `pybind11` is not installed, CMake
+will automatically download `pybind11` and install it locally.
+Installing through `pip` will build the Python interface.
+
+### Dependencies
+- C++ 14 compiler
+- Python >= 3.8 (interpreter and development packages)
+
+### Tests
+The tests can be run with
+```
+python -m pip install -e .[test]
+pytest
+```
+
+
+## Citation
+
+**Papers:** | [![](https://img.shields.io/badge/DOI-10.1021/acs.jctc.9b00758-blue)](https://doi.org/10.1021/acs.jctc.9b00758) [![](https://img.shields.io/badge/DOI-10.1021/acs.jctc.1c00225-blue)](https://pubs.acs.org/doi/10.1021/acs.jctc.1c00225)
+-----------| --------------------------------------------------------------------------------------------------------------------------------------
+**Code:**  | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.3345696.svg)](https://doi.org/10.5281/zenodo.3345696)
+
+
+**CPPE: An Open-Source C++ and Python Library for Polarizable Embedding**</br>
+Maximilian Scheurer, Peter Reinholdt, Erik Rosendahl Kjellgren, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, and Jacob Kongsted;
+_Journal of Chemical Theory and Computation_ 2019 15 (11), 6154-6163,
+DOI: 10.1021/acs.jctc.9b00758
+
+If you use the linear-scaling FMM implementation, please also cite:
+
+**Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees**</br>
+Maximilian Scheurer, Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, and Jacob Kongsted;
+_Journal of Chemical Theory and Computation_ 2021,
+DOI: 10.1021/acs.jctc.1c00225
+
+
+## Literature
+<sup>1</sup> Olsen, J. M. H.; Aidas, K.; Kongsted, J. (2010). Excited States in Solution through Polarizable Embedding. _J. Chem. Theory Comput._, **6** (12), 3721–3734. https://doi.org/10.1021/ct1003803
+
+<sup>2</sup> Olsen, J. M. H.; Kongsted, J. (2011). Molecular Properties through Polarizable Embedding. _Advances in Quantum Chemistry_ (Vol. 61). https://doi.org/10.1016/B978-0-12-386013-2.00003-6
+
+<sup>3</sup> Pepper, R.; Fangohr, H. (2020). fmmgen: Automatic Code Generation of Operators for Cartesian Fast Multipole and Barnes-Hut Methods. [arXiv:2005.12351](https://arxiv.org/abs/2005.12351)