diff --git a/.gitattributes b/.gitattributes index 4517f68c..ecc65f31 100644 --- a/.gitattributes +++ b/.gitattributes @@ -1,2 +1,5 @@ matscipy/_version.py export-subst -*.fs -linguist-detectable \ No newline at end of file +*.fs -linguist-detectable +.gitattributes text eol=lf +*.py text eol=lf +*.sh text eol=lf diff --git a/.github/workflows/main.yml b/.github/workflows/publish.yml similarity index 93% rename from .github/workflows/main.yml rename to .github/workflows/publish.yml index 6e5a7360..01781ebc 100644 --- a/.github/workflows/main.yml +++ b/.github/workflows/publish.yml @@ -1,4 +1,4 @@ -name: CI +name: Test compilation and publish documentation on: push: @@ -21,15 +21,15 @@ jobs: sudo apt-get install -y python3-dev python3-pip libxml2-dev libxslt-dev zlib1g-dev sudo pip3 install -r requirements.txt - - name: build_c + - name: build run: | python3 setup.py build sudo python3 setup.py install - - name: test + - name: pytest run: | cd tests - pytest -v + pytest -s --verbose - name: package_dist run: | diff --git a/.github/workflows/run_tests.yml b/.github/workflows/run_tests.yml new file mode 100644 index 00000000..bd87720b --- /dev/null +++ b/.github/workflows/run_tests.yml @@ -0,0 +1,32 @@ +name: Run tests + +on: + push: + branches: + - '*' + tags: + - '*' + +jobs: + tests: + + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v1 + + - name: install_python + run: | + sudo apt-get update -qy + sudo apt-get install -y python3-dev python3-pip libxml2-dev libxslt-dev zlib1g-dev + sudo pip3 install -r requirements.txt + + - name: build_c + run: | + python3 setup.py build + sudo python3 setup.py install + + - name: pytest + run: | + cd tests + pytest -s --verbose diff --git a/.travis.before_install.bash b/.travis.before_install.bash deleted file mode 100644 index 81cbf6d7..00000000 --- a/.travis.before_install.bash +++ /dev/null @@ -1,26 +0,0 @@ -#!/usr/bin/env bash - -if [ "$TRAVIS_OS_NAME" == "linux" ]; then - echo "OK" -elif [ "$TRAVIS_OS_NAME" == "osx" ]; then - brew install gcc - brew link --overwrite gcc - if [ "$PYTHON" == "/usr/local/bin/python3" ]; then - brew install python3 - brew link --overwrite python - elif [ "$PYTHON" == "/usr/local/bin/python" ]; then - brew install python - brew link --overwrite python - fi - sudo pip install virtualenv - virtualenv -p $PYTHON venv - source venv/bin/activate -fi -pip install numpy==1.16.0 -pip install ase==3.17.0 -pip install scipy==1.2.3 -pip install ovito==3.3.0 -pip install atomman==1.3.7 -#if [ "$TRAVIS_OS_NAME" == "linux" ]; then -# pip install atomistica -#fi diff --git a/.travis.before_script.bash b/.travis.before_script.bash deleted file mode 100644 index 7b6a44aa..00000000 --- a/.travis.before_script.bash +++ /dev/null @@ -1,11 +0,0 @@ -#!/usr/bin/env bash - -if [ "$TRAVIS_OS_NAME" == "linux" ]; then - #sudo apt-get install python-setuptools - pip install setuptools -elif [ "$TRAVIS_OS_NAME" == "osx" ]; then - # noop? - pip install setuptools -fi -# List current pip configuration for debugging -pip list \ No newline at end of file diff --git a/.travis.yml b/.travis.yml deleted file mode 100644 index aa227506..00000000 --- a/.travis.yml +++ /dev/null @@ -1,33 +0,0 @@ -# Travis auto-virtualenv isn't supported on OS X -language: generic -dist: xenial -os: linux -jobs: - include: - - python: 3.6 - language: python - env: PYTHON=/usr/bin/python3.6 -before_install: - - source .travis.before_install.bash -install: - - "python setup.py install" -before_script: - - source .travis.before_script.bash -script: - - "cd tests ; pytest -v" -notifications: - email: - - lars.pastewka@imtek.uni-freiburg.de - - j.r.kermode@warwick.ac.uk - - andreas.klemenz@iwm.fraunhofer.de - - thomas.reichenbach@iwm.fraunhofer.de - - gianpietro.moras@iwm.fraunhofer.de - - johannes.hoermann@imtek.uni-freiburg.de -addons: - apt: - packages: - - gfortran - - liblapack-dev - - libopenblas-dev - - python-numpy - - python-scipy diff --git a/ChangeLog.md b/ChangeLog.md index 61185485..958404de 100644 --- a/ChangeLog.md +++ b/ChangeLog.md @@ -1,18 +1,16 @@ Change log ========== -v0.8.0 (not yet released) +v0.7.0 (not yet released) ------------------------- -- Calculator for bond-order potentials and Stillinger-Weber -- Hessian calculation for bond-order potentials and Stillinger-Weber -- Specific bond-order parameterization for Kumagai and Tersoff3 - -v0.7.0 (17Nov20) ----------------- - +- Calculator for Manybody potentials e.g. Stillinger-Weber and Bond-order +- Specific parametrizations for Tersoff-Brenner potentials, Stillinger-Weber and Kumagai +- Analytic computation of Hessian matrix for manybody potentials +- Analytic computation of zero-temperature elastic constants for pair potential and manybody potentials - CLI for electrochemistry functions - Proper molecular id numbering in electrochemistry +- Generation of dislocations v0.6.0 (10Sep20) ---------------- diff --git a/docs/make.bat b/docs/make.bat index 327d0364..00b086d6 100644 --- a/docs/make.bat +++ b/docs/make.bat @@ -1,242 +1,242 @@ -@ECHO OFF - -REM Command file for Sphinx documentation - -if "%SPHINXBUILD%" == "" ( - set SPHINXBUILD=sphinx-build -) -set BUILDDIR=_build -set ALLSPHINXOPTS=-d %BUILDDIR%/doctrees %SPHINXOPTS% . -set I18NSPHINXOPTS=%SPHINXOPTS% . -if NOT "%PAPER%" == "" ( - set ALLSPHINXOPTS=-D latex_paper_size=%PAPER% %ALLSPHINXOPTS% - set I18NSPHINXOPTS=-D latex_paper_size=%PAPER% %I18NSPHINXOPTS% -) - -if "%1" == "" goto help - -if "%1" == "help" ( - :help - echo.Please use `make ^` where ^ is one of - echo. html to make standalone HTML files - echo. dirhtml to make HTML files named index.html in directories - echo. singlehtml to make a single large HTML file - echo. pickle to make pickle files - echo. json to make JSON files - echo. htmlhelp to make HTML files and a HTML help project - echo. qthelp to make HTML files and a qthelp project - echo. devhelp to make HTML files and a Devhelp project - echo. epub to make an epub - echo. latex to make LaTeX files, you can set PAPER=a4 or PAPER=letter - echo. text to make text files - echo. man to make manual pages - echo. texinfo to make Texinfo files - echo. gettext to make PO message catalogs - echo. changes to make an overview over all changed/added/deprecated items - echo. xml to make Docutils-native XML files - echo. pseudoxml to make pseudoxml-XML files for display purposes - echo. linkcheck to check all external links for integrity - echo. doctest to run all doctests embedded in the documentation if enabled - goto end -) - -if "%1" == "clean" ( - for /d %%i in (%BUILDDIR%\*) do rmdir /q /s %%i - del /q /s %BUILDDIR%\* - goto end -) - - -%SPHINXBUILD% 2> nul -if errorlevel 9009 ( - echo. - echo.The 'sphinx-build' command was not found. Make sure you have Sphinx - echo.installed, then set the SPHINXBUILD environment variable to point - echo.to the full path of the 'sphinx-build' executable. Alternatively you - echo.may add the Sphinx directory to PATH. - echo. - echo.If you don't have Sphinx installed, grab it from - echo.http://sphinx-doc.org/ - exit /b 1 -) - -if "%1" == "html" ( - %SPHINXBUILD% -b html %ALLSPHINXOPTS% %BUILDDIR%/html - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The HTML pages are in %BUILDDIR%/html. - goto end -) - -if "%1" == "dirhtml" ( - %SPHINXBUILD% -b dirhtml %ALLSPHINXOPTS% %BUILDDIR%/dirhtml - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The HTML pages are in %BUILDDIR%/dirhtml. - goto end -) - -if "%1" == "singlehtml" ( - %SPHINXBUILD% -b singlehtml %ALLSPHINXOPTS% %BUILDDIR%/singlehtml - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The HTML pages are in %BUILDDIR%/singlehtml. - goto end -) - -if "%1" == "pickle" ( - %SPHINXBUILD% -b pickle %ALLSPHINXOPTS% %BUILDDIR%/pickle - if errorlevel 1 exit /b 1 - echo. - echo.Build finished; now you can process the pickle files. - goto end -) - -if "%1" == "json" ( - %SPHINXBUILD% -b json %ALLSPHINXOPTS% %BUILDDIR%/json - if errorlevel 1 exit /b 1 - echo. - echo.Build finished; now you can process the JSON files. - goto end -) - -if "%1" == "htmlhelp" ( - %SPHINXBUILD% -b htmlhelp %ALLSPHINXOPTS% %BUILDDIR%/htmlhelp - if errorlevel 1 exit /b 1 - echo. - echo.Build finished; now you can run HTML Help Workshop with the ^ -.hhp project file in %BUILDDIR%/htmlhelp. - goto end -) - -if "%1" == "qthelp" ( - %SPHINXBUILD% -b qthelp %ALLSPHINXOPTS% %BUILDDIR%/qthelp - if errorlevel 1 exit /b 1 - echo. - echo.Build finished; now you can run "qcollectiongenerator" with the ^ -.qhcp project file in %BUILDDIR%/qthelp, like this: - echo.^> qcollectiongenerator %BUILDDIR%\qthelp\matscipy.qhcp - echo.To view the help file: - echo.^> assistant -collectionFile %BUILDDIR%\qthelp\matscipy.ghc - goto end -) - -if "%1" == "devhelp" ( - %SPHINXBUILD% -b devhelp %ALLSPHINXOPTS% %BUILDDIR%/devhelp - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. - goto end -) - -if "%1" == "epub" ( - %SPHINXBUILD% -b epub %ALLSPHINXOPTS% %BUILDDIR%/epub - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The epub file is in %BUILDDIR%/epub. - goto end -) - -if "%1" == "latex" ( - %SPHINXBUILD% -b latex %ALLSPHINXOPTS% %BUILDDIR%/latex - if errorlevel 1 exit /b 1 - echo. - echo.Build finished; the LaTeX files are in %BUILDDIR%/latex. - goto end -) - -if "%1" == "latexpdf" ( - %SPHINXBUILD% -b latex %ALLSPHINXOPTS% %BUILDDIR%/latex - cd %BUILDDIR%/latex - make all-pdf - cd %BUILDDIR%/.. - echo. - echo.Build finished; the PDF files are in %BUILDDIR%/latex. - goto end -) - -if "%1" == "latexpdfja" ( - %SPHINXBUILD% -b latex %ALLSPHINXOPTS% %BUILDDIR%/latex - cd %BUILDDIR%/latex - make all-pdf-ja - cd %BUILDDIR%/.. - echo. - echo.Build finished; the PDF files are in %BUILDDIR%/latex. - goto end -) - -if "%1" == "text" ( - %SPHINXBUILD% -b text %ALLSPHINXOPTS% %BUILDDIR%/text - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The text files are in %BUILDDIR%/text. - goto end -) - -if "%1" == "man" ( - %SPHINXBUILD% -b man %ALLSPHINXOPTS% %BUILDDIR%/man - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The manual pages are in %BUILDDIR%/man. - goto end -) - -if "%1" == "texinfo" ( - %SPHINXBUILD% -b texinfo %ALLSPHINXOPTS% %BUILDDIR%/texinfo - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The Texinfo files are in %BUILDDIR%/texinfo. - goto end -) - -if "%1" == "gettext" ( - %SPHINXBUILD% -b gettext %I18NSPHINXOPTS% %BUILDDIR%/locale - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The message catalogs are in %BUILDDIR%/locale. - goto end -) - -if "%1" == "changes" ( - %SPHINXBUILD% -b changes %ALLSPHINXOPTS% %BUILDDIR%/changes - if errorlevel 1 exit /b 1 - echo. - echo.The overview file is in %BUILDDIR%/changes. - goto end -) - -if "%1" == "linkcheck" ( - %SPHINXBUILD% -b linkcheck %ALLSPHINXOPTS% %BUILDDIR%/linkcheck - if errorlevel 1 exit /b 1 - echo. - echo.Link check complete; look for any errors in the above output ^ -or in %BUILDDIR%/linkcheck/output.txt. - goto end -) - -if "%1" == "doctest" ( - %SPHINXBUILD% -b doctest %ALLSPHINXOPTS% %BUILDDIR%/doctest - if errorlevel 1 exit /b 1 - echo. - echo.Testing of doctests in the sources finished, look at the ^ -results in %BUILDDIR%/doctest/output.txt. - goto end -) - -if "%1" == "xml" ( - %SPHINXBUILD% -b xml %ALLSPHINXOPTS% %BUILDDIR%/xml - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The XML files are in %BUILDDIR%/xml. - goto end -) - -if "%1" == "pseudoxml" ( - %SPHINXBUILD% -b pseudoxml %ALLSPHINXOPTS% %BUILDDIR%/pseudoxml - if errorlevel 1 exit /b 1 - echo. - echo.Build finished. The pseudo-XML files are in %BUILDDIR%/pseudoxml. - goto end -) - -:end +@ECHO OFF + +REM Command file for Sphinx documentation + +if "%SPHINXBUILD%" == "" ( + set SPHINXBUILD=sphinx-build +) +set BUILDDIR=_build +set ALLSPHINXOPTS=-d %BUILDDIR%/doctrees %SPHINXOPTS% . +set I18NSPHINXOPTS=%SPHINXOPTS% . +if NOT "%PAPER%" == "" ( + set ALLSPHINXOPTS=-D latex_paper_size=%PAPER% %ALLSPHINXOPTS% + set I18NSPHINXOPTS=-D latex_paper_size=%PAPER% %I18NSPHINXOPTS% +) + +if "%1" == "" goto help + +if "%1" == "help" ( + :help + echo.Please use `make ^` where ^ is one of + echo. html to make standalone HTML files + echo. dirhtml to make HTML files named index.html in directories + echo. singlehtml to make a single large HTML file + echo. pickle to make pickle files + echo. json to make JSON files + echo. htmlhelp to make HTML files and a HTML help project + echo. qthelp to make HTML files and a qthelp project + echo. devhelp to make HTML files and a Devhelp project + echo. epub to make an epub + echo. latex to make LaTeX files, you can set PAPER=a4 or PAPER=letter + echo. text to make text files + echo. man to make manual pages + echo. texinfo to make Texinfo files + echo. gettext to make PO message catalogs + echo. changes to make an overview over all changed/added/deprecated items + echo. xml to make Docutils-native XML files + echo. pseudoxml to make pseudoxml-XML files for display purposes + echo. linkcheck to check all external links for integrity + echo. doctest to run all doctests embedded in the documentation if enabled + goto end +) + +if "%1" == "clean" ( + for /d %%i in (%BUILDDIR%\*) do rmdir /q /s %%i + del /q /s %BUILDDIR%\* + goto end +) + + +%SPHINXBUILD% 2> nul +if errorlevel 9009 ( + echo. + echo.The 'sphinx-build' command was not found. Make sure you have Sphinx + echo.installed, then set the SPHINXBUILD environment variable to point + echo.to the full path of the 'sphinx-build' executable. Alternatively you + echo.may add the Sphinx directory to PATH. + echo. + echo.If you don't have Sphinx installed, grab it from + echo.http://sphinx-doc.org/ + exit /b 1 +) + +if "%1" == "html" ( + %SPHINXBUILD% -b html %ALLSPHINXOPTS% %BUILDDIR%/html + if errorlevel 1 exit /b 1 + echo. + echo.Build finished. The HTML pages are in %BUILDDIR%/html. + goto end +) + +if "%1" == "dirhtml" ( + %SPHINXBUILD% -b dirhtml %ALLSPHINXOPTS% %BUILDDIR%/dirhtml + if errorlevel 1 exit /b 1 + echo. + echo.Build finished. The HTML pages are in %BUILDDIR%/dirhtml. + goto end +) + +if "%1" == "singlehtml" ( + %SPHINXBUILD% -b singlehtml %ALLSPHINXOPTS% %BUILDDIR%/singlehtml + if errorlevel 1 exit /b 1 + echo. + echo.Build finished. The HTML pages are in %BUILDDIR%/singlehtml. + goto end +) + +if "%1" == "pickle" ( + %SPHINXBUILD% -b pickle %ALLSPHINXOPTS% %BUILDDIR%/pickle + if errorlevel 1 exit /b 1 + echo. + echo.Build finished; now you can process the pickle files. + goto end +) + +if "%1" == "json" ( + %SPHINXBUILD% -b json %ALLSPHINXOPTS% %BUILDDIR%/json + if errorlevel 1 exit /b 1 + echo. + echo.Build finished; now you can process the JSON files. + goto end +) + +if "%1" == "htmlhelp" ( + %SPHINXBUILD% -b htmlhelp %ALLSPHINXOPTS% %BUILDDIR%/htmlhelp + if errorlevel 1 exit /b 1 + echo. + echo.Build finished; now you can run HTML Help Workshop with the ^ +.hhp project file in %BUILDDIR%/htmlhelp. + goto end +) + +if "%1" == "qthelp" ( + %SPHINXBUILD% -b qthelp %ALLSPHINXOPTS% %BUILDDIR%/qthelp + if errorlevel 1 exit /b 1 + echo. + echo.Build finished; now you can run "qcollectiongenerator" with the ^ +.qhcp project file in %BUILDDIR%/qthelp, like this: + echo.^> qcollectiongenerator %BUILDDIR%\qthelp\matscipy.qhcp + echo.To view the help file: + echo.^> assistant -collectionFile %BUILDDIR%\qthelp\matscipy.ghc + goto end +) + +if "%1" == "devhelp" ( + %SPHINXBUILD% -b devhelp %ALLSPHINXOPTS% %BUILDDIR%/devhelp + if errorlevel 1 exit /b 1 + echo. + echo.Build finished. + goto end +) + +if "%1" == "epub" ( + %SPHINXBUILD% -b epub %ALLSPHINXOPTS% %BUILDDIR%/epub + if errorlevel 1 exit /b 1 + echo. + echo.Build finished. The epub file is in %BUILDDIR%/epub. + goto end +) + +if "%1" == "latex" ( + %SPHINXBUILD% -b latex %ALLSPHINXOPTS% %BUILDDIR%/latex + if errorlevel 1 exit /b 1 + echo. + echo.Build finished; the LaTeX files are in %BUILDDIR%/latex. + goto end +) + +if "%1" == "latexpdf" ( + %SPHINXBUILD% -b latex %ALLSPHINXOPTS% %BUILDDIR%/latex + cd %BUILDDIR%/latex + make all-pdf + cd %BUILDDIR%/.. + echo. + echo.Build finished; the PDF files are in %BUILDDIR%/latex. + goto end +) + +if "%1" == "latexpdfja" ( + %SPHINXBUILD% -b latex %ALLSPHINXOPTS% %BUILDDIR%/latex + cd %BUILDDIR%/latex + make all-pdf-ja + cd %BUILDDIR%/.. + echo. + echo.Build finished; the PDF files are in %BUILDDIR%/latex. + goto end +) + +if "%1" == "text" ( + %SPHINXBUILD% -b text %ALLSPHINXOPTS% %BUILDDIR%/text + if errorlevel 1 exit /b 1 + echo. + echo.Build finished. The text files are in %BUILDDIR%/text. + goto end +) + +if "%1" == "man" ( + %SPHINXBUILD% -b man %ALLSPHINXOPTS% %BUILDDIR%/man + if errorlevel 1 exit /b 1 + echo. + echo.Build finished. The manual pages are in %BUILDDIR%/man. + goto end +) + +if "%1" == "texinfo" ( + %SPHINXBUILD% -b texinfo %ALLSPHINXOPTS% %BUILDDIR%/texinfo + if errorlevel 1 exit /b 1 + echo. + echo.Build finished. The Texinfo files are in %BUILDDIR%/texinfo. + goto end +) + +if "%1" == "gettext" ( + %SPHINXBUILD% -b gettext %I18NSPHINXOPTS% %BUILDDIR%/locale + if errorlevel 1 exit /b 1 + echo. + echo.Build finished. The message catalogs are in %BUILDDIR%/locale. + goto end +) + +if "%1" == "changes" ( + %SPHINXBUILD% -b changes %ALLSPHINXOPTS% %BUILDDIR%/changes + if errorlevel 1 exit /b 1 + echo. + echo.The overview file is in %BUILDDIR%/changes. + goto end +) + +if "%1" == "linkcheck" ( + %SPHINXBUILD% -b linkcheck %ALLSPHINXOPTS% %BUILDDIR%/linkcheck + if errorlevel 1 exit /b 1 + echo. + echo.Link check complete; look for any errors in the above output ^ +or in %BUILDDIR%/linkcheck/output.txt. + goto end +) + +if "%1" == "doctest" ( + %SPHINXBUILD% -b doctest %ALLSPHINXOPTS% %BUILDDIR%/doctest + if errorlevel 1 exit /b 1 + echo. + echo.Testing of doctests in the sources finished, look at the ^ +results in %BUILDDIR%/doctest/output.txt. + goto end +) + +if "%1" == "xml" ( + %SPHINXBUILD% -b xml %ALLSPHINXOPTS% %BUILDDIR%/xml + if errorlevel 1 exit /b 1 + echo. + echo.Build finished. The XML files are in %BUILDDIR%/xml. + goto end +) + +if "%1" == "pseudoxml" ( + %SPHINXBUILD% -b pseudoxml %ALLSPHINXOPTS% %BUILDDIR%/pseudoxml + if errorlevel 1 exit /b 1 + echo. + echo.Build finished. The pseudo-XML files are in %BUILDDIR%/pseudoxml. + goto end +) + +:end diff --git a/env.sh b/env.sh index bd337c95..97938c0f 100644 --- a/env.sh +++ b/env.sh @@ -6,7 +6,7 @@ if [ -z "$PYTHON" ]; then fi ROOT="$( cd "$( dirname "${BASH_SOURCE[0]}" )" && pwd )" -PLATFORM=`$PYTHON -c "from __future__ import print_function ; from distutils.util import get_platform ; from distutils.sysconfig import get_python_version ; print('{0}-{1}'.format(get_platform(), get_python_version()))"` +PLATFORM=`$PYTHON -c "from distutils.util import get_platform ; from distutils.sysconfig import get_python_version ; print('{0}-{1}'.format(get_platform(), get_python_version()))"` echo "Setting Python environment" echo "--------------------------" diff --git a/examples/hessian_matrix/Hessian_matrix.py b/examples/hessian_matrix/Hessian_matrix.py index ccf64c3b..806471a3 100755 --- a/examples/hessian_matrix/Hessian_matrix.py +++ b/examples/hessian_matrix/Hessian_matrix.py @@ -1,30 +1,30 @@ -import numpy as np -from scipy.sparse import csr_matrix -from ase.io import NetCDFTrajectory -from ase.io import read -import matscipy.calculators.pair_potential as calculator - - -# Load atomic configuration -MinStructure = NetCDFTrajectory( - "structure/PBC.KA.N256.Min.nc", "r", keep_open=True) - -# Paramters for a binary Kob-Anderson glass. -# Kob, Walter, and Hans C. Andersen. Phys. Rev. E 51.5 (1995): 4626. -# The interaction is modeled via a quadratic shifted Lennard-Jones potential. -parameters = {(1, 1): calculator.LennardJonesQuadratic(1, 1, 3), (1, 2): calculator.LennardJonesQuadratic( - 1.5, 0.8, 2.4), (2, 2): calculator.LennardJonesQuadratic(0.5, 0.88, 2.64)} -a = calculator.PairPotential(parameters) - -# Exemplary code for the calculation of the full hessian matrix. -# Sparse -H_sparse = a.calculate_hessian_matrix( - MinStructure[len(MinStructure)-1], "sparse") - -# Dense -H_dense = a.calculate_hessian_matrix( - MinStructure[len(MinStructure)-1], "dense") - -# Compute the only rows of the Hessian matrix which correspong to atom Ids = 5,6 -H_sparse1 = a.calculate_hessian_matrix( - MinStructure[len(MinStructure)-1], "sparse", limits=(5, 7)) +import numpy as np +from scipy.sparse import csr_matrix +from ase.io import NetCDFTrajectory +from ase.io import read +import matscipy.calculators.pair_potential as calculator + + +# Load atomic configuration +MinStructure = NetCDFTrajectory( + "structure/PBC.KA.N256.Min.nc", "r", keep_open=True) + +# Paramters for a binary Kob-Anderson glass. +# Kob, Walter, and Hans C. Andersen. Phys. Rev. E 51.5 (1995): 4626. +# The interaction is modeled via a quadratic shifted Lennard-Jones potential. +parameters = {(1, 1): calculator.LennardJonesQuadratic(1, 1, 3), (1, 2): calculator.LennardJonesQuadratic( + 1.5, 0.8, 2.4), (2, 2): calculator.LennardJonesQuadratic(0.5, 0.88, 2.64)} +a = calculator.PairPotential(parameters) + +# Exemplary code for the calculation of the full hessian matrix. +# Sparse +H_sparse = a.calculate_hessian_matrix( + MinStructure[len(MinStructure)-1], "sparse") + +# Dense +H_dense = a.calculate_hessian_matrix( + MinStructure[len(MinStructure)-1], "dense") + +# Compute the only rows of the Hessian matrix which correspong to atom Ids = 5,6 +H_sparse1 = a.calculate_hessian_matrix( + MinStructure[len(MinStructure)-1], "sparse", limits=(5, 7)) diff --git a/examples/mcfm/example_simulation.py b/examples/mcfm/example_simulation.py index ae508420..5afcf3fc 100644 --- a/examples/mcfm/example_simulation.py +++ b/examples/mcfm/example_simulation.py @@ -1,5 +1,5 @@ """This script sets up a simulation of a 10 monomer polypropylene chain""" -from __future__ import absolute_import, division, print_function, unicode_literals + import numpy as np import ase.io diff --git a/examples/mcfm/simulation_setup.py b/examples/mcfm/simulation_setup.py index eb7b6df6..b3e43c67 100644 --- a/examples/mcfm/simulation_setup.py +++ b/examples/mcfm/simulation_setup.py @@ -1,5 +1,5 @@ """This script sets up a simulation of a 10 monomer polypropylene chain""" -from __future__ import absolute_import, division, print_function, unicode_literals + import numpy as np import ase.io diff --git a/examples/mcfm/utilities.py b/examples/mcfm/utilities.py index 3884c519..e3123608 100644 --- a/examples/mcfm/utilities.py +++ b/examples/mcfm/utilities.py @@ -1,8 +1,6 @@ """Copy of ASE Morse calculator that supports per-atom potential energy. Also extra utilities""" -from __future__ import division - import numpy as np from math import exp, sqrt diff --git a/examples/pressure_coupling/equilibrate_pressure.py b/examples/pressure_coupling/equilibrate_pressure.py index 19c66b79..13cd4d58 100644 --- a/examples/pressure_coupling/equilibrate_pressure.py +++ b/examples/pressure_coupling/equilibrate_pressure.py @@ -1,9 +1,3 @@ -from __future__ import ( - division, - absolute_import, - print_function, - unicode_literals -) from ase.io import Trajectory from ase.units import GPa, kB, fs import numpy as np diff --git a/examples/pressure_coupling/plot_slidelog b/examples/pressure_coupling/plot_slidelog index 8dbc0686..d339e138 100755 --- a/examples/pressure_coupling/plot_slidelog +++ b/examples/pressure_coupling/plot_slidelog @@ -1,11 +1,5 @@ #!/usr/bin/env python -from __future__ import ( - division, - absolute_import, - print_function, - unicode_literals -) from matplotlib import pyplot as pp from matscipy import pressurecoupling as pc from scipy.ndimage import uniform_filter diff --git a/examples/pressure_coupling/restart_equilibrate_pressure.py b/examples/pressure_coupling/restart_equilibrate_pressure.py index c072b654..1d40218a 100644 --- a/examples/pressure_coupling/restart_equilibrate_pressure.py +++ b/examples/pressure_coupling/restart_equilibrate_pressure.py @@ -1,9 +1,3 @@ -from __future__ import ( - division, - absolute_import, - print_function, - unicode_literals -) from ase.io import Trajectory, read from ase.units import GPa, kB, fs import numpy as np diff --git a/examples/pressure_coupling/restart_slide.py b/examples/pressure_coupling/restart_slide.py index bbc3f9a8..d55cd5d3 100644 --- a/examples/pressure_coupling/restart_slide.py +++ b/examples/pressure_coupling/restart_slide.py @@ -1,9 +1,3 @@ -from __future__ import ( - division, - absolute_import, - print_function, - unicode_literals -) from ase.io import Trajectory, read from ase.units import GPa, kB, fs, m, s import numpy as np diff --git a/examples/pressure_coupling/slide.py b/examples/pressure_coupling/slide.py index 0da2d3b2..60046782 100644 --- a/examples/pressure_coupling/slide.py +++ b/examples/pressure_coupling/slide.py @@ -1,9 +1,3 @@ -from __future__ import ( - division, - absolute_import, - print_function, - unicode_literals -) from ase.io import Trajectory, read from ase.units import GPa, kB, fs, m, s import numpy as np diff --git a/matscipy/calculators/__init__.py b/matscipy/calculators/__init__.py index b7f392c3..0cfdcea4 100644 --- a/matscipy/calculators/__init__.py +++ b/matscipy/calculators/__init__.py @@ -19,13 +19,11 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import absolute_import - from .eam import EAM from .pair_potential import PairPotential from .supercell_calculator import SupercellCalculator from .polydisperse import Polydisperse -from .bop_sw import AbellTersoffBrennerStillingerWeber +from .manybody import Manybody try: import scipy.sparse as sp diff --git a/matscipy/calculators/bop_sw/calculator.py b/matscipy/calculators/bop_sw/calculator.py deleted file mode 100644 index 7b7834ba..00000000 --- a/matscipy/calculators/bop_sw/calculator.py +++ /dev/null @@ -1,298 +0,0 @@ -# ====================================================================== -# matscipy - Python materials science tools -# https://github.com/libAtoms/matscipy -# -# Copyright (2014-2018) James Kermode, King's College London -# Lars Pastewka, University of Freiburg -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# ====================================================================== - -""" -Bond Order Potential. -""" -import numpy as np -import sys -import ase -from scipy.sparse import bsr_matrix - -from ase.atoms import Atoms -from ase.calculators.calculator import Calculator - -from matscipy.neighbours import find_indices_of_reversed_pairs, first_neighbours, \ - neighbour_list, triplet_list - -class AbellTersoffBrennerStillingerWeber(Calculator): - implemented_properties = ['energy', 'stress', 'forces'] - default_parameters = {} - name = 'ThreeBodyPotential' - - def __init__(self, F, G, - d1F, d2F, d11F, d22F, d12F, - d1G, - d11G, - d2G, - d22G, - d12G, - cutoff): - Calculator.__init__(self) - self.F = F - self.G = G - self.d1F = d1F - self.d2F = d2F - self.d11F = d11F - self.d22F = d22F - self.d12F = d12F - self.d2G = d2G - self.d1G = d1G - self.d22G = d22G - self.d11G = d11G - self.d12G = d12G - - self.cutoff = cutoff - - def calculate(self, atoms, properties, system_changes): - Calculator.calculate(self, atoms, properties, system_changes) - - # construct neighbor list - i_p, j_p, r_p, r_pc = neighbour_list('ijdD', atoms=atoms, - cutoff=self.cutoff) - - nb_atoms = len(self.atoms) - nb_pairs = len(i_p) - - # normal vectors - n_pc = (r_pc.T / r_p).T - nx_p, ny_p, nz_p = n_pc.T - - # construct triplet list - first_i = first_neighbours(nb_atoms, i_p) - ij_t, ik_t = triplet_list(first_i) - - # calculate energy - G_t = self.G(r_pc[ij_t], r_pc[ik_t]) - xi_p = np.bincount(ij_t, weights=G_t, minlength=nb_pairs) - F_p = self.F(r_p, xi_p) - epot = 0.5 * np.sum(F_p) - - d1G_t = self.d1G(r_pc[ij_t], r_pc[ik_t]) - d2F_d2G_t = (self.d2F(r_p[ij_t], xi_p[ij_t]) * self.d2G(r_pc[ij_t], r_pc[ik_t]).T).T - # calculate forces (per pair) - fx_p = \ - self.d1F(r_p, xi_p) * n_pc[:, 0] + \ - self.d2F(r_p, xi_p) * np.bincount(ij_t, d1G_t[:, 0], minlength=nb_pairs) + \ - np.bincount(ik_t, d2F_d2G_t[:, 0], minlength=nb_pairs) - fy_p = \ - self.d1F(r_p, xi_p) * n_pc[:, 1] + \ - self.d2F(r_p, xi_p) * np.bincount(ij_t, d1G_t[:, 1], minlength=nb_pairs) + \ - np.bincount(ik_t, d2F_d2G_t[:, 1], minlength=nb_pairs) - fz_p = \ - self.d1F(r_p, xi_p) * n_pc[:, 2] + \ - self.d2F(r_p, xi_p) * np.bincount(ij_t, d1G_t[:, 2], minlength=nb_pairs) + \ - np.bincount(ik_t, d2F_d2G_t[:, 2], minlength=nb_pairs) - - # collect atomic forces - fx_n = 0.5*(np.bincount(i_p, weights=fx_p) - - np.bincount(j_p, weights=fx_p)) - fy_n = 0.5*(np.bincount(i_p, weights=fy_p) - - np.bincount(j_p, weights=fy_p)) - fz_n = 0.5*(np.bincount(i_p, weights=fz_p) - - np.bincount(j_p, weights=fz_p)) - - f_nc = np.transpose([fx_n, fy_n, fz_n]) - - # Virial - virial_v = -0.5*np.array([r_pc[:, 0]*fx_p, # xx - r_pc[:, 1]*fy_p, # yy - r_pc[:, 2]*fz_p, # zz - r_pc[:, 1]*fz_p, # yz - r_pc[:, 0]*fz_p, # xz - r_pc[:, 0]*fy_p]).sum(axis=1) # xy - - self.results = {'energy': epot, 'stress': virial_v/self.atoms.get_volume(), 'forces': f_nc} - - def calculate_hessian_matrix(self, atoms, divide_by_masses=False): - """ - Calculate the Hessian matrix for a bond order potential. - For an atomic configuration with N atoms in d dimensions the hessian matrix is a symmetric, hermitian matrix - with a shape of (d*N,d*N). The matrix is in general a sparse matrix, which consists of dense blocks of shape (d,d), which - are the mixed second derivatives. - - Parameters - ---------- - atoms: ase.Atoms - Atomic configuration in a local or global minima. - - divide_by_masses: bool - if true return the dynamic matrix else hessian matrix - - Returns - ------- - bsr_matrix - either hessian or dynamic matrix - - Restrictions - ---------- - This method is currently only implemented for three dimensional systems - """ - if self.atoms is None: - self.atoms = atoms - - # construct neighbor list - i_p, j_p, r_p, r_pc = neighbour_list('ijdD', atoms=atoms, - cutoff=2*self.cutoff) - - mask_p = r_p > self.cutoff - - nb_atoms = len(self.atoms) - nb_pairs = len(i_p) - - # reverse pairs - tr_p = find_indices_of_reversed_pairs(i_p, j_p, r_p) - - # normal vectors - n_pc = (r_pc.T / r_p).T - nx_p, ny_p, nz_p = n_pc.T - - # construct triplet list - first_i = first_neighbours(nb_atoms, i_p) - ij_t, ik_t, jk_t = triplet_list(first_i, r_p, self.cutoff, i_p, j_p) - first_ij = first_neighbours(len(i_p), ij_t) - - nb_triplets = len(ij_t) - - # basic triplet and pair terms - G_t = self.G(r_pc[ij_t], r_pc[ik_t]) - xi_p = np.bincount(ij_t, weights=G_t, minlength=nb_pairs) - F_p = self.F(r_p, xi_p) - - # Hessian term #4 - d1F_p = self.d1F(r_p, xi_p) - d1F_p[mask_p] = 0.0 # we need to explicitly exclude everything with r > cutoff - - H_pcc = -(d1F_p * (np.eye(3) - (n_pc.reshape(-1, 3, 1) * n_pc.reshape(-1, 1, 3))).T / r_p).T - - # Hessian term #1 - d11F_p = self.d11F(r_p, xi_p) - d11F_p[mask_p] = 0.0 - - H_pcc -= (d11F_p * (n_pc.reshape(-1, 3, 1) * n_pc.reshape(-1, 1, 3)).T).T - - # Hessian term #2 - d12F_p = self.d12F(r_p, xi_p) - d12F_p[mask_p] = 0.0 - - d2G_tc = self.d2G(r_pc[ij_t], r_pc[ik_t]) - H_temp3_t = (d12F_p[ij_t] * (d2G_tc.reshape(-1, 3, 1) * n_pc[ij_t].reshape(-1, 1, 3)).T).T - - d1G_tc = self.d1G(r_pc[ij_t], r_pc[ik_t]) - H_temp4_t = (d12F_p[ij_t] * (d1G_tc.reshape(-1, 3, 1) * n_pc[ij_t].reshape(-1, 1, 3)).T).T - - # Hessian term #5 - d2F_p = self.d2F(r_p, xi_p) - d2F_p[mask_p] = 0.0 - - d22G_tcc = self.d22G(r_pc[ij_t], r_pc[ik_t]) - H_temp2_t = (d2F_p[ij_t] * d22G_tcc.T).T - - d11G_tcc = self.d11G(r_pc[ij_t], r_pc[ik_t]) - H_temp_t = (d2F_p[ij_t] * d11G_tcc.T).T - - d12G_tcc = self.d12G(r_pc[ij_t], r_pc[ik_t]) - H_temp1_t = (d2F_p[ij_t] * d12G_tcc.T).T - - - # Hessian term #3 - - ## Terms involving D_1 * D_1 - d1G_t = self.d1G(r_pc[ij_t], r_pc[ik_t]) - - d22F_p = self.d22F(r_p, xi_p) - d22F_p[mask_p] = 0.0 - - # TODO: bincount multiaxis - d1xG_p = np.bincount(ij_t, weights=d1G_t[:, 0], minlength=nb_pairs) - d1yG_p = np.bincount(ij_t, weights=d1G_t[:, 1], minlength=nb_pairs) - d1zG_p = np.bincount(ij_t, weights=d1G_t[:, 2], minlength=nb_pairs) - - d1G_p = np.transpose([d1xG_p, d1yG_p, d1zG_p]) - H_pcc -= (d22F_p * (d1G_p.reshape(-1, 3, 1) * d1G_p.reshape(-1, 1, 3)).T).T - - - ## Terms involving D_2 * D_2 - d2G_t = self.d2G(r_pc[ij_t], r_pc[ik_t]) - - # TODO: bincount multiaxis - d2xG_p = np.bincount(ij_t, weights=d2G_t[:, 0], minlength=nb_pairs) - d2yG_p = np.bincount(ij_t, weights=d2G_t[:, 1], minlength=nb_pairs) - d2zG_p = np.bincount(ij_t, weights=d2G_t[:, 2], minlength=nb_pairs) - - d2G_p = np.transpose([d2xG_p, d2yG_p, d2zG_p]) - - Q1 = ((d22F_p * d2G_p.T).T[ij_t].reshape(-1, 3, 1) * d2G_t.reshape(-1, 1, 3)) - - ## Terms involving D_1 * D_2 - Q2 = ((d22F_p * d1G_p.T).T[ij_t].reshape(-1, 3, 1) * d2G_t.reshape(-1, 1, 3)) - - # TODO: bincount multiaxis - for x in range(3): - for y in range(3): - H_pcc[:, x, y] -= np.bincount(ij_t, weights=H_temp_t[:, x, y], minlength=nb_pairs) - # here - H_pcc[:, x, y] += np.bincount(jk_t, weights=H_temp1_t[:, x, y], minlength=nb_pairs) - np.bincount(tr_p[ij_t], weights=H_temp1_t[:, x, y], minlength=nb_pairs) - np.bincount(ik_t, weights=H_temp1_t[:, x, y], minlength=nb_pairs) - H_pcc[:, x, y] -= np.bincount(ik_t, weights=H_temp2_t[:, x, y], minlength=nb_pairs) - H_pcc[:, x, y] += np.bincount(tr_p[jk_t], weights=H_temp3_t[:, x, y], minlength=nb_pairs) - np.bincount(ij_t, weights=H_temp3_t[:, x, y], minlength=nb_pairs) - np.bincount(tr_p[ik_t], weights=H_temp3_t[:, x, y], minlength=nb_pairs) - H_pcc[:, x, y] -= np.bincount(ij_t, weights=H_temp4_t[:, x, y], minlength=nb_pairs) + np.bincount(tr_p[ij_t], weights=H_temp4_t[:, x, y], minlength=nb_pairs) - H_pcc[:, x, y] -= np.bincount(ik_t, weights=Q1[:, x, y], minlength=nb_pairs) - H_pcc[:, x, y] += np.bincount(jk_t, weights=Q2[:, x, y], minlength=nb_pairs) - np.bincount(ik_t, weights=Q2[:, x, y], minlength=nb_pairs) - - - H_pcc -= (d22F_p * (d2G_p.reshape(-1, 3, 1) * d1G_p.reshape(-1, 1, 3)).T).T - - - for il_im in range(nb_triplets): - il = ij_t[il_im] - im = ik_t[il_im] - lm = jk_t[il_im] - for t in range(first_ij[il], first_ij[il+1]): - ij = ik_t[t] - if ij != il and ij != im: - r_p_ij = np.array([r_pc[ij]]) - r_p_il = np.array([r_pc[il]]) - r_p_im = np.array([r_pc[im]]) - H_pcc[lm, :, :] += (0.5 * d22F_p[ij] * (self.d2G(r_p_ij, r_p_il).reshape(-1, 3, 1) * self.d2G(r_p_ij, r_p_im).reshape(-1, 1, 3)).T).T.squeeze() - - - # Add the conjugate terms (symmetrize Hessian) - H_pcc += H_pcc.transpose(0, 2, 1)[tr_p, :, :] - - # Construct full diagonal terms from off-diagonal terms - H_acc = np.zeros([nb_atoms, 3, 3]) - for x in range(3): - for y in range(3): - H_acc[:, x, y] = -np.bincount(i_p, weights=H_pcc[:, x, y]) - - if divide_by_masses: - mass_nat = atoms.get_masses() - geom_mean_mass_n = np.sqrt(mass_nat[i_p]*mass_nat[j_p]) - return \ - bsr_matrix(((H_pcc.T/(2 * geom_mean_mass_n)).T, j_p, first_i), shape=(3*nb_atoms, 3*nb_atoms)) \ - + bsr_matrix(((H_acc.T/(2 * mass_nat)).T, np.arange(nb_atoms), np.arange(nb_atoms+1)), - shape=(3*nb_atoms, 3*nb_atoms)) - else: - return \ - bsr_matrix((H_pcc/2, j_p, first_i), shape=(3*nb_atoms, 3*nb_atoms)) \ - + bsr_matrix((H_acc/2, np.arange(nb_atoms), np.arange(nb_atoms+1)), - shape=(3*nb_atoms, 3*nb_atoms)) - diff --git a/matscipy/calculators/bop_sw/explicit_forms/tersoff3.py b/matscipy/calculators/bop_sw/explicit_forms/tersoff3.py deleted file mode 100644 index c50bcff6..00000000 --- a/matscipy/calculators/bop_sw/explicit_forms/tersoff3.py +++ /dev/null @@ -1,188 +0,0 @@ -import numpy as np -from collections import namedtuple - -T3_parameters = namedtuple("T3_parameters", ["A", "B", "chi", "lam", "mu", "beta", "n", "c", "d", "h", "R_1", "R_2", "lam3", "delta"]) - -# J. Tersoff, Physical review B 39.8 (1989): 5566. -tersoff3_Si = T3_parameters(A=1.8308e3, B=4.7118e2, chi=1.0, lam=2.4799e0, mu=1.7322e0, beta=1.1000e-6, n=7.8734e-1, c=1.0039e5, - d=1.6217e1, h=-5.9825e-1, R_1=2.70, R_2=3.00, lam3=0.0, delta=3) - -def ab(x): - """ - Compute absolute value (norm) of an array of vectors - """ - return np.linalg.norm(x, axis=1) - -def TersoffIII(parameters=tersoff3_Si): - """ - Implementation of the function form for the Tersoff3 potential. - - Reference - ------------ - J. Tersoff, Physical review B 39.8 (1989): 5566. - """ - - try: - A = parameters.A - B = parameters.B - chi = parameters.chi - lam = parameters.lam - mu = parameters.mu - beta = parameters.beta - n = parameters.n - c = parameters.c - d = parameters.d - h = parameters.h - R_1 = parameters.R_1 - R_2 = parameters.R_2 - lam3 = parameters.lam3 - delta = parameters.delta - except AttributeError: - raise AttributeError("Parameters need to be a namedtuple of type T3_parameters!") - - f = lambda r: np.where( - r < R_1, - np.ones_like(r), - np.where(r > R_2, - np.zeros_like(r), - (1 + np.cos((np.pi*(r-R_1)/(R_2-R_1))))/2 - ) - ) - df = lambda r: np.where( - r < R_1, - np.zeros_like(r), - np.where(r > R_2, - np.zeros_like(r), - -np.pi * np.sin(np.pi * (r - R_1)/(R_2 - R_1)) / (2*(R_2 - R_1)) - ) - ) - ddf = lambda r: np.where( - r < R_1, - np.zeros_like(r), - np.where(r > R_2, - np.zeros_like(r), - -np.pi**2 * np.cos(np.pi * (r - R_1)/(R_2 - R_1)) / (2*(R_2 - R_1)**2) - ) - ) - - fR = lambda r: A * np.exp(-lam * r) - dfR = lambda r: -lam * fR(r) - ddfR = lambda r: lam**2 * fR(r) - - fA = lambda r: -B * np.exp(-mu * r) - dfA = lambda r: -mu * fA(r) - ddfA = lambda r: mu**2 * fA(r) - - b = lambda xi: (1 + (beta * xi)**n)**(-1 / (2 * n)) - db = lambda xi: np.where(xi == 0.0, 0.0, -0.5 * beta * np.power(beta * xi, n-1, where=xi!=0.0) * (1 + (beta * xi)**n)**(-1-1/(2*n))) - ddb = lambda xi: np.where(xi == 0.0, 0.0, -0.5 * beta**2 * (n-1) * np.power(beta * xi, n-2, where=xi!=0.0) * np.power(1 + (beta * xi)**n, -1-1/(2*n)) - 0.5 * beta**2 * n * np.power(beta * xi, -2 + 2*n, where=xi!=0.0) * ( -1 - 1/(2*n)) * np.power(1 + (beta * xi)**n, -2-1/(2*n))) - - g = lambda cost: 1 + c**2 / d**2 - c**2 / (d**2 + (h - cost)**2) - dg = lambda cost: -2 * c**2 * (h - cost) / (d**2 + (h - cost)**2)**2 - ddg = lambda cost: 2 * c**2 / (d**2 + (h - cost)**2)**2 - 8 * c**2 * (h - cost)**2 / (d**2 + (h - cost)**2)**3 - - hf = lambda rij, rik: f(ab(rik)) * np.exp(lam3*(ab(rij)-ab(rik))**delta) - d1h = lambda rij, rik: lam3 * hf(rij, rik) - d2h = lambda rij, rik: -lam3 * hf(rij, rik) + \ - df(ab(rik)) * np.exp(lam3*(ab(rij)-ab(rik))**delta) - d11h = lambda rij, rik: lam3**2*hf(rij, rik) - d12h = lambda rij, rik: (df(ab(rik))*(lam3*delta) - * np.exp(lam3*(ab(rij)-ab(rik))**delta) - - lam3 * hf(rij, rik)) - d22h = lambda rij, rik: \ - (ddf(ab(rik))*np.exp(lam3*(ab(rij)-ab(rik))**delta) - + 2 * (lam3*delta)*np.exp(lam3*(ab(rij)-ab(rik))**delta)*df(ab(rik)) - + lam3**2 * hf(rij, rik)) - - F = lambda r, xi: f(r) * (fR(r) + b(xi) * fA(r)) - d1F = lambda r, xi: df(r) * (fR(r) + b(xi) * fA(r)) + f(r) * (dfR(r) + b(xi) * dfA(r)) - d2F = lambda r, xi: f(r) * fA(r) * db(xi) - d11F = lambda r, xi: f(r) * (ddfR(r) + b(xi) * ddfA(r)) + 2 * df(r) * (dfR(r) + b(xi) * dfA(r)) + ddf(r) * (fR(r) + b(xi) * fA(r)) - d22F = lambda r, xi: f(r) * fA(r) * ddb(xi) - d12F = lambda r, xi: f(r) * dfA(r) * db(xi) + fA(r) * df(r) * db(xi) - - - G = lambda rij, rik: g(costh(rij, rik)) * hf(rij, rik) - - d1G = lambda rij, rik: (Dh1(rij, rik).T * g(costh(rij, rik)) + hf(rij, rik) * Dg1(rij, rik).T).T - d2G = lambda rij, rik: (Dh2(rij, rik).T * g(costh(rij, rik)) + hf(rij, rik) * Dg2(rij, rik).T).T - - Dh1 = lambda rij, rik: (d1h(rij, rik) * rij.T / ab(rij)).T - Dh2 = lambda rij, rik: (d2h(rij, rik) * rik.T / ab(rik)).T - - Dg1 = lambda rij, rik: (dg(costh(rij, rik)) * c1(rij, rik).T).T - Dg2 = lambda rij, rik: (dg(costh(rij, rik)) * c2(rij, rik).T).T - - d11G = lambda rij, rik: \ - Dg1(rij, rik).reshape(-1, 3, 1) * Dh1(rij, rik).reshape(-1, 1, 3) + Dh1(rij, rik).reshape(-1, 3, 1) * Dg1(rij, rik).reshape(-1, 1, 3) \ - + ((g(costh(rij, rik)) * Dh11(rij, rik).T).T + (hf(rij, rik) * Dg11(rij, rik).T).T) - - Dh11 = lambda rij, rik: \ - (d11h(rij, rik) * (((rij.reshape(-1, 3, 1) * rij.reshape(-1, 1, 3)).T/ab(rij)**2).T).T \ - + d1h(rij, rik) * ((np.eye(3) - ((rij.reshape(-1, 3, 1) * rij.reshape(-1, 1, 3)).T/ab(rij)**2).T).T/ab(rij))).T - - Dg11 = lambda rij, rik: \ - (ddg(costh(rij, rik)) * (c1(rij, rik).reshape(-1, 3, 1) * c1(rij, rik).reshape(-1, 1, 3)).T - + dg(costh(rij, rik)) * dc11(rij, rik).T).T - - - d22G = lambda rij, rik: \ - Dg2(rij, rik).reshape(-1, 3, 1) * Dh2(rij, rik).reshape(-1, 1, 3) + Dh2(rij, rik).reshape(-1, 3, 1) * Dg2(rij, rik).reshape(-1, 1, 3) \ - + ((g(costh(rij, rik)) * Dh22(rij, rik).T).T + (hf(rij, rik) * Dg22(rij, rik).T).T) - - Dh22 = lambda rij, rik: \ - (d22h(rij, rik) * (((rik.reshape(-1, 3, 1) * rik.reshape(-1, 1, 3)).T/ab(rik)**2).T).T \ - + d2h(rij, rik) * ((np.eye(3) - ((rik.reshape(-1, 3, 1) * rik.reshape(-1, 1, 3)).T/ab(rik)**2).T).T/ab(rik))).T - - Dg22 = lambda rij, rik: \ - (ddg(costh(rij, rik)) * (c2(rij, rik).reshape(-1, 3, 1) * c2(rij, rik).reshape(-1, 1, 3)).T - + dg(costh(rij, rik)) * dc22(rij, rik).T).T - - d12G = lambda rij, rik: \ - Dg1(rij, rik).reshape(-1, 3, 1) * Dh2(rij, rik).reshape(-1, 1, 3) + Dh1(rij, rik).reshape(-1, 3, 1) * Dg2(rij, rik).reshape(-1, 1, 3) \ - + ((g(costh(rij, rik)) * Dh12(rij, rik).T).T + (hf(rij, rik) * Dg12(rij, rik).T).T) - - Dh12 = lambda rij, rik: \ - (d12h(rij, rik) * (rij.reshape(-1, 3, 1) * rik.reshape(-1, 1, 3)).T/(ab(rij)*ab(rik))).T - - Dg12 = lambda rij, rik: \ - (ddg(costh(rij, rik)) * (c1(rij, rik).reshape(-1, 3, 1) * c2(rij, rik).reshape(-1, 1, 3)).T - + dg(costh(rij, rik)) * dc12(rij, rik).T).T - - # Helping functions - costh = lambda rij, rik: np.sum(rij*rik, axis=1) / (ab(rij)*ab(rik)) - - c1 = lambda rij, rik: ((rik.T/ab(rik) - rij.T/ab(rij) * costh(rij, rik)) / ab(rij)).T - c2 = lambda rij, rik: ((rij.T/ab(rij) - rik.T/ab(rik) * costh(rij, rik)) / ab(rik)).T - - dc11 = lambda rij, rik: \ - ((- c1(rij, rik).reshape(-1, 3, 1) * rij.reshape(-1, 1, 3) \ - - rij.reshape(-1, 3, 1) * c1(rij, rik).reshape(-1, 1, 3) \ - - (costh(rij, rik) * (np.eye(3) - ((rij.reshape(-1, 1, 3)*rij.reshape(-1, 3, 1)).T/ab(rij)**2).T).T).T \ - ).T/ab(rij)**2).T - dc22 = lambda rij, rik: \ - ((- c2(rij, rik).reshape(-1, 3, 1) * rik.reshape(-1, 1, 3) \ - - rik.reshape(-1, 3, 1) * c2(rij, rik).reshape(-1, 1, 3) \ - - (costh(rij, rik) * (np.eye(3) - ((rik.reshape(-1, 1, 3)*rik.reshape(-1, 3, 1)).T/ab(rik)**2).T).T).T \ - ).T/ab(rik)**2).T - - dc12 = lambda rij, rik: \ - (((np.eye(3) - ((rij.reshape(-1, 1, 3)*rij.reshape(-1, 3, 1)).T/ab(rij)**2).T).T/ab(rij) - - (c1(rij, rik).reshape(-1, 3, 1) * rik.reshape(-1, 1, 3)).T/ab(rik) \ - )/ab(rik)).T - - return { - 'F': F, - 'G': G, - 'd1F': d1F, - 'd2F': d2F, - 'd11F': d11F, - 'd12F': d12F, - 'd22F': d22F, - 'd1G': d1G, - 'd2G': d2G, - 'd11G': d11G, - 'd22G': d22G, - 'd12G': d12G, - 'cutoff': R_2, - } diff --git a/matscipy/calculators/calculator.py b/matscipy/calculators/calculator.py new file mode 100644 index 00000000..eb69dc21 --- /dev/null +++ b/matscipy/calculators/calculator.py @@ -0,0 +1,267 @@ +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014-2017) James Kermode, Warwick University +# Lars Pastewka, Karlsruhe Institute of Technology +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== +import numpy as np + +from scipy.sparse.linalg import cg + +from ase.calculators.calculator import Calculator + +from ..elasticity import Voigt_6_to_full_3x3_stress + +from ..numpy_tricks import mabincount + + +class MatscipyCalculator(Calculator): + def get_hessian(self, atoms, format='sparse', divide_by_masses=False): + """ + Calculate the Hessian matrix for a pair potential. For an atomic + configuration with N atoms in d dimensions the hessian matrix is a + symmetric, hermitian matrix with a shape of (d*N,d*N). The matrix is + in general a sparse matrix, which consists of dense blocks of shape + (d,d), which are the mixed second derivatives. + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + format: str, optional + Output format of the Hessian matrix, either 'dense', 'sparse' or + 'neighbour-list'. The format 'sparse' returns a sparse matrix + representations of scipy. The format 'neighbor-list' returns + a representation within matscipy's and ASE's neighbor list + format, i.e. the Hessian is returned per neighbor. + (Default: 'dense') + divide_by_masses : bool, optional + Divided each block entry n the Hessian matrix by sqrt(m_i m_j) + where m_i and m_j are the masses of the two atoms for the Hessian + matrix. + + Returns + ------- + If format=='sparse': + hessian : scipy.sparse.bsr_matrix + Hessian matrix in sparse matrix representation + If format=='neighbor-list' + hessian_ncc : np.ndarray + Array containing the Hessian blocks per atom pair + distances_nc : np.ndarray + Distance vectors between atom pairs + """ + raise NotImplementedError + + def get_born_elastic_constants(self, atoms): + """ + Compute the Born elastic constants. + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + """ + H_pcc, i_p, j_p, dr_pc, abs_dr_p = self.get_hessian(atoms, 'neighbour-list') + + # Second derivative + C_pabab = H_pcc.reshape(-1, 3, 1, 3, 1) * dr_pc.reshape(-1, 1, 3, 1, 1) * dr_pc.reshape(-1, 1, 1, 1, 3) + C_abab = -C_pabab.sum(axis=0) / (2*atoms.get_volume()) + + # Symmetrize elastic constant tensor + C_abab = (C_abab + C_abab.swapaxes(0, 1) + C_abab.swapaxes(2, 3) + C_abab.swapaxes(0, 1).swapaxes(2, 3)) / 4 + + return C_abab + + def get_stress_contribution_to_elastic_constants(self, atoms): + """ + Compute the correction to the elastic constants due to non-zero stress in the configuration. + Stress term results from working with the Cauchy stress. + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + """ + stress_cc = Voigt_6_to_full_3x3_stress(self.get_stress()) + delta_cc = np.identity(3) + C_abab = delta_cc.reshape(3, 1, 3, 1) * stress_cc.reshape(1, 3, 1, 3) - \ + (delta_cc.reshape(3, 3, 1, 1) * stress_cc.reshape(1, 1, 3, 3) + \ + delta_cc.reshape(1, 1, 3, 3) * stress_cc.reshape(3, 3, 1, 1)) / 2 + + # Symmetrize elastic constant tensor + C_abab = (C_abab + C_abab.swapaxes(0, 1) + C_abab.swapaxes(2, 3) + C_abab.swapaxes(0, 1).swapaxes(2, 3)) / 4 + + return C_abab + + def get_birch_coefficients(self, atoms): + """ + Compute the Birch coefficients (Effective elastic constants at non-zero stress). + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + """ + if self.atoms is None: + self.atoms = atoms + + # Born (affine) elastic constants + calculator = atoms.get_calculator() + bornC_abab = calculator.get_born_elastic_constants(atoms) + + # Stress contribution to elastic constants + stressC_abab = calculator.get_stress_contribution_to_elastic_constants(atoms) + + return bornC_abab + stressC_abab + + + def get_nonaffine_forces(self, atoms): + """ + Compute the non-affine forces which result from an affine deformation of atoms. + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + """ + nat = len(atoms) + + H_pcc, i_p, j_p, dr_pc, abs_dr_p = self.get_hessian(atoms, 'neighbour-list') + + naF_pcab = -0.5 * H_pcc.reshape(-1, 3, 3, 1) * dr_pc.reshape(-1, 1, 1, 3) + + naforces_icab = mabincount(i_p, naF_pcab, nat) - mabincount(j_p, naF_pcab, nat) + + return naforces_icab + + def get_non_affine_contribution_to_elastic_constants(self, atoms, eigenvalues=None, eigenvectors=None, tol=1e-5): + """ + Compute the correction of non-affine displacements to the elasticity tensor. + The computation of the occuring inverse of the Hessian matrix is bypassed by using a cg solver. + + If eigenvalues and and eigenvectors are given the inverse of the Hessian can be easily computed. + + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + eigenvalues: array + Eigenvalues in ascending order obtained by diagonalization of Hessian matrix. + If given + + eigenvectors: array + Eigenvectors corresponding to eigenvalues. + + tol: float + Tolerance for the conjugate-gradient solver. + + """ + + nat = len(atoms) + + calc = atoms.get_calculator() + + C_abab = np.zeros((3,3,3,3)) + + if (eigenvalues is not None) and (eigenvectors is not None): + naforces_icab = calc.get_nonaffine_forces(atoms) + + G_incc = (eigenvectors.T).reshape(-1, 3*nat, 1, 1) * naforces_icab.reshape(1, 3*nat, 3, 3) + G_incc = (G_incc.T/np.sqrt(eigenvalues)).T + G_icc = np.sum(G_incc, axis=1) + C_abab = np.sum(G_icc.reshape(-1,3,3,1,1) * G_icc.reshape(-1,1,1,3,3), axis=0) + + else: + H_nn = calc.get_hessian(atoms, "sparse") + naforces_icab = calc.get_nonaffine_forces(atoms) + + D_iab = np.zeros((3*nat, 3, 3)) + for i in range(3): + for j in range(3): + x, info = cg(H_nn, naforces_icab[:, :, i, j].flatten(), atol=tol) + if info != 0: + raise RuntimeError(" info > 0: CG tolerance not achieved, info < 0: Exceeded number of iterations.") + D_iab[:,i,j] = x + + C_abab = np.sum(naforces_icab.reshape(3*nat, 3, 3, 1, 1) * D_iab.reshape(3*nat, 1, 1, 3, 3), axis=0) + + # Symmetrize + C_abab = (C_abab + C_abab.swapaxes(0, 1) + C_abab.swapaxes(2, 3) + C_abab.swapaxes(0, 1).swapaxes(2, 3)) / 4 + + return -C_abab/atoms.get_volume() + + def get_numerical_non_affine_forces(self, atoms, d=1e-6): + """ + + Calculate numerical non-affine forces using central finite differences. + This is done by deforming the box, rescaling atoms and measure the force. + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + """ + + nat = len(atoms) + cell = atoms.cell.copy() + fna_ncc = np.zeros((nat, 3, 3, 3)) + + for i in range(3): + # Diagonal + x = np.eye(3) + x[i, i] += d + atoms.set_cell(np.dot(cell, x), scale_atoms=True) + fplus = atoms.get_forces() + + x[i, i] -= 2 * d + atoms.set_cell(np.dot(cell, x), scale_atoms=True) + fminus = atoms.get_forces() + + naForces_ncc = (fplus - fminus) / (2 * d) + fna_ncc[:, 0, i, i] = naForces_ncc[:, 0] + fna_ncc[:, 1, i, i] = naForces_ncc[:, 1] + fna_ncc[:, 2, i, i] = naForces_ncc[:, 2] + + # Off diagonal + j = i - 2 + x[i, j] = d + x[j, i] = d + atoms.set_cell(np.dot(cell, x), scale_atoms=True) + fplus = atoms.get_forces() + + x[i, j] = -d + x[j, i] = -d + atoms.set_cell(np.dot(cell, x), scale_atoms=True) + fminus = atoms.get_forces() + + naForces_ncc = (fplus - fminus) / (4 * d) + fna_ncc[:, 0, i, j] = naForces_ncc[:, 0] + fna_ncc[:, 0, j, i] = naForces_ncc[:, 0] + fna_ncc[:, 1, i, j] = naForces_ncc[:, 1] + fna_ncc[:, 1, j, i] = naForces_ncc[:, 1] + fna_ncc[:, 2, i, j] = naForces_ncc[:, 2] + fna_ncc[:, 2, j, i] = naForces_ncc[:, 2] + + return fna_ncc diff --git a/matscipy/calculators/eam/__init__.py b/matscipy/calculators/eam/__init__.py index 878c9e4b..9b06b472 100644 --- a/matscipy/calculators/eam/__init__.py +++ b/matscipy/calculators/eam/__init__.py @@ -1,27 +1,25 @@ -# ====================================================================== -# matscipy - Python materials science tools -# https://github.com/libAtoms/matscipy -# -# Copyright (2014) James Kermode, King's College London -# Lars Pastewka, Karlsruhe Institute of Technology -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# ====================================================================== -"""Implements the Embedded Atom Method""" - -from __future__ import absolute_import - -from .calculator import EAM -from .io import mix_eam, read_eam, write_eam -from .average_atom import average_potential +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014) James Kermode, King's College London +# Lars Pastewka, Karlsruhe Institute of Technology +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== +"""Implements the Embedded Atom Method""" + +from .calculator import EAM +from .io import mix_eam, read_eam, write_eam +from .average_atom import average_potential diff --git a/matscipy/calculators/eam/average_atom.py b/matscipy/calculators/eam/average_atom.py index 308928ee..5984792d 100644 --- a/matscipy/calculators/eam/average_atom.py +++ b/matscipy/calculators/eam/average_atom.py @@ -19,7 +19,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import division, print_function from .io import EAMParameters import numpy as np diff --git a/matscipy/calculators/eam/io.py b/matscipy/calculators/eam/io.py index dcd046e6..fd84268c 100755 --- a/matscipy/calculators/eam/io.py +++ b/matscipy/calculators/eam/io.py @@ -22,8 +22,6 @@ # ====================================================================== """Read and write tabulated EAM potentials""" -from __future__ import division, print_function - from collections import namedtuple import numpy as np diff --git a/matscipy/calculators/fitting.py b/matscipy/calculators/fitting.py index bb938170..17ce96ad 100644 --- a/matscipy/calculators/fitting.py +++ b/matscipy/calculators/fitting.py @@ -24,8 +24,6 @@ Helper routines for potential fitting """ -from __future__ import print_function - from math import atanh, sqrt, tanh, isnan import sys diff --git a/matscipy/calculators/bop_sw/__init__.py b/matscipy/calculators/manybody/__init__.py similarity index 85% rename from matscipy/calculators/bop_sw/__init__.py rename to matscipy/calculators/manybody/__init__.py index 2ee020ae..eada54f6 100644 --- a/matscipy/calculators/bop_sw/__init__.py +++ b/matscipy/calculators/manybody/__init__.py @@ -19,7 +19,5 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import absolute_import - -from .calculator import AbellTersoffBrennerStillingerWeber -from .explicit_forms import KumagaiTersoff, TersoffIII, StillingerWeber +from .calculator import Manybody +from .explicit_forms import Kumagai, TersoffBrenner, StillingerWeber diff --git a/matscipy/calculators/manybody/calculator.py b/matscipy/calculators/manybody/calculator.py new file mode 100644 index 00000000..2044c29c --- /dev/null +++ b/matscipy/calculators/manybody/calculator.py @@ -0,0 +1,757 @@ +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014-2018) James Kermode, King's College London +# Lars Pastewka, University of Freiburg +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== + +""" +Bond Order Potential. +""" + +# +# Coding convention +# * All numpy arrays are suffixed with the array dimensions +# * The suffix stands for a certain type of dimension: +# - n: Atomic index, i.e. array dimension of length nb_atoms +# - p: Pair index, i.e. array dimension of length nb_pairs +# - t: Triplet index, i.e. array dimension of length nb_triplets +# - c: Cartesian index, array dimension of length 3 +# - a: Cartesian index for the first dimension of the deformation gradient, array dimension of length 3 +# - b: Cartesian index for the second dimension of the deformation gradient, array dimension of length 3 +# + +import numpy as np + +from scipy.sparse.linalg import cg + +import ase + +from scipy.sparse import bsr_matrix + +from ase.calculators.calculator import Calculator + +from ...elasticity import Voigt_6_to_full_3x3_stress +from ...neighbours import find_indices_of_reversed_pairs, first_neighbours, neighbour_list, triplet_list +from ...numpy_tricks import mabincount + + +def _o(x, y, z=None): + """Outer product""" + if z is None: + return x.reshape(-1, 3, 1) * y.reshape(-1, 1, 3) + else: + return x.reshape(-1, 3, 1, 1) * y.reshape(-1, 1, 3, 1) * z.reshape(-1, 1, 1, 3) + + +class Manybody(Calculator): + implemented_properties = ['free_energy', 'energy', 'stress', 'forces'] + default_parameters = {} + name = 'Manybody' + + def __init__(self, atom_type, pair_type, F, G, d1F, d2F, d11F, d22F, d12F, d1G, d11G, d2G, d22G, d12G, cutoff): + Calculator.__init__(self) + self.atom_type = atom_type + self.pair_type = pair_type + self.F = F + self.G = G + self.d1F = d1F + self.d2F = d2F + self.d11F = d11F + self.d22F = d22F + self.d12F = d12F + self.d2G = d2G + self.d1G = d1G + self.d22G = d22G + self.d11G = d11G + self.d12G = d12G + + self.cutoff = cutoff + + def get_cutoff(self, atoms): + if np.isscalar(self.cutoff): + return self.cutoff + + # get internal atom types from atomic numbers + elements = set(atoms.numbers) + + # loop over all possible element combinations + cutoff = 0 + for i in elements: + ii = self.atom_type(i) + for j in elements: + jj = self.atom_type(j) + p = self.pair_type(ii, jj) + cutoff = max(cutoff, self.cutoff[p]) + return cutoff + + def calculate(self, atoms, properties, system_changes): + Calculator.calculate(self, atoms, properties, system_changes) + + # get internal atom types from atomic numbers + t_n = self.atom_type(atoms.numbers) + cutoff = self.get_cutoff(atoms) + + # construct neighbor list + i_p, j_p, r_p, r_pc = neighbour_list('ijdD', atoms=atoms, cutoff=cutoff) + + nb_atoms = len(self.atoms) + nb_pairs = len(i_p) + + # normal vectors + n_pc = (r_pc.T / r_p).T + + # construct triplet list + first_n = first_neighbours(nb_atoms, i_p) + ij_t, ik_t = triplet_list(first_n) + + # construct lists with atom and pair types + ti_p = t_n[i_p] + tij_p = self.pair_type(ti_p, t_n[j_p]) + ti_t = t_n[i_p[ij_t]] + tij_t = self.pair_type(ti_t, t_n[j_p[ij_t]]) + tik_t = self.pair_type(ti_t, t_n[j_p[ik_t]]) + + # potential-dependent functions + G_t = self.G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d1G_tc = self.d1G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d2G_tc = self.d2G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + + xi_p = np.bincount(ij_t, weights=G_t, minlength=nb_pairs) + + F_p = self.F(r_p, xi_p, ti_p, tij_p) + d1F_p = self.d1F(r_p, xi_p, ti_p, tij_p) + d2F_p = self.d2F(r_p, xi_p, ti_p, tij_p) + d2F_d2G_t = (d2F_p[ij_t] * d2G_tc.T).T + + # calculate energy + epot = 0.5 * np.sum(F_p) + + # calculate forces (per pair) + f_pc = (d1F_p * n_pc.T + + d2F_p * mabincount(ij_t, d1G_tc, nb_pairs).T + + mabincount(ik_t, d2F_d2G_t, nb_pairs).T).T + + # collect atomic forces + f_nc = 0.5 * (mabincount(i_p, f_pc, nb_atoms) - mabincount(j_p, f_pc, nb_atoms)) + + # Virial + virial_v = 0.5 * np.array([r_pc[:, 0] * f_pc.T[0], # xx + r_pc[:, 1] * f_pc.T[1], # yy + r_pc[:, 2] * f_pc.T[2], # zz + r_pc[:, 1] * f_pc.T[2], # yz + r_pc[:, 0] * f_pc.T[2], # xz + r_pc[:, 0] * f_pc.T[1]]).sum(axis=1) # xy + + self.results = {'free_energy': epot, + 'energy': epot, + 'stress': virial_v / self.atoms.get_volume(), + 'forces': f_nc} + + def get_hessian(self, atoms, format='sparse', divide_by_masses=False): + """ + Calculate the Hessian matrix for a bond order potential. + For an atomic configuration with N atoms in d dimensions the hessian matrix is a symmetric, hermitian matrix + with a shape of (d*N,d*N). The matrix is in general a sparse matrix, which consists of dense blocks of shape (d,d), which + are the mixed second derivatives. + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + format: "sparse" or "neighbour-list" + Output format of the hessian matrix. + + divide_by_masses: bool + if true return the dynamic matrix else hessian matrix + + Returns + ------- + bsr_matrix + either hessian or dynamic matrix + + Restrictions + ---------- + This method is currently only implemented for three dimensional systems + """ + if self.atoms is None: + self.atoms = atoms + + # get internal atom types from atomic numbers + t_n = self.atom_type(atoms.numbers) + cutoff = self.get_cutoff(atoms) + + # construct neighbor list + i_p, j_p, r_p, r_pc = neighbour_list('ijdD', atoms=atoms, cutoff=2 * cutoff) + + mask_p = r_p > cutoff + + nb_atoms = len(self.atoms) + nb_pairs = len(i_p) + + # reverse pairs + tr_p = find_indices_of_reversed_pairs(i_p, j_p, r_p) + + # normal vectors + n_pc = (r_pc.T / r_p).T + + # construct triplet list (we need jk_t here, hence neighbor must be to 2 * cutoff) + first_n = first_neighbours(nb_atoms, i_p) + ij_t, ik_t, jk_t = triplet_list(first_n, r_p, cutoff, i_p, j_p) + first_p = first_neighbours(len(i_p), ij_t) + nb_triplets = len(ij_t) + + # construct lists with atom and pair types + ti_p = t_n[i_p] + tij_p = self.pair_type(ti_p, t_n[j_p]) + ti_t = t_n[i_p[ij_t]] + tij_t = self.pair_type(ti_t, t_n[j_p[ij_t]]) + tik_t = self.pair_type(ti_t, t_n[j_p[ik_t]]) + + # potential-dependent functions + G_t = self.G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d1G_tc = self.d1G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d2G_tc = self.d2G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d11G_tcc = self.d11G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d12G_tcc = self.d12G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d22G_tcc = self.d22G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + + xi_p = np.bincount(ij_t, weights=G_t, minlength=nb_pairs) + + d1F_p = self.d1F(r_p, xi_p, ti_p, tij_p) + d1F_p[mask_p] = 0.0 # we need to explicitly exclude everything with r > cutoff + d2F_p = self.d2F(r_p, xi_p, ti_p, tij_p) + d2F_p[mask_p] = 0.0 + d11F_p = self.d11F(r_p, xi_p, ti_p, tij_p) + d11F_p[mask_p] = 0.0 + d12F_p = self.d12F(r_p, xi_p, ti_p, tij_p) + d12F_p[mask_p] = 0.0 + d22F_p = self.d22F(r_p, xi_p, ti_p, tij_p) + d22F_p[mask_p] = 0.0 + + # Hessian term #4 + nn_pcc = _o(n_pc, n_pc) + H_pcc = -(d1F_p * (np.eye(3) - nn_pcc).T / r_p).T + + # Hessian term #1 + H_pcc -= (d11F_p * nn_pcc.T).T + + # Hessian term #2 + H_temp3_t = (d12F_p[ij_t] * _o(d2G_tc, n_pc[ij_t]).T).T + H_temp4_t = (d12F_p[ij_t] * _o(d1G_tc, n_pc[ij_t]).T).T + + # Hessian term #5 + H_temp2_t = (d2F_p[ij_t] * d22G_tcc.T).T + H_temp_t = (d2F_p[ij_t] * d11G_tcc.T).T + H_temp1_t = (d2F_p[ij_t] * d12G_tcc.T).T + + # Hessian term #3 + + ## Terms involving D_1 * D_1 + d1G_pc = mabincount(ij_t, d1G_tc, nb_pairs) + H_pcc -= (d22F_p * _o(d1G_pc, d1G_pc).T).T + + ## Terms involving D_2 * D_2 + d2G_pc = mabincount(ij_t, d2G_tc, nb_pairs) + Q1 = _o((d22F_p * d2G_pc.T).T[ij_t], d2G_tc) + + ## Terms involving D_1 * D_2 + Q2 = _o((d22F_p * d1G_pc.T).T[ij_t], d2G_tc) + + H_pcc -= (d22F_p * _o(d2G_pc, d1G_pc).T).T + + H_pcc += \ + - mabincount(ij_t, weights=H_temp_t, minlength=nb_pairs) \ + + mabincount(jk_t, weights=H_temp1_t, minlength=nb_pairs) \ + - mabincount(tr_p[ij_t], weights=H_temp1_t, minlength=nb_pairs) \ + - mabincount(ik_t, weights=H_temp1_t, minlength=nb_pairs) \ + - mabincount(ik_t, weights=H_temp2_t, minlength=nb_pairs) \ + + mabincount(tr_p[jk_t], weights=H_temp3_t, minlength=nb_pairs) \ + - mabincount(ij_t, weights=H_temp3_t, minlength=nb_pairs) \ + - mabincount(tr_p[ik_t], weights=H_temp3_t, minlength=nb_pairs) \ + - mabincount(ij_t, weights=H_temp4_t, minlength=nb_pairs) \ + - mabincount(tr_p[ij_t], weights=H_temp4_t, minlength=nb_pairs) \ + - mabincount(ik_t, weights=Q1, minlength=nb_pairs) \ + + mabincount(jk_t, weights=Q2, minlength=nb_pairs) \ + - mabincount(ik_t, weights=Q2, minlength=nb_pairs) + + for il_im in range(nb_triplets): + il = ij_t[il_im] + im = ik_t[il_im] + lm = jk_t[il_im] + ti = ti_t[il_im] + tij = tij_t[il_im] + tim = tik_t[il_im] + til = tij_t[il_im] + for t in range(first_p[il], first_p[il + 1]): + ij = ik_t[t] + if ij != il and ij != im: + r_p_ij = np.array([r_pc[ij]]) + r_p_il = np.array([r_pc[il]]) + r_p_im = np.array([r_pc[im]]) + H_pcc[lm, :, :] += (0.5 * d22F_p[ij] * (_o(self.d2G(r_p_ij, r_p_il, ti, tij, til), + self.d2G(r_p_ij, r_p_im, ti, tij, tim))).T).T.squeeze() + + # Add the conjugate terms (symmetrize Hessian) + H_pcc += H_pcc.transpose(0, 2, 1)[tr_p] + + if format == "sparse": + # Construct full diagonal terms from off-diagonal terms + H_acc = np.zeros([nb_atoms, 3, 3]) + for x in range(3): + for y in range(3): + H_acc[:, x, y] = -np.bincount(i_p, weights=H_pcc[:, x, y]) + + if divide_by_masses: + mass_nat = atoms.get_masses() + geom_mean_mass_n = np.sqrt(mass_nat[i_p] * mass_nat[j_p]) + return \ + bsr_matrix(((H_pcc.T / (2 * geom_mean_mass_n)).T, j_p, first_n), shape=(3 * nb_atoms, 3 * nb_atoms)) \ + + bsr_matrix(((H_acc.T / (2 * mass_nat)).T, np.arange(nb_atoms), np.arange(nb_atoms + 1)), + shape=(3 * nb_atoms, 3 * nb_atoms)) + else: + return \ + bsr_matrix((H_pcc / 2, j_p, first_n), shape=(3 * nb_atoms, 3 * nb_atoms)) \ + + bsr_matrix((H_acc / 2, np.arange(nb_atoms), np.arange(nb_atoms + 1)), + shape=(3 * nb_atoms, 3 * nb_atoms)) + + # Neighbour list format + elif format == "neighbour-list": + return H_pcc / 2, i_p, j_p, r_pc, r_p + + def get_second_derivative(self, atoms, drda_pc, drdb_pc, i_p=None, j_p=None, r_p=None, r_pc=None): + """ + Calculate the second derivative of the energy with respect to arbitrary variables a and b. + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + drda_pc/drdb_pc: array_like + Derivative of atom positions with respect to variable a/b. + + i_p: array + First atom index + + j_p: array + Second atom index + + r_p: array + Absolute distance + + r_pc: array + Distance vector + + """ + if self.atoms is None: + self.atoms = atoms + + # get internal atom types from atomic numbers + t_n = self.atom_type(atoms.numbers) + cutoff = self.get_cutoff(atoms) + + if i_p is None or j_p is None or r_p is None or r_pc is None: + # We need to construct the neighbor list ourselves + i_p, j_p, r_p, r_pc = neighbour_list('ijdD', atoms=atoms, cutoff=cutoff) + + nb_atoms = len(self.atoms) + nb_pairs = len(i_p) + + # normal vectors + n_pc = (r_pc.T / r_p).T + + # derivative of the lengths of distance vectors + drda_p = (n_pc * drda_pc).sum(axis=1) + drdb_p = (n_pc * drdb_pc).sum(axis=1) + + # construct triplet list (we don't need jk_t here, hence neighbor to cutoff suffices) + first_n = first_neighbours(nb_atoms, i_p) + ij_t, ik_t, jk_t = triplet_list(first_n, r_p, cutoff, i_p, j_p) + + # construct lists with atom and pair types + ti_p = t_n[i_p] + tij_p = self.pair_type(ti_p, t_n[j_p]) + ti_t = t_n[i_p[ij_t]] + tij_t = self.pair_type(ti_t, t_n[j_p[ij_t]]) + tik_t = self.pair_type(ti_t, t_n[j_p[ik_t]]) + + # potential-dependent functions + G_t = self.G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d1G_tc = self.d1G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d2G_tc = self.d2G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d11G_tcc = self.d11G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d12G_tcc = self.d12G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d22G_tcc = self.d22G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + + xi_p = np.bincount(ij_t, weights=G_t, minlength=nb_pairs) + + d1F_p = self.d1F(r_p, xi_p, ti_p, tij_p) + d2F_p = self.d2F(r_p, xi_p, ti_p, tij_p) + d11F_p = self.d11F(r_p, xi_p, ti_p, tij_p) + d12F_p = self.d12F(r_p, xi_p, ti_p, tij_p) + d22F_p = self.d22F(r_p, xi_p, ti_p, tij_p) + + # Term 1 + T1 = (d11F_p * drda_p * drdb_p).sum() + + # Term 2 + T2 = (d12F_p[ij_t] * (d2G_tc * drda_pc[ik_t]).sum(axis=1) * drdb_p[ij_t]).sum() + T2 += (d12F_p[ij_t] * (d2G_tc * drdb_pc[ik_t]).sum(axis=1) * drda_p[ij_t]).sum() + T2 += (d12F_p[ij_t] * (d1G_tc * drda_pc[ij_t]).sum(axis=1) * drdb_p[ij_t]).sum() + T2 += (d12F_p[ij_t] * (d1G_tc * drdb_pc[ij_t]).sum(axis=1) * drda_p[ij_t]).sum() + + # Term 3 + dxida_t = (d1G_tc * drda_pc[ij_t]).sum(axis=1) + (d2G_tc * drda_pc[ik_t]).sum(axis=1) + dxidb_t = (d1G_tc * drdb_pc[ij_t]).sum(axis=1) + (d2G_tc * drdb_pc[ik_t]).sum(axis=1) + T3 = (d22F_p * + np.bincount(ij_t, weights=dxida_t, minlength=nb_pairs) * + np.bincount(ij_t, weights=dxidb_t, minlength=nb_pairs)).sum() + + # Term 4 + Q_pcc = ((np.eye(3) - _o(n_pc, n_pc)).T / r_p).T + + T4 = (d1F_p * ((Q_pcc * drda_pc.reshape(-1, 3, 1)).sum(axis=1) * drdb_pc).sum(axis=1)).sum() + + # Term 5 + T5_t = ((d11G_tcc * drdb_pc[ij_t].reshape(-1, 3, 1)).sum(axis=1) * drda_pc[ij_t]).sum(axis=1) + T5_t += ((drdb_pc[ik_t].reshape(-1, 1, 3) * d12G_tcc).sum(axis=2) * drda_pc[ij_t]).sum(axis=1) + T5_t += ((drdb_pc[ij_t].reshape(-1, 3, 1) * d12G_tcc).sum(axis=1) * drda_pc[ik_t]).sum(axis=1) + T5_t += ((d22G_tcc * drdb_pc[ik_t].reshape(-1, 3, 1)).sum(axis=1) * drda_pc[ik_t]).sum(axis=1) + T5 = (d2F_p * np.bincount(ij_t, weights=T5_t, minlength=nb_pairs)).sum() + + return T1 + T2 + T3 + T4 + T5 + + def get_hessian_from_second_derivative(self, atoms): + """ + Compute the Hessian matrix from second derivatives. + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + """ + + if self.atoms is None: + self.atoms = atoms + + i_p, j_p, r_p, r_pc = neighbour_list('ijdD', atoms=atoms, cutoff=2 * self.get_cutoff(atoms)) + + nb_atoms = len(self.atoms) + nb_pairs = len(i_p) + + H_ab = np.zeros((3 * nb_atoms, 3 * nb_atoms)) + + for m in range(0, nb_atoms): + for cm in range(3): + drda_pc = np.zeros((nb_pairs, 3)) + drda_pc[i_p == m, cm] = 1 + drda_pc[j_p == m, cm] = -1 + for l in range(0, nb_atoms): + for cl in range(3): + drdb_pc = np.zeros((nb_pairs, 3)) + drdb_pc[i_p == l, cl] = 1 + drdb_pc[j_p == l, cl] = -1 + H_ab[3 * m + cm, 3 * l + cl] = \ + self.get_second_derivative(atoms, drda_pc, drdb_pc, i_p=i_p, j_p=j_p, r_p=r_p, r_pc=r_pc) + + return H_ab / 2 + + def get_non_affine_forces_from_second_derivative(self, atoms): + """ + Compute the analytical non-affine forces. + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + """ + + if self.atoms is None: + self.atoms = atoms + + i_p, j_p, r_p, r_pc = neighbour_list('ijdD', atoms=atoms, cutoff=2 * self.get_cutoff(atoms)) + + nb_atoms = len(self.atoms) + nb_pairs = len(i_p) + + naF_ncab = np.zeros((nb_atoms, 3, 3, 3)) + + for m in range(0, nb_atoms): + for cm in range(3): + drdb_pc = np.zeros((nb_pairs, 3)) + drdb_pc[i_p == m, cm] = 1 + drdb_pc[j_p == m, cm] = -1 + for alpha in range(3): + for beta in range(3): + drda_pc = np.zeros((nb_pairs, 3)) + drda_pc[:, alpha] = r_pc[:, beta] + naF_ncab[m, cm, alpha, beta] = \ + self.get_second_derivative(atoms, drda_pc, drdb_pc, i_p=i_p, j_p=j_p, r_p=r_p, r_pc=r_pc) + return naF_ncab / 2 + + def get_born_elastic_constants(self, atoms): + """ + Compute the Born elastic constants. + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + """ + + if self.atoms is None: + self.atoms = atoms + + i_p, j_p, r_p, r_pc = neighbour_list('ijdD', atoms=atoms, cutoff=2 * self.get_cutoff(atoms)) + + nb_pairs = len(i_p) + + C_abab = np.zeros((3, 3, 3, 3)) + + for alpha in range(3): + for beta in range(3): + drda_pc = np.zeros((nb_pairs, 3)) + drda_pc[:, alpha] = r_pc[:, beta] / 2 + drda_pc[:, beta] += r_pc[:, alpha] / 2 + for nu in range(3): + for mu in range(3): + drdb_pc = np.zeros((nb_pairs, 3)) + drdb_pc[:, nu] = r_pc[:, mu] / 2 + drdb_pc[:, mu] += r_pc[:, nu] / 2 + C_abab[alpha, beta, nu, mu] = \ + self.get_second_derivative(atoms, drda_pc, drdb_pc, i_p=i_p, j_p=j_p, r_p=r_p, r_pc=r_pc) + + C_abab /= (2 * atoms.get_volume()) + + return C_abab + + def get_stress_contribution_to_elastic_constants(self, atoms): + """ + Compute the correction to the elastic constants due to non-zero stress in the configuration. + Stress term results from working with the Cauchy stress. + + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + """ + + if self.atoms is None: + self.atoms = atoms + + # Add stress term that comes from working with the Cauchy stress + stress_ab = Voigt_6_to_full_3x3_stress(self.get_stress()) + delta_ab = np.identity(3) + C_abab = delta_ab.reshape(3, 1, 3, 1) * stress_ab.reshape(1, 3, 1, 3) - \ + (delta_ab.reshape(3, 3, 1, 1) * stress_ab.reshape(1, 1, 3, 3) + \ + delta_ab.reshape(1, 1, 3, 3) * stress_ab.reshape(3, 3, 1, 1)) / 2 + + C_abab = (C_abab + C_abab.swapaxes(0, 1) + C_abab.swapaxes(2, 3) + C_abab.swapaxes(0, 1).swapaxes(2, 3)) / 4 + + return C_abab + + def get_birch_coefficients(self, atoms): + """ + Compute the Birch coefficients (Effective elastic constants at non-zero stress). + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + """ + + if self.atoms is None: + self.atoms = atoms + + # Born (affine) elastic constants + calculator = atoms.get_calculator() + bornC_abab = calculator.get_born_elastic_constants(atoms) + + # Stress contribution to elastic constants + stressC_abab = calculator.get_stress_contribution_to_elastic_constants(atoms) + + return bornC_abab + stressC_abab + + def get_non_affine_contribution_to_elastic_constants(self, atoms, eigenvalues=None, eigenvectors=None, tol=1e-5): + """ + Compute the correction of non-affine displacements to the elasticity tensor. + The computation of the occuring inverse of the Hessian matrix is bypassed by using a cg solver. + + If eigenvalues and and eigenvectors are given the inverse of the Hessian can be easily computed. + + + Parameters + ---------- + atoms: ase.Atoms + Atomic configuration in a local or global minima. + + eigenvalues: array + Eigenvalues in ascending order obtained by diagonalization of Hessian matrix. + If given + + eigenvectors: array + Eigenvectors corresponding to eigenvalues. + + tol: float + Tolerance for the conjugate-gradient solver. + + """ + + nat = len(atoms) + + calc = atoms.get_calculator() + + if (eigenvalues is not None) and (eigenvectors is not None): + naforces_icab = calc.get_non_affine_forces(atoms) + + G_incc = (eigenvectors.T).reshape(-1, 3 * nat, 1, 1) * naforces_icab.reshape(1, 3 * nat, 3, 3) + G_incc = (G_incc.T / np.sqrt(eigenvalues)).T + G_icc = np.sum(G_incc, axis=1) + C_abab = np.sum(G_icc.reshape(-1, 3, 3, 1, 1) * G_icc.reshape(-1, 1, 1, 3, 3), axis=0) + + else: + H_nn = calc.get_hessian(atoms, "sparse") + naforces_icab = calc.get_non_affine_forces(atoms) + + D_iab = np.zeros((3 * nat, 3, 3)) + for i in range(3): + for j in range(3): + x, info = cg(H_nn, naforces_icab[:, :, i, j].flatten(), atol=tol) + if info != 0: + raise RuntimeError( + " info > 0: CG tolerance not achieved, info < 0: Exceeded number of iterations.") + D_iab[:, i, j] = x + + C_abab = np.sum(naforces_icab.reshape(3 * nat, 3, 3, 1, 1) * D_iab.reshape(3 * nat, 1, 1, 3, 3), axis=0) + + # Symmetrize + C_abab = (C_abab + C_abab.swapaxes(0, 1) + C_abab.swapaxes(2, 3) + C_abab.swapaxes(0, 1).swapaxes(2, 3)) / 4 + + return -C_abab / atoms.get_volume() + + def get_non_affine_forces(self, atoms): + if self.atoms is None: + self.atoms = atoms + + # get internal atom types from atomic numbers + t_n = self.atom_type(atoms.numbers) + cutoff = self.get_cutoff(atoms) + + # construct neighbor list + i_p, j_p, r_p, r_pc = neighbour_list('ijdD', atoms=atoms, cutoff=cutoff) + + nb_atoms = len(self.atoms) + nb_pairs = len(i_p) + + # normal vectors + n_pc = (r_pc.T / r_p).T + dn_pcc = ((np.eye(3) - _o(n_pc, n_pc)).T / r_p).T + + # construct triplet list (we don't need jk_t here, hence neighbor to cutoff suffices) + first_n = first_neighbours(nb_atoms, i_p) + ij_t, ik_t, jk_t = triplet_list(first_n, r_p, cutoff, i_p, j_p) + + # construct lists with atom and pair types + ti_p = t_n[i_p] + tij_p = self.pair_type(ti_p, t_n[j_p]) + ti_t = t_n[i_p[ij_t]] + tij_t = self.pair_type(ti_t, t_n[j_p[ij_t]]) + tik_t = self.pair_type(ti_t, t_n[j_p[ik_t]]) + + # potential-dependent functions + G_t = self.G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d1G_tc = self.d1G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d2G_tc = self.d2G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d11G_tcc = self.d11G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d12G_tcc = self.d12G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + d22G_tcc = self.d22G(r_pc[ij_t], r_pc[ik_t], ti_t, tij_t, tik_t) + + xi_p = np.bincount(ij_t, weights=G_t, minlength=nb_pairs) + + d1F_p = self.d1F(r_p, xi_p, ti_p, tij_p) + d2F_p = self.d2F(r_p, xi_p, ti_p, tij_p) + d11F_p = self.d11F(r_p, xi_p, ti_p, tij_p) + d12F_p = self.d12F(r_p, xi_p, ti_p, tij_p) + d22F_p = self.d22F(r_p, xi_p, ti_p, tij_p) + + # Derivative of xi with respect to the deformation gradient + dxidF_pab = mabincount(ij_t, _o(d1G_tc, r_pc[ij_t]) + _o(d2G_tc, r_pc[ik_t]), minlength=nb_pairs) + + # Term 1 + naF1_ncab = d11F_p.reshape(-1, 1, 1, 1) * _o(n_pc, n_pc, r_pc) + + # Term 2 + naF21_tcab = (d12F_p[ij_t] * (_o(n_pc[ij_t], d1G_tc, r_pc[ij_t]) + + _o(n_pc[ij_t], d2G_tc, r_pc[ik_t]) + + _o(d1G_tc, n_pc[ij_t], r_pc[ij_t]) + + _o(d2G_tc, n_pc[ij_t], r_pc[ij_t])).T).T + + naF22_tcab = -(d12F_p[ij_t] * (_o(n_pc[ij_t], d1G_tc, r_pc[ij_t]) + + _o(n_pc[ij_t], d2G_tc, r_pc[ik_t]) + + _o(d1G_tc, n_pc[ij_t], r_pc[ij_t])).T).T + + naF23_tcab = -(d12F_p[ij_t] * (_o(d2G_tc, n_pc[ij_t], r_pc[ij_t])).T).T + + # Term 3 + naF31_tcab = \ + d22F_p[ij_t].reshape(-1, 1, 1, 1) * d1G_tc.reshape(-1, 3, 1, 1) * dxidF_pab[ij_t].reshape(-1, 1, 3, 3) + naF32_tcab = \ + d22F_p[ij_t].reshape(-1, 1, 1, 1) * d2G_tc.reshape(-1, 3, 1, 1) * dxidF_pab[ij_t].reshape(-1, 1, 3, 3) + + # Term 4 + naF4_ncab = (d1F_p * (dn_pcc.reshape(-1, 3, 3, 1) * r_pc.reshape(-1, 1, 1, 3)).T).T + + # Term 5 + naF51_tcab = (d2F_p[ij_t] * ( + d11G_tcc.reshape(-1, 3, 3, 1) * r_pc[ij_t].reshape(-1, 1, 1, 3) + + d12G_tcc.reshape(-1, 3, 3, 1) * r_pc[ik_t].reshape(-1, 1, 1, 3) + + d22G_tcc.reshape(-1, 3, 3, 1) * r_pc[ik_t].reshape(-1, 1, 1, 3) + + (d12G_tcc.reshape(-1, 3, 3, 1)).swapaxes(1, 2) * r_pc[ij_t].reshape(-1, 1, 1, 3)).T).T + + naF52_tcab = -(d2F_p[ij_t] * ( + d11G_tcc.reshape(-1, 3, 3, 1) * r_pc[ij_t].reshape(-1, 1, 1, 3) + + d12G_tcc.reshape(-1, 3, 3, 1) * r_pc[ik_t].reshape(-1, 1, 1, 3)).T).T + + naF53_tcab = -(d2F_p[ij_t] * ( + d12G_tcc.reshape(-1, 3, 3, 1).swapaxes(1, 2) * r_pc[ij_t].reshape(-1, 1, 1, 3) + + d22G_tcc.reshape(-1, 3, 3, 1) * r_pc[ik_t].reshape(-1, 1, 1, 3)).T).T + + naforces_icab = \ + mabincount(i_p, naF1_ncab, minlength=nb_atoms) \ + - mabincount(j_p, naF1_ncab, minlength=nb_atoms) \ + + mabincount(i_p[ij_t], naF21_tcab, minlength=nb_atoms) \ + + mabincount(j_p[ij_t], naF22_tcab, minlength=nb_atoms) \ + + mabincount(j_p[ik_t], naF23_tcab, minlength=nb_atoms) \ + + mabincount(i_p[ij_t], naF31_tcab, minlength=nb_atoms) \ + - mabincount(j_p[ij_t], naF31_tcab, minlength=nb_atoms) \ + + mabincount(i_p[ij_t], naF32_tcab, minlength=nb_atoms) \ + - mabincount(j_p[ik_t], naF32_tcab, minlength=nb_atoms) \ + + mabincount(i_p, naF4_ncab, minlength=nb_atoms) \ + - mabincount(j_p, naF4_ncab, minlength=nb_atoms) \ + + mabincount(i_p[ij_t], naF51_tcab, minlength=nb_atoms) \ + + mabincount(j_p[ij_t], naF52_tcab, minlength=nb_atoms) \ + + mabincount(j_p[ik_t], naF53_tcab, minlength=nb_atoms) + + return naforces_icab / 2 diff --git a/matscipy/calculators/bop_sw/explicit_forms/__init__.py b/matscipy/calculators/manybody/explicit_forms/__init__.py similarity index 90% rename from matscipy/calculators/bop_sw/explicit_forms/__init__.py rename to matscipy/calculators/manybody/explicit_forms/__init__.py index 9f01be14..62707aec 100644 --- a/matscipy/calculators/bop_sw/explicit_forms/__init__.py +++ b/matscipy/calculators/manybody/explicit_forms/__init__.py @@ -19,8 +19,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import absolute_import - -from .kumagai import KumagaiTersoff -from .tersoff3 import TersoffIII +from .kumagai import Kumagai +from .tersoff_brenner import TersoffBrenner from .stillinger_weber import StillingerWeber diff --git a/matscipy/calculators/bop_sw/explicit_forms/kumagai.py b/matscipy/calculators/manybody/explicit_forms/kumagai.py similarity index 67% rename from matscipy/calculators/bop_sw/explicit_forms/kumagai.py rename to matscipy/calculators/manybody/explicit_forms/kumagai.py index 3896773f..945efe91 100644 --- a/matscipy/calculators/bop_sw/explicit_forms/kumagai.py +++ b/matscipy/calculators/manybody/explicit_forms/kumagai.py @@ -1,11 +1,50 @@ -import numpy as np -from collections import namedtuple +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014-2018) James Kermode, King's College London +# Lars Pastewka, University of Freiburg +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== -kumagai_parameters = namedtuple("kumagai_parameters", ["A", "B", "lambda_1", "lambda_2", "eta", "delta", "alpha", "c_1", "c_2", "c_3", "c_4", "c_5", "h", "R_1", "R_2"]) +import numpy as np -# T. Kumagai et. al., Computational materials science 39.2 (2007): 457-464. -kumagai = kumagai_parameters(A=3281.5905, B=121.00047, lambda_1=3.2300135, lambda_2=1.3457970, eta=1.0000000, delta=0.53298909, alpha=2.3890327, - c_1=0.20173476, c_2=730418.72, c_3=1000000.0, c_4=1.0000000, c_5=26.000000, h=-0.36500000, R_1=2.70, R_2=3.30) +# +# Parameter sets +# The '__ref__' dictionary entry is the journal reference +# + +Kumagai_Comp_Mat_Sci_39_Si = { + '__ref__': 'T. Kumagai et. al., Comp. Mat. Sci. 39 (2007)', + 'el': 'Si' , + 'A': 3281.5905 , + 'B': 121.00047 , + 'lambda_1': 3.2300135 , + 'lambda_2': 1.3457970 , + 'eta': 1.0000000 , + 'delta': 0.53298909 , + 'alpha': 2.3890327 , + 'c_1': 0.20173476 , + 'c_2': 730418.72 , + 'c_3': 1000000.0 , + 'c_4': 1.0000000 , + 'c_5': 26.000000 , + 'h': -0.36500000 , + 'R_1': 2.70 , + 'R_2': 3.30 + } def ab(x): """ @@ -13,7 +52,7 @@ def ab(x): """ return np.linalg.norm(x, axis=1) -def KumagaiTersoff(parameters=kumagai): +def Kumagai(parameters): """ Implementation of functional form of Kumagai´s potential. @@ -23,24 +62,22 @@ def KumagaiTersoff(parameters=kumagai): """ - try: - A = parameters.A - B = parameters.B - lambda_1 = parameters.lambda_1 - lambda_2 = parameters.lambda_2 - eta = parameters.eta - delta = parameters.delta - alpha = parameters.alpha - c_1 = parameters.c_1 - c_2 = parameters.c_2 - c_3 = parameters.c_3 - c_4 = parameters.c_4 - c_5 = parameters.c_5 - h = parameters.h - R_1 = parameters.R_1 - R_2 = parameters.R_2 - except AttributeError: - raise AttributeError("Parameters need to be a namedtuple of type kumagai_parameters!") + el = parameters["el"] + A = parameters["A"] + B = parameters["B"] + lambda_1 = parameters["lambda_1"] + lambda_2 = parameters["lambda_2"] + eta = parameters["eta"] + delta = parameters["delta"] + alpha = parameters["alpha"] + c_1 = parameters["c_1"] + c_2 = parameters["c_2"] + c_3 = parameters["c_3"] + c_4 = parameters["c_4"] + c_5 = parameters["c_5"] + h = parameters["h"] + R_1 = parameters["R_1"] + R_2 = parameters["R_2"] f = lambda r: np.where( r <= R_1, 1.0, @@ -109,18 +146,18 @@ def KumagaiTersoff(parameters=kumagai): + ddf(ab(rik)) * np.exp(alpha * (ab(rij) - ab(rik))) - F = lambda r, xi: f(r) * (fR(r) + b(xi) * fA(r)) - d1F = lambda r, xi: df(r) * (fR(r) + b(xi) * fA(r)) + f(r) * (dfR(r) + b(xi) * dfA(r)) - d2F = lambda r, xi: f(r) * fA(r) * db(xi) - d11F = lambda r, xi: f(r) * (ddfR(r) + b(xi) * ddfA(r)) + 2 * df(r) * (dfR(r) + b(xi) * dfA(r)) + ddf(r) * (fR(r) + b(xi) * fA(r)) - d22F = lambda r, xi: f(r) * fA(r) * ddb(xi) - d12F = lambda r, xi: f(r) * dfA(r) * db(xi) + fA(r) * df(r) * db(xi) + F = lambda r, xi, i, p: f(r) * (fR(r) + b(xi) * fA(r)) + d1F = lambda r, xi, i, p: df(r) * (fR(r) + b(xi) * fA(r)) + f(r) * (dfR(r) + b(xi) * dfA(r)) + d2F = lambda r, xi, i, p: f(r) * fA(r) * db(xi) + d11F = lambda r, xi, i, p: f(r) * (ddfR(r) + b(xi) * ddfA(r)) + 2 * df(r) * (dfR(r) + b(xi) * dfA(r)) + ddf(r) * (fR(r) + b(xi) * fA(r)) + d22F = lambda r, xi, i, p: f(r) * fA(r) * ddb(xi) + d12F = lambda r, xi, i, p: f(r) * dfA(r) * db(xi) + fA(r) * df(r) * db(xi) - G = lambda rij, rik: g(costh(rij, rik)) * hf(rij, rik) + G = lambda rij, rik, i, ij, ik: g(costh(rij, rik)) * hf(rij, rik) - d1G = lambda rij, rik: (Dh1(rij, rik).T * g(costh(rij, rik)) + hf(rij, rik) * Dg1(rij, rik).T).T - d2G = lambda rij, rik: (Dh2(rij, rik).T * g(costh(rij, rik)) + hf(rij, rik) * Dg2(rij, rik).T).T + d1G = lambda rij, rik, i, ij, ik: (Dh1(rij, rik).T * g(costh(rij, rik)) + hf(rij, rik) * Dg1(rij, rik).T).T + d2G = lambda rij, rik, i, ij, ik: (Dh2(rij, rik).T * g(costh(rij, rik)) + hf(rij, rik) * Dg2(rij, rik).T).T Dh1 = lambda rij, rik: (d1h(rij, rik) * rij.T / ab(rij)).T Dh2 = lambda rij, rik: (d2h(rij, rik) * rik.T / ab(rik)).T @@ -128,7 +165,7 @@ def KumagaiTersoff(parameters=kumagai): Dg1 = lambda rij, rik: (dg(costh(rij, rik)) * c1(rij, rik).T).T Dg2 = lambda rij, rik: (dg(costh(rij, rik)) * c2(rij, rik).T).T - d11G = lambda rij, rik: \ + d11G = lambda rij, rik, i, ij, ik: \ Dg1(rij, rik).reshape(-1, 3, 1) * Dh1(rij, rik).reshape(-1, 1, 3) + Dh1(rij, rik).reshape(-1, 3, 1) * Dg1(rij, rik).reshape(-1, 1, 3) \ + ((g(costh(rij, rik)) * Dh11(rij, rik).T).T + (hf(rij, rik) * Dg11(rij, rik).T).T) @@ -141,7 +178,7 @@ def KumagaiTersoff(parameters=kumagai): + dg(costh(rij, rik)) * dc11(rij, rik).T).T - d22G = lambda rij, rik: \ + d22G = lambda rij, rik, i, ij, ik: \ Dg2(rij, rik).reshape(-1, 3, 1) * Dh2(rij, rik).reshape(-1, 1, 3) + Dh2(rij, rik).reshape(-1, 3, 1) * Dg2(rij, rik).reshape(-1, 1, 3) \ + ((g(costh(rij, rik)) * Dh22(rij, rik).T).T + (hf(rij, rik) * Dg22(rij, rik).T).T) @@ -157,7 +194,7 @@ def KumagaiTersoff(parameters=kumagai): Dh12 = lambda rij, rik: \ (d12h(rij, rik) * (rij.reshape(-1, 3, 1) * rik.reshape(-1, 1, 3)).T/(ab(rij)*ab(rik))).T - d12G = lambda rij, rik: \ + d12G = lambda rij, rik, i, ij, ik: \ Dg1(rij, rik).reshape(-1, 3, 1) * Dh2(rij, rik).reshape(-1, 1, 3) + Dh1(rij, rik).reshape(-1, 3, 1) * Dg2(rij, rik).reshape(-1, 1, 3) \ + ((g(costh(rij, rik)) * Dh12(rij, rik).T).T + (hf(rij, rik) * Dg12(rij, rik).T).T) @@ -188,6 +225,8 @@ def KumagaiTersoff(parameters=kumagai): )/ab(rik)).T return { + 'atom_type': lambda n: np.zeros_like(n), + 'pair_type': lambda i, j: np.zeros_like(i), 'F': F, 'G': G, 'd1F': d1F, diff --git a/matscipy/calculators/bop_sw/explicit_forms/stillinger_weber.py b/matscipy/calculators/manybody/explicit_forms/stillinger_weber.py similarity index 55% rename from matscipy/calculators/bop_sw/explicit_forms/stillinger_weber.py rename to matscipy/calculators/manybody/explicit_forms/stillinger_weber.py index 3639ffa5..dc83da38 100644 --- a/matscipy/calculators/bop_sw/explicit_forms/stillinger_weber.py +++ b/matscipy/calculators/manybody/explicit_forms/stillinger_weber.py @@ -1,24 +1,86 @@ -import numpy as np -from collections import namedtuple - -SW_parameters = namedtuple("SW_parameters", ["epsilon", "sigma", "costheta0", "A", "B", "p", "a", "lambda1", "gamma"]) - -# Original parametrization: F. Stillinger and T. Weber, Physical review B 31.8 5262 (1985) -original_SW = SW_parameters(epsilon=2.1683, sigma=2.0951, costheta0=0.333333333333, A=7.049556277, B=0.6022245584, - p=4, a=1.80, lambda1=21.0, gamma=1.20) +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014-2018) James Kermode, King's College London +# Lars Pastewka, University of Freiburg +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== -# D. Holland and M. Marder Physical Review Letters 80.4 (1998): 746. -brittle_fracture_SW = SW_parameters(epsilon=2.1683, sigma=2.0951, costheta0=0.333333333333, A=7.049556277, B=0.6022245584, - p=4, a=1.80, lambda1=42.0, gamma=1.20) - -# RLC Vink et al. Journal of non-crystalline solids 282.2-3 (2001): 248-255. -aSi_SW = SW_parameters(epsilon=1.64833, sigma=2.0951, costheta0=0.333333333333, A=7.049556277, B=0.6022245584, - p=4, a=1.80, lambda1=31.5, gamma=1.20) +import numpy as np -# J. Russo et. al. Physical Review X 8.2 (2018): 021040. -# D. Richard et al. Physical Review Letters 125.8 (2020): 085502. -glassforming_SW = SW_parameters(epsilon=1.64833, sigma=2.0951, costheta0=0.333333333333, A=7.049556277, B=0.6022245584, - p=4, a=1.80, lambda1=18.75, gamma=1.20) +# +# Parameter sets +# The '__ref__' dictionary entry is the journal reference +# + +Stillinger_Weber_PRB_31_5262_Si = { + '__ref__': 'F. Stillinger and T. Weber, Phys. Rev. B 31, 5262 (1985)', + 'el': 'Si' , + 'epsilon': 2.1683 , + 'sigma': 2.0951 , + 'costheta0': 0.333333333333 , + 'A': 7.049556277 , + 'B': 0.6022245584 , + 'p': 4 , + 'a': 1.80 , + 'lambda1': 21.0 , + 'gamma': 1.20 +} + +Holland_Marder_PRL_80_746_Si = { + '__ref__': 'D. Holland and M. Marder, Phys. Rev. Lett. 80, 746 (1998)', + 'el': 'Si' , + 'epsilon': 2.1683 , + 'sigma': 2.0951 , + 'costheta0': 0.333333333333 , + 'A': 7.049556277 , + 'B': 0.6022245584 , + 'p': 4 , + 'a': 1.80 , + 'lambda1': 42.0 , + 'gamma': 1.20 +} + +RLC_Vink_JNCS_282_746_Si = { + '__ref__': 'RLC Vink et al., J. Non-Cryst. Solids 282 (2001)', + 'el': 'Si' , + 'epsilon': 1.64833 , + 'sigma': 2.0951 , + 'costheta0': 0.333333333333 , + 'A': 7.049556277 , + 'B': 0.6022245584 , + 'p': 4 , + 'a': 1.80 , + 'lambda1': 31.5 , + 'gamma': 1.20 +} + +Russo_PRX_8_021040_Si = { + '__ref__': 'J. Russo et. al. Phys. Rev. X 8, 021040 (2018)', + 'el': 'Si' , + 'epsilon': 2.1683 , + 'sigma': 2.0951 , + 'costheta0': 0.333333333333 , + 'A': 7.049556277 , + 'B': 0.6022245584 , + 'p': 4 , + 'a': 1.80 , + 'lambda1': 18.75 , + 'gamma': 1.20 +} def ab(x): """ @@ -26,7 +88,7 @@ def ab(x): """ return np.linalg.norm(x, axis=1) -def StillingerWeber(parameters=original_SW): +def StillingerWeber(parameters): """ Implementation of the functional form of the Stillinger-Weber potential. @@ -35,18 +97,17 @@ def StillingerWeber(parameters=original_SW): F. Stillinger and T. Weber, Physical review B 31.8 5262 (1985) """ - try: - epsilon = parameters.epsilon - sigma = parameters.sigma - costheta0 = parameters.costheta0 - A = parameters.A - B = parameters.B - p = parameters.p - a = parameters.a - lambda1 = parameters.lambda1 - gamma = parameters.gamma - except AttributeError: - raise AttributeError("Parameters need to be a namedtuple of type SW_parameters!") + + el = parameters['el'] + epsilon = parameters['epsilon'] + sigma = parameters['sigma'] + costheta0 = parameters['costheta0'] + A = parameters['A'] + B = parameters['B'] + p = parameters['p'] + a = parameters['a'] + lambda1 = parameters['lambda1'] + gamma = parameters['gamma'] fR = lambda r: A * epsilon * (B*np.power(sigma/r, p) - 1) * np.exp(sigma/(r-a*sigma)) dfR = lambda r: - A*epsilon*B*p/r * np.power(sigma/r, p) * np.exp(sigma/(r-a*sigma)) - sigma/np.power(r-a*sigma, 2)*fR(r) @@ -65,52 +126,52 @@ def StillingerWeber(parameters=original_SW): dg = lambda cost: 2 * (cost + costheta0) ddg = lambda cost: 2*cost**0 - def F(r, xi): + def F(r, xi, i, p): mask = (r < a*sigma) F_n = np.zeros_like(r) F_n[mask] = fR(r[mask]) + lambda1 * epsilon * fA(r[mask]) * xi[mask] return F_n - def d1F(r, xi): + def d1F(r, xi, i, p): mask = (r < a*sigma) d1F_n = np.zeros_like(r) d1F_n[mask] = dfR(r[mask]) + lambda1 * epsilon * xi[mask] * dfA(r[mask]) return d1F_n - def d2F(r, xi): + def d2F(r, xi, i, p): mask = (r < a*sigma) d2F_n = np.zeros_like(r) d2F_n[mask] = lambda1 * epsilon * fA(r[mask]) return d2F_n - def d11F(r, xi): + def d11F(r, xi, i, p): mask = (r < a*sigma) d11F_n = np.zeros_like(r) d11F_n[mask] = ddfR(r[mask]) + lambda1 * epsilon * xi[mask] * ddfA(r[mask]) return d11F_n - def d22F(r, xi): + def d22F(r, xi, i, p): return np.zeros_like(r) - def d12F(r, xi): + def d12F(r, xi, i, p): mask = (r < a*sigma) d12F_n = np.zeros_like(r) d12F_n[mask] = lambda1 * epsilon * dfA(r[mask]) return d12F_n - G = lambda rij, rik: hf(rik) * g(costh(rij, rik)) + G = lambda rij, rik, i, ij, ik: hf(rik) * g(costh(rij, rik)) - d1G = lambda rij, rik: (hf(rik) * Dg1(rij, rik).T).T - d2G = lambda rij, rik: (Dh2(rik).T * g(costh(rij, rik)) + hf(rik) * Dg2(rij, rik).T).T + d1G = lambda rij, rik, i, ij, ik: (hf(rik) * Dg1(rij, rik).T).T + d2G = lambda rij, rik, i, ij, ik: (Dh2(rik).T * g(costh(rij, rik)) + hf(rik) * Dg2(rij, rik).T).T Dh2 = lambda rik: (d2h(rik) * rik.T / ab(rik)).T Dg1 = lambda rij, rik: (dg(costh(rij, rik)) * c1(rij, rik).T).T Dg2 = lambda rij, rik: (dg(costh(rij, rik)) * c2(rij, rik).T).T - d11G = lambda rij, rik: \ + d11G = lambda rij, rik, i, ij, ik: \ ((hf(rik) * Dg11(rij, rik).T).T) Dg11 = lambda rij, rik: \ (ddg(costh(rij, rik)) * (c1(rij, rik).reshape(-1, 3, 1) * c1(rij, rik).reshape(-1, 1, 3)).T + dg(costh(rij, rik)) * dc11(rij, rik).T).T - d22G = lambda rij, rik: \ + d22G = lambda rij, rik, i, ij, ik: \ Dg2(rij, rik).reshape(-1, 3, 1) * Dh2(rik).reshape(-1, 1, 3) + Dh2(rik).reshape(-1, 3, 1) * Dg2(rij, rik).reshape(-1, 1, 3) \ + ((g(costh(rij, rik)) * Dh22(rij, rik).T).T + (hf(rik) * Dg22(rij, rik).T).T) @@ -122,7 +183,7 @@ def d12F(r, xi): (d22h(rik) * (((rik.reshape(-1, 3, 1) * rik.reshape(-1, 1, 3)).T/ab(rik)**2).T).T \ + d2h(rik) * ((np.eye(3) - ((rik.reshape(-1, 3, 1) * rik.reshape(-1, 1, 3)).T/ab(rik)**2).T).T/ab(rik))).T - d12G = lambda rij, rik: \ + d12G = lambda rij, rik, i, ij, ik: \ Dg1(rij, rik).reshape(-1, 3, 1) * Dh2(rik).reshape(-1, 1, 3) + ((hf(rik) * Dg12(rij, rik).T).T) Dg12 = lambda rij, rik: \ @@ -150,6 +211,8 @@ def d12F(r, xi): costh = lambda rij, rik: np.sum(rij*rik, axis=1) / (ab(rij)*ab(rik)) return { + 'atom_type': lambda n: np.zeros_like(n), + 'pair_type': lambda i, j: np.zeros_like(i), 'F': F, 'G': G, 'd1F': d1F, diff --git a/matscipy/calculators/manybody/explicit_forms/tersoff_brenner.py b/matscipy/calculators/manybody/explicit_forms/tersoff_brenner.py new file mode 100644 index 00000000..1cc82e80 --- /dev/null +++ b/matscipy/calculators/manybody/explicit_forms/tersoff_brenner.py @@ -0,0 +1,574 @@ +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014-2018) James Kermode, King's College London +# Lars Pastewka, University of Freiburg +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== + +from math import sqrt + +import numpy as np + +import ase.data as data + +# The parameter sets are compatible with Atomistica. +# See: https://github.com/Atomistica/atomistica/blob/master/src/python/atomistica/parameters.py + +def pair_index(i, j, maxval): + return np.minimum(i + j * maxval, j + i * maxval) - np.minimum(i * (i + 1) // 2, j * (j + 1) // 2) + + +def triplet_index(i, maxval): + return k + maxval * (j + maxval * i) + + +# Mixing rules +def mix(p, key, rule): + nel = len(p['el']) + for i in range(nel): + for j in range(i + 1, nel): + ii = pair_index(i, i, nel) + jj = pair_index(j, j, nel) + ij = pair_index(i, j, nel) + p[key][ij] = rule(p[key][ii], p[key][jj]) + + +def mix_arithmetic(p, key): + mix(p, key, lambda x,y: (x+y)/2) + + +def mix_geometric(p, key): + mix(p, key, lambda x,y: sqrt(x*y)) + + +# +# Parameter sets +# The '__ref__' dictionary entry is the journal reference +# + +Tersoff_PRB_39_5566_Si_C = { + '__ref__': 'Tersoff J., Phys. Rev. B 39, 5566 (1989)', + 'style': 'Tersoff', + 'el': [ 'C', 'Si' ], + 'A': [ 1.3936e3, sqrt(1.3936e3*1.8308e3), 1.8308e3 ], + 'B': [ 3.4674e2, sqrt(3.4674e2*4.7118e2), 4.7118e2 ], + 'chi': [ 1.0, 0.9776e0, 1.0 ], + 'lambda': [ 3.4879e0, (3.4879e0+2.4799e0)/2, 2.4799e0 ], + 'mu': [ 2.2119e0, (2.2119e0+1.7322e0)/2, 1.7322e0 ], + 'lambda3': [ 0.0, 0.0, 0.0 ], + 'beta': [ 1.5724e-7, 1.1000e-6 ], + 'n': [ 7.2751e-1, 7.8734e-1 ], + 'c': [ 3.8049e4, 1.0039e5 ], + 'd': [ 4.3484e0, 1.6217e1 ], + 'h': [ -5.7058e-1, -5.9825e-1 ], + 'r1': [ 1.80, sqrt(1.80*2.70), 2.70 ], + 'r2': [ 2.10, sqrt(2.10*3.00), 3.00 ], +} + + +Goumri_Said_ChemPhys_302_135_Al_N = { + '__ref__': 'Goumri-Said S., Kanoun M.B., Merad A.E., Merad G., Aourag H., Chem. Phys. 302, 135 (2004)', + 'el': [ 'Al', 'N' ], + 'r1': [ 3.20, 2.185, 1.60 ], + 'r2': [ 3.60, 2.485, 2.00 ], + 'A': [ 746.698, 3000.214, 636.814 ], + 'B': [ 40.451, 298.81, 511.76 ], + 'chi': [ 1.0, 1.0, 1.0 ], + 'lambda': [ 2.4647, 3.53051, 5.43673 ], + 'mu': [ 0.9683, 1.99995, 2.7 ], + 'beta': [ 1.094932, 5.2938e-3 ], + 'n': [ 6.085605, 1.33041 ], + 'c': [ 0.074836, 2.0312e4 ], + 'd': [ 19.569127, 20.312 ], + 'h': [ -0.659266, -0.56239 ] +} + + +Matsunaga_Fisher_Matsubara_Jpn_J_Appl_Phys_39_48_B_C_N = { + '__ref__': 'Matsunaga K., Fisher C., Matsubara H., Jpn. J. Appl. Phys. 39, 48 (2000)', + 'el': [ 'C', 'N', 'B' ], + 'style': 'Tersoff', + 'A': [ 1.3936e3, -1.0, -1.0, 1.1e4, -1.0, 2.7702e2 ], + 'B': [ 3.4674e2, -1.0, -1.0, 2.1945e2, -1.0, 1.8349e2 ], + 'chi': [ 1.0, 0.9685, 1.0025, 1.0, 1.1593, 1.0 ], + 'lambda': [ 3.4879, -1.0, -1.0, 5.7708, -1.0, 1.9922 ], + 'mu': [ 2.2119, -1.0, -1.0, 2.5115, -1.0, 1.5856 ], + 'omega': [ 1.0, 0.6381, 1.0, 1.0, 1.0, 1.0 ], + 'lambda3': [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0 ], + 'r1': [ 1.80, -1.0, -1.0, 2.0, -1.0, 1.8 ], + 'r2': [ 2.10, -1.0, -1.0, 2.3, -1.0, 2.1 ], + 'beta': [ 1.5724e-7, 1.0562e-1, 1.6e-6 ], + 'n': [ 7.2751e-1, 12.4498, 3.9929 ], + 'c': [ 3.8049e4, 7.9934e4, 5.2629e-1 ], + 'd': [ 4.3484e0, 1.3432e2, 1.5870e-3 ], + 'h': [ -5.7058e-1, -0.9973, 0.5 ], +} +# Apply mixing rules +mix_geometric(Matsunaga_Fisher_Matsubara_Jpn_J_Appl_Phys_39_48_B_C_N, 'A') +mix_geometric(Matsunaga_Fisher_Matsubara_Jpn_J_Appl_Phys_39_48_B_C_N, 'B') +mix_arithmetic(Matsunaga_Fisher_Matsubara_Jpn_J_Appl_Phys_39_48_B_C_N, 'lambda') +mix_arithmetic(Matsunaga_Fisher_Matsubara_Jpn_J_Appl_Phys_39_48_B_C_N, 'mu') +mix_geometric(Matsunaga_Fisher_Matsubara_Jpn_J_Appl_Phys_39_48_B_C_N, 'r1') +mix_geometric(Matsunaga_Fisher_Matsubara_Jpn_J_Appl_Phys_39_48_B_C_N, 'r2') + + +Erhart_PRB_71_035211_SiC = { + '__ref__': 'Erhart P., Albe K., Phys. Rev. B 71, 035211 (2005)', + 'style': 'Brenner', + 'el': [ 'C', 'Si' ], + 'D0': [ 6.00, 4.36, 3.24 ], + 'r0': [ 1.4276, 1.79, 2.232 ], + 'S': [ 2.167, 1.847, 1.842 ], + 'beta': [ 2.0099, 1.6991, 1.4761 ], + 'gamma': [ 0.11233, 0.011877, 0.114354 ], + 'c': [ 181.910, 273987.0, 2.00494 ], + 'd': [ 6.28433, 180.314, 0.81472 ], + 'h': [ 0.5556, 0.68, 0.259 ], + 'mu': [ 0.0, 0.0, 0.0 ], + 'n': [ 1.0, 1.0, 1.0 ], + 'r1': [ 1.85, 2.20, 2.68 ], + 'r2': [ 2.15, 2.60, 2.96 ] +} + + +Albe_PRB_65_195124_PtC = { + '__ref__': 'Albe K., Nordlund K., Averback R. S., Phys. Rev. B 65, 195124 (2002)', + 'style': 'Brenner', + 'el': [ 'Pt', 'C' ], + 'D0': [ 3.683, 5.3, 6.0 ], + 'r0': [ 2.384, 1.84, 1.39 ], + 'S': [ 2.24297, 1.1965, 1.22 ], + 'beta': [ 1.64249, 1.836, 2.1 ], + 'gamma': [ 8.542e-4, 9.7e-3, 2.0813e-4 ], + 'c': [ 34.0, 1.23, 330.0 ], + 'd': [ 1.1, 0.36, 3.5 ], + 'h': [ 1.0, 1.0, 1.0 ], + 'mu': [ 1.335, 0.0, 0.0 ], + 'n': [ 1.0, 1.0, 1.0 ], + 'r1': [ 2.9, 2.5, 1.7 ], + 'r2': [ 3.3, 2.8, 2.0 ] +} + + +Henriksson_PRB_79_114107_FeC = { + '__ref__': 'Henriksson K.O.E., Nordlund K., Phys. Rev. B 79, 144107 (2009)', + 'style': 'Brenner', + 'el': [ 'Fe', 'C' ], + 'D0': [ 1.5, 4.82645134, 6.0 ], + 'r0': [ 2.29, 1.47736510, 1.39 ], + 'S': [ 2.0693109, 1.43134755, 1.22 ], + 'beta': [ 1.4, 1.63208170, 2.1 ], + 'gamma': [ 0.0115751, 0.00205862, 0.00020813 ], + 'c': [ 1.2898716, 8.95583221, 330.0 ], + 'd': [ 0.3413219, 0.72062047, 3.5 ], + 'h': [ -0.26, 0.87099874, 1.0 ], + 'mu': [ 0.0, 0.0, 0.0 ], + 'n': [ 1.0, 1.0, 1.0 ], + 'r1': [ 2.95, 2.3, 1.70 ], + 'r2': [ 3.35, 2.7, 2.00 ] +} + + +Kioseoglou_PSSb_245_1118_AlN = { + '__ref__': 'Kioseoglou J., Komninou Ph., Karakostas Th., Phys. Stat. Sol. (b) 245, 1118 (2008)', + 'style': 'Brenner', + 'el': [ 'N', 'Al' ], + 'D0': [ 9.9100, 3.3407, 1.5000 ], + 'r0': [ 1.1100, 1.8616, 2.4660 ], + 'S': [ 1.4922, 1.7269, 2.7876 ], + 'beta': [ 2.05945, 1.7219, 1.0949 ], + 'gamma': [ 0.76612, 1.1e-6, 0.3168 ], + 'c': [ 0.178493, 100390, 0.0748 ], + 'd': [ 0.20172, 16.2170, 19.5691 ], + 'h': [ 0.045238, 0.5980, 0.6593 ], + 'mu': [ 0.0, 0.0, 0.0 ], + 'n': [ 1.0, 0.7200, 6.0865 ], + 'r1': [ 2.00, 2.19, 3.40 ], + 'r2': [ 2.40, 2.49, 3.60 ] +} + + +# Juslin's W-C-H parameterization +Juslin_JAP_98_123520_WCH = { + '__ref__': 'Juslin N., Erhart P., Traskelin P., Nord J., Henriksson K.O.E, Nordlund K., Salonen E., Albe K., J. Appl. Phys. 98, 123520 (2005)', + 'style': 'Brenner', + 'el': [ 'W', 'C', 'H' ], + 'D0': [ 5.41861, 6.64, 2.748, 0.0, 6.0, 3.6422, 0.0, 3.642, 4.7509 ], + 'r0': [ 2.34095, 1.90547, 1.727, -1.0, 1.39, 1.1199, -1.0, 1.1199, 0.74144 ], + 'S': [ 1.92708, 2.96149, 1.2489, 0.0, 1.22, 1.69077, 0.0, 1.69077, 2.3432 ], + 'beta': [ 1.38528, 1.80370, 1.52328, 0.0, 2.1, 1.9583, 0.0, 1.9583, 1.9436 ], + 'gamma': [ 0.00188227, 0.072855, 0.0054, 0.0, 0.00020813, 0.00020813, 0.0, 12.33, 12.33 ], + 'c': [ 2.14969, 1.10304, 1.788, 0.0, 330.0, 330.0, 0.0, 0.0, 0.0 ], + 'd': [ 0.17126, 0.33018, 0.8255, 0.0, 3.5, 3.5, 0.0, 1.0, 1.0 ], + 'h': [-0.27780, 0.75107, 0.38912, 0.0, 1.0, 1.0, 0.0, 1.0, 1.0 ], + 'n': [ 1.0, 1.0, 1.0, 0.0, 1.0, 1.0, 0.0, 1.0, 1.0 ], + 'alpha': [ 0.45876, 0.0, 0.0, 0.45876, 0.0, 0.0, 0.45876, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 0.0, 4.0, 4.0, 0.0, 0.0, 0.0, 0.0, 4.0, 4.0, 0.0, 4.0, 4.0 ], + 'omega': [ 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.94586, 4.54415, 1.0, 1.0, 1.0, 1.0, 0.33946, 0.22006, 1.0, 1.0, 1.0 ], + 'r1': [ 3.20, 2.60, 2.68, 0.0, 1.70, 1.30, 0.0, 1.30, 1.10 ], + 'r2': [ 3.80, 3.00, 2.96, 0.0, 2.00, 1.80, 0.0, 1.80, 1.70 ], +} + + +Kuopanportti_CMS_111_525_FeCH = { + '__ref__' : 'Kuopanportti P., Hayward, N., Fu C., Kuronen A., Nordlund K., Comp. Mat. Sci. 111, 525 (2016)', + 'style': 'Brenner', + 'el': [ 'Fe', 'C', 'H'], + 'D0': [ 1.5, 4.82645134, 1.630, 0.0, 6.0, 3.6422, 0.0, 3.642, 4.7509 ], + 'r0': [ 2.29, 1.47736510, 1.589, -1.0, 1.39, 1.1199, -1.0, 1.1199, 0.74144 ], + 'S': [ 2.0693, 1.43134755, 4.000, 0.0, 1.22, 1.69077, 0.0, 1.69077, 2.3432 ], + 'beta': [ 1.4, 1.63208170, 1.875, 0.0, 2.1, 1.9583, 0.0, 1.9583, 1.9436 ], + 'gamma': [ 0.01158, 0.00205862, 0.01332, 0.0, 0.00020813, 0.00020813, 0.0, 12.33, 12.33 ], + 'c': [ 1.2899, 8.95583221, 424.5, 0.0, 330.0, 330.0, 0.0, 0.0, 0.0 ], + 'd': [ 0.3413, 0.72062047, 7.282, 0.0, 3.5, 3.5, 0.0, 1.0, 1.0 ], + 'h': [-0.26, 0.87099874, -0.1091, 0.0, 1.0, 1.0, 0.0, 1.0, 1.0 ], + 'n': [ 1.0, 1.0, 1.0, 0.0, 1.0, 1.0, 0.0, 1.0, 1.0 ], + 'alpha': [ 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 4.0, 0.0, 4.0, 4.0, 0.0, 0.0, 0.0, 0.0, 4.0, 4.0, 0.0, 4.0, 4.0 ], + 'omega': [ 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 2.94586, 4.54415, 1.0, 1.0, 1.0, 1.0, 0.33946, 0.22006, 1.0, 1.0, 1.0 ], + 'r1': [ 2.95, 2.30, 2.2974, 0.0, 1.70, 1.30, 0.0, 1.30, 1.10 ], + 'r2': [ 3.35, 2.70, 2.6966, 0.0, 2.00, 1.80, 0.0, 1.80, 1.70 ], +} + + +Brenner_PRB_42_9458_C_I = { + '__ref__': 'Brenner D., Phys. Rev. B 42, 9458 (1990) [potential I]', + 'style': 'Brenner', + 'el': [ 'C' ], + 'D0': [ 6.325 ], + 'r0': [ 1.315 ], + 'S': [ 1.29 ], + 'beta': [ 1.5 ], + 'gamma': [ 0.011304 ], + 'c': [ 19.0 ], + 'd': [ 2.5 ], + 'h': [ 1.0 ], + 'mu': [ 0.0 ], + 'n': [ 1.0/(2*0.80469) ], + 'r1': [ 1.70 ], + 'r2': [ 2.00 ] +} + + +Brenner_PRB_42_9458_C_II = { + '__ref__': 'Brenner D., Phys. Rev. B 42, 9458 (1990) [potential II]', + 'style': 'Brenner', + 'el': [ 'C' ], + 'D0': [ 6.0 ], + 'r0': [ 1.39 ], + 'S': [ 1.22 ], + 'beta': [ 2.1 ], + 'gamma': [ 0.00020813 ], + 'c': [ 330.0 ], + 'd': [ 3.5 ], + 'h': [ 1.0 ], + 'mu': [ 0.0 ], + 'n': [ 1.0/(2*0.5) ], + 'r1': [ 1.70 ], + 'r2': [ 2.00 ] +} + + +def _a(x): + ''' + Compute absolute value (norm) of an array of vectors + ''' + return np.linalg.norm(x, axis=1) + + +def _o(x, y): + """Outer product""" + return x.reshape(-1, 3, 1) * y.reshape(-1, 1, 3) + + +def TersoffBrenner(parameters): + """ + Implementation of the function form for Abell-Tersoff-Brenner potentials. + + Reference + ------------ + J. Tersoff, Physical review B 39.8 (1989): 5566. + """ + + style = parameters['style'].lower() + + el = parameters['el'] + + nb_elements = len(el) + nb_pairs = nb_elements * (nb_elements + 1) // 2 + + c = np.array(parameters['c']) + d = np.array(parameters['d']) + h = np.array(parameters['h']) + r1 = np.array(parameters['r1']) + r2 = np.array(parameters['r2']) + if style == 'tersoff': + # These are Tersoff-style parameters. The symbols follow the notation in + # Tersoff J., Phys. Rev. B 39, 5566 (1989) + # + # In particular, pair terms are characterized by A, B, lam, mu and parameters for the three body terms ijk + # depend only on the type of atom i + A = np.array(parameters['A']) + B = np.array(parameters['B']) + lam = np.array(parameters['lambda']) + mu = np.array(parameters['mu']) + beta = np.array(parameters['beta']) + lambda3 = np.array(parameters['lambda3']) + chi = np.array(parameters['chi']) + n = np.array(parameters['n']) + + # Consistency check + assert len(A) == nb_pairs + assert len(B) == nb_pairs + assert len(lam) == nb_pairs + assert len(mu) == nb_pairs + assert len(beta) == nb_elements + assert len(lambda3) == nb_pairs + assert len(chi) == nb_pairs + assert len(n) == nb_elements + assert len(c) == nb_elements + assert len(d) == nb_elements + assert len(h) == nb_elements + assert len(r1) == nb_pairs + assert len(r2) == nb_pairs + elif style == 'brenner': + # These are Brenner/Erhart-Albe-style parameters. The symbols follow the notation in + # Brenner D., Phys. Rev. B 42, 9458 (1990) and + # Erhart P., Albe K., Phys. Rev. B 71, 035211 (2005) + # + # In particular, pairs terms are characterized by D0, S, beta, r0, the parameters n, chi are always unity and + # parameters for the three body terms ijk depend on the type of the bond ij + _D0 = np.array(parameters['D0']) + _S = np.array(parameters['S']) + _r0 = np.array(parameters['r0']) + _beta = np.array(parameters['beta']) + _mu = np.array(parameters['mu']) + gamma = np.array(parameters['gamma']) + + # Convert to Tersoff parameters + lambda3 = 2 * _mu + lam = _beta * np.sqrt(2 * _S) + mu = _beta * np.sqrt(2 / _S) + A = _D0 / (_S - 1) * np.exp(lam * _r0) + B = _S * _D0 / (_S - 1) * np.exp(mu * _r0) + + # Consistency check + assert len(A) == nb_pairs + assert len(B) == nb_pairs + assert len(lam) == nb_pairs + assert len(mu) == nb_pairs + assert len(gamma) == nb_pairs + assert len(lambda3) == nb_pairs + assert len(c) == nb_pairs + assert len(d) == nb_pairs + assert len(h) == nb_pairs + assert len(r1) == nb_pairs + assert len(r2) == nb_pairs + else: + raise ValueError(f'Unknown parameter style {style}') + + # Number of elements in parameter set. We will assign a consecutive internal element number. + nb_elements = len(el) + atomic_numbers = [data.atomic_numbers[e] for e in el] + atomic_number_to_internal_type = np.zeros(np.max(atomic_numbers)+1, dtype=int) + atomic_number_to_internal_type[atomic_numbers] = np.arange(len(atomic_numbers)) + + # Assign internal element number given the atomic number + atom_type = lambda n: atomic_number_to_internal_type[n] + + # Combine two internal element number into an index for a pair property + pair_type = lambda i, j: pair_index(i, j, nb_elements) + + f = lambda r, p: np.where( + r < r1[p], + np.ones_like(r), + np.where(r > r2[p], + np.zeros_like(r), + (1 + np.cos((np.pi * (r - r1[p]) / (r2[p] - r1[p])))) / 2 + ) + ) + df = lambda r, p: np.where( + r < r1[p], + np.zeros_like(r), + np.where(r > r2[p], + np.zeros_like(r), + -np.pi * np.sin(np.pi * (r - r1[p]) / (r2[p] - r1[p])) / (2 * (r2[p] - r1[p])) + ) + ) + ddf = lambda r, p: np.where( + r < r1[p], + np.zeros_like(r), + np.where(r > r2[p], + np.zeros_like(r), + -np.pi ** 2 * np.cos(np.pi * (r - r1[p]) / (r2[p] - r1[p])) / (2 * (r2[p] - r1[p]) ** 2) + ) + ) + + fR = lambda r, p: A[p] * np.exp(-lam[p] * r) + dfR = lambda r, p: -lam[p] * fR(r, p) + ddfR = lambda r, p: lam[p] ** 2 * fR(r, p) + + fA = lambda r, p: -B[p] * np.exp(-mu[p] * r) + dfA = lambda r, p: -mu[p] * fA(r, p) + ddfA = lambda r, p: mu[p] ** 2 * fA(r, p) + + if style == 'tersoff': + b = lambda xi, i, p: \ + chi[p] * (1 + (beta[i] * xi) ** n[i]) ** (-1 / (2 * n[i])) + db = lambda xi, i, p: \ + chi[p] * np.where(xi == 0.0, 0.0, -0.5 * beta[i] * np.power(beta[i] * xi, n[i] - 1, where=xi != 0.0) + * (1 + (beta[i] * xi) ** n[i]) ** (-1 - 1 / (2 * n[i]))) + ddb = lambda xi, i, p: \ + chi[p] * np.where(xi == 0.0, 0.0, -0.5 * beta[i] ** 2 * (n[i] - 1) + * np.power(beta[i] * xi, n[i] - 2, where=xi != 0.0) + * np.power(1 + (beta[i] * xi) ** n[i], -1 - 1 / (2 * n[i])) + - 0.5 * beta[i] ** 2 * n[i] * np.power(beta[i] * xi, -2 + 2 * n[i], where=xi != 0.0) + * (-1 - 1 / (2 * n[i])) * np.power(1 + (beta[i] * xi) ** n[i], -2 - 1 / (2 * n[i]))) + + g = lambda cost, i, p:\ + 1 + c[i] ** 2 / d[i] ** 2 - c[i] ** 2 / (d[i] ** 2 + (h[i] - cost) ** 2) + dg = lambda cost, i, p:\ + -2 * c[i] ** 2 * (h[i] - cost) / (d[i] ** 2 + (h[i] - cost) ** 2) ** 2 + ddg = lambda cost, i, p:\ + 2 * c[i] ** 2 / (d[i] ** 2 + (h[i] - cost) ** 2) ** 2 \ + - 8 * c[i] ** 2 * (h[i] - cost) ** 2 / (d[i] ** 2 + (h[i] - cost) ** 2) ** 3 + else: + b = lambda xi, i, p: np.power(1 + gamma[p] * xi, -0.5) + db = lambda xi, i, p: -0.5 * gamma[p] * np.power(1 + gamma[p] * xi, -1.5) + ddb = lambda xi, i, p: 0.75 * (gamma[p] ** 2) * np.power(1 + gamma[p] * xi, -2.5) + + g = lambda cost, i, p:\ + 1 + c[p] ** 2 / d[p] ** 2 - c[p] ** 2 / (d[p] ** 2 + (h[p] + cost) ** 2) + dg = lambda cost, i, p:\ + 2 * c[p] ** 2 * (h[p] + cost) / (d[p] ** 2 + (h[p] + cost) ** 2) ** 2 + ddg = lambda cost, i, p:\ + 2 * c[p] ** 2 / (d[p] ** 2 + (h[p] + cost) ** 2) ** 2\ + - 8 * c[p] ** 2 * (h[p] + cost) ** 2 / (d[p] ** 2 + (h[p] + cost) ** 2) ** 3 + + hf = lambda rij, rik, ij, ik: \ + f(_a(rik), ik) * np.exp(lambda3[ik] * (_a(rij) - _a(rik))) + d1h = lambda rij, rik, ij, ik: \ + lambda3[ik] * hf(rij, rik, ij, ik) + d2h = lambda rij, rik, ij, ik: \ + -lambda3[ik] * hf(rij, rik, ij, ik) + df(_a(rik), ik) * np.exp(lambda3[ik] * (_a(rij) - _a(rik))) + d11h = lambda rij, rik, ij, ik: \ + lambda3[ik] ** 2 * hf(rij, rik, ij, ik) + d12h = lambda rij, rik, ij, ik: \ + (df(_a(rik), ik) * lambda3[ik] * np.exp(lambda3[ik] * (_a(rij) - _a(rik))) + - lambda3[ik] * hf(rij, rik, ij, ik)) + d22h = lambda rij, rik, ij, ik: \ + (ddf(_a(rik), ik) * np.exp(lambda3[ik] * (_a(rij) - _a(rik))) + + 2 * lambda3[ik] * np.exp(lambda3[ik] * (_a(rij) - _a(rik))) * df(_a(rik), ik) + + lambda3[ik] ** 2 * hf(rij, rik, ij, ik)) + + # Derivatives of F + F = lambda r, xi, i, p: \ + f(r, p) * (fR(r, p) + b(xi, i, p) * fA(r, p)) + d1F = lambda r, xi, i, p: \ + df(r, p) * (fR(r, p) + b(xi, i, p) * fA(r, p)) \ + + f(r, p) * (dfR(r, p) + b(xi, i, p) * dfA(r, p)) + d2F = lambda r, xi, i, p: \ + f(r, p) * fA(r, p) * db(xi, i, p) + d11F = lambda r, xi, i, p: \ + f(r, p) * (ddfR(r, p) + b(xi, i, p) * ddfA(r, p)) \ + + 2 * df(r, p) * (dfR(r, p) + b(xi, i, p) * dfA(r, p)) + ddf(r, p) * (fR(r, p) + b(xi, i, p) * fA(r, p)) + d22F = lambda r, xi, i, p: \ + f(r, p) * fA(r, p) * ddb(xi, i, p) + d12F = lambda r, xi, i, p: \ + f(r, p) * dfA(r, p) * db(xi, i, p) + fA(r, p) * df(r, p) * db(xi, i, p) + + # Helping functions + costh = lambda rij, rik: np.sum(rij * rik, axis=1) / (_a(rij) * _a(rik)) + + c1 = lambda rij, rik: ((rik.T / _a(rik) - rij.T / _a(rij) * costh(rij, rik)) / _a(rij)).T + c2 = lambda rij, rik: ((rij.T / _a(rij) - rik.T / _a(rik) * costh(rij, rik)) / _a(rik)).T + + dc11 = lambda rij, rik: \ + ((- _o(c1(rij, rik), rij) - _o(rij, c1(rij, rik)) + - (costh(rij, rik) * (np.eye(3) - (_o(rij, rij).T / _a(rij) ** 2).T).T).T).T / _a(rij) ** 2).T + dc22 = lambda rij, rik:\ + ((- _o(c2(rij, rik), rik) - _o(rik, c2(rij, rik)) + - (costh(rij, rik) * (np.eye(3) - (_o(rik, rik).T / _a(rik) ** 2).T).T).T).T / _a(rik) ** 2).T + dc12 = lambda rij, rik: \ + (((np.eye(3) - (_o(rij, rij).T / _a(rij) ** 2).T).T / _a(rij) - _o(c1(rij, rik), rik).T / _a(rik)) / _a(rik)).T + + Dh1 = lambda rij, rik, ij, ik: (d1h(rij, rik, ij, ik) * rij.T / _a(rij)).T + Dh2 = lambda rij, rik, ij, ik: (d2h(rij, rik, ij, ik) * rik.T / _a(rik)).T + + Dg1 = lambda rij, rik, i, ij: (dg(costh(rij, rik), i, ij) * c1(rij, rik).T).T + Dg2 = lambda rij, rik, i, ij: (dg(costh(rij, rik), i, ij) * c2(rij, rik).T).T + + # Derivatives of G + G = lambda rij, rik, i, ij, ik: g(costh(rij, rik), i, ij) * hf(rij, rik, ij, ik) + + d1G = lambda rij, rik, i, ij, ik: ( + Dh1(rij, rik, ij, ik).T * g(costh(rij, rik), i, ij) + hf(rij, rik, ij, ik) * Dg1(rij, rik, i, ij).T).T + d2G = lambda rij, rik, i, ij, ik: ( + Dh2(rij, rik, ij, ik).T * g(costh(rij, rik), i, ij) + hf(rij, rik, ij, ik) * Dg2(rij, rik, i, ij).T).T + + d11G = lambda rij, rik, i, ij, ik: \ + _o(Dg1(rij, rik, i, ij), Dh1(rij, rik, ij, ik)) + _o(Dh1(rij, rik, ij, ik), Dg1(rij, rik, i, ij)) \ + + (g(costh(rij, rik), i, ij) * Dh11(rij, rik, ij, ik).T).T + (hf(rij, rik, ij, ik) * Dg11(rij, rik, i, ij).T).T + + Dh11 = lambda rij, rik, ij, ik: \ + (d11h(rij, rik, ij, ik) * _o(rij, rij).T / _a(rij) ** 2 + + d1h(rij, rik, ij, ik) * ((np.eye(3) - (_o(rij, rij).T / _a(rij) ** 2).T).T / _a(rij))).T + + Dg11 = lambda rij, rik, i, ij: \ + (ddg(costh(rij, rik), i, ij) * _o(c1(rij, rik), c1(rij, rik)).T + + dg(costh(rij, rik), i, ij) * dc11(rij, rik).T).T + + d22G = lambda rij, rik, i, ij, ik: \ + _o(Dg2(rij, rik, i, ij), Dh2(rij, rik, ij, ik)) + _o(Dh2(rij, rik, ij, ik), Dg2(rij, rik, i, ij)) \ + + ((g(costh(rij, rik), i, ij) * Dh22(rij, rik, ij, ik).T).T + + (hf(rij, rik, ij, ik) * Dg22(rij, rik, i, ij).T).T) + + Dh22 = lambda rij, rik, ij, ik: \ + (d22h(rij, rik, ij, ik) * _o(rik, rik).T / _a(rik) ** 2 + + d2h(rij, rik, ij, ik) * ((np.eye(3) - (_o(rik, rik).T / _a(rik) ** 2).T).T / _a(rik))).T + + Dg22 = lambda rij, rik, i, ij: \ + (ddg(costh(rij, rik), i, ij) * _o(c2(rij, rik), c2(rij, rik)).T + + dg(costh(rij, rik), i, ij) * dc22(rij, rik).T).T + + d12G = lambda rij, rik, i, ij, ik: \ + _o(Dg1(rij, rik, i, ij), Dh2(rij, rik, ij, ik)) + _o(Dh1(rij, rik, ij, ik), Dg2(rij, rik, i, ij)) \ + + ((g(costh(rij, rik), i, ij) * Dh12(rij, rik, ij, ik).T).T + + (hf(rij, rik, ij, ik) * Dg12(rij, rik, i, ij).T).T) + + Dh12 = lambda rij, rik, ij, ik: \ + (d12h(rij, rik, ij, ik) * _o(rij, rik).T / (_a(rij) * _a(rik))).T + + Dg12 = lambda rij, rik, i, ij: \ + (ddg(costh(rij, rik), i, ij) * _o(c1(rij, rik), c2(rij, rik)).T + + dg(costh(rij, rik), i, ij) * dc12(rij, rik).T).T + + return { + 'atom_type': atom_type, + 'pair_type': pair_type, + 'F': F, + 'G': G, + 'd1F': d1F, + 'd2F': d2F, + 'd11F': d11F, + 'd12F': d12F, + 'd22F': d22F, + 'd1G': d1G, + 'd2G': d2G, + 'd11G': d11G, + 'd22G': d22G, + 'd12G': d12G, + 'cutoff': r2, + } diff --git a/matscipy/calculators/mcfm/__init__.py b/matscipy/calculators/mcfm/__init__.py index 8aa6b57c..bf84c529 100644 --- a/matscipy/calculators/mcfm/__init__.py +++ b/matscipy/calculators/mcfm/__init__.py @@ -2,5 +2,4 @@ ### INIT file for the mcfm functions module ############################################################### -from __future__ import absolute_import, division, print_function, unicode_literals __all__ = [] diff --git a/matscipy/calculators/mcfm/calculator.py b/matscipy/calculators/mcfm/calculator.py index a6c1adad..e10793bc 100644 --- a/matscipy/calculators/mcfm/calculator.py +++ b/matscipy/calculators/mcfm/calculator.py @@ -1,4 +1,3 @@ -from __future__ import absolute_import, division, print_function, unicode_literals import numpy as np from ase.calculators.calculator import Calculator diff --git a/matscipy/calculators/mcfm/cluster_data.py b/matscipy/calculators/mcfm/cluster_data.py index dd9ff479..2e6da1bd 100644 --- a/matscipy/calculators/mcfm/cluster_data.py +++ b/matscipy/calculators/mcfm/cluster_data.py @@ -1,4 +1,3 @@ -from __future__ import absolute_import, division, print_function, unicode_literals import numpy as np diff --git a/matscipy/calculators/mcfm/mcfm_parallel/__init__.py b/matscipy/calculators/mcfm/mcfm_parallel/__init__.py index eb3c8858..7dcec032 100644 --- a/matscipy/calculators/mcfm/mcfm_parallel/__init__.py +++ b/matscipy/calculators/mcfm/mcfm_parallel/__init__.py @@ -1,5 +1,4 @@ ############################################################### ### INIT file for the parallel functions for MCFM ############################################################### -from __future__ import absolute_import, division, print_function, unicode_literals __all__ = [] diff --git a/matscipy/calculators/mcfm/mcfm_parallel/mcfm_parallel_control.py b/matscipy/calculators/mcfm/mcfm_parallel/mcfm_parallel_control.py index d482b77b..475e0055 100644 --- a/matscipy/calculators/mcfm/mcfm_parallel/mcfm_parallel_control.py +++ b/matscipy/calculators/mcfm/mcfm_parallel/mcfm_parallel_control.py @@ -1,4 +1,3 @@ -from __future__ import absolute_import, division, print_function, unicode_literals import numpy as np import os diff --git a/matscipy/calculators/mcfm/mcfm_parallel/mcfm_parallel_worker.py b/matscipy/calculators/mcfm/mcfm_parallel/mcfm_parallel_worker.py index c6051a23..86e63acf 100644 --- a/matscipy/calculators/mcfm/mcfm_parallel/mcfm_parallel_worker.py +++ b/matscipy/calculators/mcfm/mcfm_parallel/mcfm_parallel_worker.py @@ -1,4 +1,3 @@ -from __future__ import absolute_import, division, print_function, unicode_literals import numpy as np import random diff --git a/matscipy/calculators/mcfm/neighbour_list_mcfm/__init__.py b/matscipy/calculators/mcfm/neighbour_list_mcfm/__init__.py index bb409a2f..e69de29b 100644 --- a/matscipy/calculators/mcfm/neighbour_list_mcfm/__init__.py +++ b/matscipy/calculators/mcfm/neighbour_list_mcfm/__init__.py @@ -1 +0,0 @@ -from __future__ import absolute_import, division, print_function, unicode_literals diff --git a/matscipy/calculators/mcfm/neighbour_list_mcfm/neighbour_list_base.py b/matscipy/calculators/mcfm/neighbour_list_mcfm/neighbour_list_base.py index ff232b01..9144aae4 100644 --- a/matscipy/calculators/mcfm/neighbour_list_mcfm/neighbour_list_base.py +++ b/matscipy/calculators/mcfm/neighbour_list_mcfm/neighbour_list_base.py @@ -1,4 +1,3 @@ -from __future__ import absolute_import, division, print_function, unicode_literals import numpy as np diff --git a/matscipy/calculators/mcfm/neighbour_list_mcfm/neighbour_list_mcfm.py b/matscipy/calculators/mcfm/neighbour_list_mcfm/neighbour_list_mcfm.py index 21a53df6..906474b0 100644 --- a/matscipy/calculators/mcfm/neighbour_list_mcfm/neighbour_list_mcfm.py +++ b/matscipy/calculators/mcfm/neighbour_list_mcfm/neighbour_list_mcfm.py @@ -1,4 +1,3 @@ -from __future__ import absolute_import, division, print_function, unicode_literals import numpy as np from math import sqrt diff --git a/matscipy/calculators/mcfm/qm_cluster.py b/matscipy/calculators/mcfm/qm_cluster.py index 78e958ae..af92fbc1 100644 --- a/matscipy/calculators/mcfm/qm_cluster.py +++ b/matscipy/calculators/mcfm/qm_cluster.py @@ -1,4 +1,3 @@ -from __future__ import absolute_import, division, print_function, unicode_literals import numpy as np from .qm_cluster_tools.qm_flagging_tool import QMFlaggingTool diff --git a/matscipy/calculators/mcfm/qm_cluster_tools/__init__.py b/matscipy/calculators/mcfm/qm_cluster_tools/__init__.py index e467ba6c..3660ce85 100644 --- a/matscipy/calculators/mcfm/qm_cluster_tools/__init__.py +++ b/matscipy/calculators/mcfm/qm_cluster_tools/__init__.py @@ -2,5 +2,4 @@ ### INIT file for the QM clustering module ############################################################### -from __future__ import absolute_import, division, print_function, unicode_literals __all__ = [] diff --git a/matscipy/calculators/mcfm/qm_cluster_tools/base_qm_cluster_tool.py b/matscipy/calculators/mcfm/qm_cluster_tools/base_qm_cluster_tool.py index e145179b..4e86750f 100644 --- a/matscipy/calculators/mcfm/qm_cluster_tools/base_qm_cluster_tool.py +++ b/matscipy/calculators/mcfm/qm_cluster_tools/base_qm_cluster_tool.py @@ -1,4 +1,3 @@ -from __future__ import absolute_import, division, print_function, unicode_literals import numpy as np diff --git a/matscipy/calculators/mcfm/qm_cluster_tools/qm_clustering_tool.py b/matscipy/calculators/mcfm/qm_cluster_tools/qm_clustering_tool.py index 6de0e77c..834f9099 100644 --- a/matscipy/calculators/mcfm/qm_cluster_tools/qm_clustering_tool.py +++ b/matscipy/calculators/mcfm/qm_cluster_tools/qm_clustering_tool.py @@ -1,4 +1,3 @@ -from __future__ import absolute_import, division, print_function, unicode_literals import numpy as np from .base_qm_cluster_tool import BaseQMClusterTool diff --git a/matscipy/calculators/mcfm/qm_cluster_tools/qm_flagging_tool.py b/matscipy/calculators/mcfm/qm_cluster_tools/qm_flagging_tool.py index ffccfca0..eebe8d43 100644 --- a/matscipy/calculators/mcfm/qm_cluster_tools/qm_flagging_tool.py +++ b/matscipy/calculators/mcfm/qm_cluster_tools/qm_flagging_tool.py @@ -1,4 +1,3 @@ -from __future__ import absolute_import, division, print_function, unicode_literals import numpy as np from .base_qm_cluster_tool import BaseQMClusterTool diff --git a/matscipy/calculators/pair_potential/__init__.py b/matscipy/calculators/pair_potential/__init__.py index 9fd99463..add9f961 100644 --- a/matscipy/calculators/pair_potential/__init__.py +++ b/matscipy/calculators/pair_potential/__init__.py @@ -1,24 +1,22 @@ -# ====================================================================== -# matscipy - Python materials science tools -# https://github.com/libAtoms/matscipy -# -# Copyright (2014-2018) James Kermode, King's College London -# Lars Pastewka, University of Freiburg -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# ====================================================================== - -from __future__ import absolute_import - -from .calculator import LennardJonesCut, LennardJonesQuadratic, LennardJonesLinear, FeneLJCut, LennardJones84, PairPotential +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014-2018) James Kermode, King's College London +# Lars Pastewka, University of Freiburg +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== + +from .calculator import LennardJonesCut, LennardJonesQuadratic, LennardJonesLinear, FeneLJCut, LennardJones84, PairPotential diff --git a/matscipy/calculators/pair_potential/calculator.py b/matscipy/calculators/pair_potential/calculator.py index a5acdfa5..cc602a86 100644 --- a/matscipy/calculators/pair_potential/calculator.py +++ b/matscipy/calculators/pair_potential/calculator.py @@ -23,20 +23,24 @@ Simple pair potential. """ -from __future__ import division - -import os - -import sys - -import time +# +# Coding convention +# * All numpy arrays are suffixed with the array dimensions +# * The suffix stands for a certain type of dimension: +# - n: Atomic index, i.e. array dimension of length nb_atoms +# - p: Pair index, i.e. array dimension of length nb_pairs +# - c: Cartesian index, array dimension of length 3 +# import numpy as np +from scipy.sparse import bsr_matrix, vstack, hstack + import ase -from ase.calculators.calculator import Calculator -from matscipy.neighbours import neighbour_list, first_neighbours +from ...neighbours import neighbour_list, first_neighbours +from ..calculator import MatscipyCalculator +from ...numpy_tricks import mabincount ### @@ -145,7 +149,7 @@ def __init__(self, epsilon, sigma, cutoff): self.offset_force = 6/cutoff * \ (-2*(sigma/cutoff)**12+(sigma/cutoff)**6) - def get_cutoff(): + def get_cutoff(self): return self.cutoff def __call__(self, r): @@ -266,13 +270,13 @@ def derivative(self, n=1): ### -class PairPotential(Calculator): - implemented_properties = ['energy', 'stress', 'forces', "hessian"] +class PairPotential(MatscipyCalculator): + implemented_properties = ['energy', 'free_energy', 'stress', 'forces', 'hessian'] default_parameters = {} name = 'PairPotential' def __init__(self, f, cutoff=None): - Calculator.__init__(self) + MatscipyCalculator.__init__(self) self.f = f self.dict = {x: obj.get_cutoff() for x, obj in f.items()} @@ -280,263 +284,181 @@ def __init__(self, f, cutoff=None): self.df2 = {x: obj.derivative(2) for x, obj in f.items()} def calculate(self, atoms, properties, system_changes): - Calculator.calculate(self, atoms, properties, system_changes) + MatscipyCalculator.calculate(self, atoms, properties, system_changes) - nat = len(self.atoms) + nb_atoms = len(self.atoms) atnums = self.atoms.numbers atnums_in_system = set(atnums) - i_n, j_n, dr_nc, abs_dr_n = neighbour_list( - 'ijDd', self.atoms, self.dict) + i_p, j_p, r_p, r_pc = neighbour_list('ijdD', self.atoms, self.dict) - e_n = np.zeros_like(abs_dr_n) - de_n = np.zeros_like(abs_dr_n) + e_p = np.zeros_like(r_p) + de_p = np.zeros_like(r_p) for params, pair in enumerate(self.dict): if pair[0] == pair[1]: - mask1 = atnums[i_n] == pair[0] - mask2 = atnums[j_n] == pair[0] + mask1 = atnums[i_p] == pair[0] + mask2 = atnums[j_p] == pair[0] mask = np.logical_and(mask1, mask2) - e_n[mask] = self.f[pair](abs_dr_n[mask]) - de_n[mask] = self.df[pair](abs_dr_n[mask]) + e_p[mask] = self.f[pair](r_p[mask]) + de_p[mask] = self.df[pair](r_p[mask]) if pair[0] != pair[1]: mask1 = np.logical_and( - atnums[i_n] == pair[0], atnums[j_n] == pair[1]) + atnums[i_p] == pair[0], atnums[j_p] == pair[1]) mask2 = np.logical_and( - atnums[i_n] == pair[1], atnums[j_n] == pair[0]) + atnums[i_p] == pair[1], atnums[j_p] == pair[0]) mask = np.logical_or(mask1, mask2) - e_n[mask] = self.f[pair](abs_dr_n[mask]) - de_n[mask] = self.df[pair](abs_dr_n[mask]) + e_p[mask] = self.f[pair](r_p[mask]) + de_p[mask] = self.df[pair](r_p[mask]) - epot = 0.5*np.sum(e_n) + epot = 0.5*np.sum(e_p) # Forces - df_nc = -0.5*de_n.reshape(-1, 1)*dr_nc/abs_dr_n.reshape(-1, 1) + df_pc = -0.5*de_p.reshape(-1, 1)*r_pc/r_p.reshape(-1, 1) - # Sum for each atom - fx_i = np.bincount(j_n, weights=df_nc[:, 0], minlength=nat) - \ - np.bincount(i_n, weights=df_nc[:, 0], minlength=nat) - fy_i = np.bincount(j_n, weights=df_nc[:, 1], minlength=nat) - \ - np.bincount(i_n, weights=df_nc[:, 1], minlength=nat) - fz_i = np.bincount(j_n, weights=df_nc[:, 2], minlength=nat) - \ - np.bincount(i_n, weights=df_nc[:, 2], minlength=nat) + f_nc = mabincount(j_p, df_pc, nb_atoms) - mabincount(i_p, df_pc, nb_atoms) # Virial - virial_v = -np.array([dr_nc[:, 0]*df_nc[:, 0], # xx - dr_nc[:, 1]*df_nc[:, 1], # yy - dr_nc[:, 2]*df_nc[:, 2], # zz - dr_nc[:, 1]*df_nc[:, 2], # yz - dr_nc[:, 0]*df_nc[:, 2], # xz - dr_nc[:, 0]*df_nc[:, 1]]).sum(axis=1) # xy + virial_v = -np.array([r_pc[:, 0] * df_pc[:, 0], # xx + r_pc[:, 1] * df_pc[:, 1], # yy + r_pc[:, 2] * df_pc[:, 2], # zz + r_pc[:, 1] * df_pc[:, 2], # yz + r_pc[:, 0] * df_pc[:, 2], # xz + r_pc[:, 0] * df_pc[:, 1]]).sum(axis=1) # xy self.results = {'energy': epot, + 'free_energy': epot, 'stress': virial_v/self.atoms.get_volume(), - 'forces': np.transpose([fx_i, fy_i, fz_i])} + 'forces': f_nc} ### - def calculate_hessian_matrix(self, atoms, H_format="dense", limits=None): + def get_hessian(self, atoms, format='dense', divide_by_masses=False): """ Calculate the Hessian matrix for a pair potential. For an atomic configuration with N atoms in d dimensions the hessian matrix is a symmetric, hermitian matrix - with a shape of (d*N,d*N). The matrix is in general a sparse matrix, which consists of dense blocks of shape (d,d), which - are the mixed second derivatives. The result of the derivation for a pair potential can be found in: - L. Pastewka et. al. "Seamless elastic boundaries for atomistic calculations", Phys. Ev. B 86, 075459 (2012). + with a shape of (d*N,d*N). The matrix is in general a sparse matrix, which consists of dense blocks of + shape (d,d), which are the mixed second derivatives. The result of the derivation for a pair potential can be + found e.g. in: + L. Pastewka et. al. "Seamless elastic boundaries for atomistic calculations", Phys. Rev. B 86, 075459 (2012). Parameters ---------- atoms: ase.Atoms Atomic configuration in a local or global minima. - H_format: "dense" or "sparse" + format: "sparse" or "neighbour-list" Output format of the hessian matrix. - The format "sparse" is only possible if matscipy was build with scipy. - limits: list [atomID_low, atomID_up] - Calculate the Hessian matrix only for the given atom IDs. - If limits=[5,10] the Hessian matrix is computed for atom IDs 5,6,7,8,9 only. - The Hessian matrix will have the full shape dim(3*N,3*N) where N is the number of atoms. - This ensures correct indexing of the data. + divide_by_masses: bool + if true return the dynamic matrix else hessian matrix Restrictions ---------- This method is currently only implemented for three dimensional systems - """ - - if H_format == "sparse": - try: - from scipy.sparse import bsr_matrix, vstack, hstack - except ImportError: - raise ImportError( - "Import error: Can not output the hessian matrix since scipy.sparse could not be loaded!") + if self.atoms is None: + self.atoms = atoms f = self.f dict = self.dict df = self.df df2 = self.df2 - nat = len(atoms) + nb_atoms = len(atoms) atnums = atoms.numbers - i_n, j_n, dr_nc, abs_dr_n = neighbour_list('ijDd', atoms, dict) - first_i = first_neighbours(nat, i_n) + i_p, j_p, r_p, r_pc = neighbour_list('ijdD', atoms, dict) + first_i = first_neighbours(nb_atoms, i_p) - e_n = np.zeros_like(abs_dr_n) - de_n = np.zeros_like(abs_dr_n) - dde_n = np.zeros_like(abs_dr_n) + e_p = np.zeros_like(r_p) + de_p = np.zeros_like(r_p) + dde_p = np.zeros_like(r_p) for params, pair in enumerate(dict): if pair[0] == pair[1]: - mask1 = atnums[i_n] == pair[0] - mask2 = atnums[j_n] == pair[0] + mask1 = atnums[i_p] == pair[0] + mask2 = atnums[j_p] == pair[0] mask = np.logical_and(mask1, mask2) - e_n[mask] = f[pair](abs_dr_n[mask]) - de_n[mask] = df[pair](abs_dr_n[mask]) - dde_n[mask] = df2[pair](abs_dr_n[mask]) + e_p[mask] = f[pair](r_p[mask]) + de_p[mask] = df[pair](r_p[mask]) + dde_p[mask] = df2[pair](r_p[mask]) if pair[0] != pair[1]: mask1 = np.logical_and( - atnums[i_n] == pair[0], atnums[j_n] == pair[1]) + atnums[i_p] == pair[0], atnums[j_p] == pair[1]) mask2 = np.logical_and( - atnums[i_n] == pair[1], atnums[j_n] == pair[0]) + atnums[i_p] == pair[1], atnums[j_p] == pair[0]) mask = np.logical_or(mask1, mask2) - e_n[mask] = f[pair](abs_dr_n[mask]) - de_n[mask] = df[pair](abs_dr_n[mask]) - dde_n[mask] = df2[pair](abs_dr_n[mask]) - - if limits != None: - if limits[1] < limits[0]: - raise ValueError( - "Value error: The upper atom id cannot be smaller than the lower atom id.") - else: - mask = np.logical_and(i_n >= limits[0], i_n < limits[1]) - i_n = i_n[mask] - i_n1 = i_n - i_n[0] - j_n = j_n[mask] - dr_nc = dr_nc[mask] - abs_dr_n = abs_dr_n[mask] - e_n = e_n[mask] - de_n = de_n[mask] - dde_n = dde_n[mask] - nat1 = limits[1] - limits[0] - - first_i = [0] * (nat1 + 1) - j = 1 - for k in range(1, len(i_n)): - if i_n[k] != i_n[k-1]: - first_i[j] = k - j = j+1 - first_i[-1] = len(i_n) - - if H_format == "sparse": - # Off-diagonal elements of the Hessian matrix - e_nc = (dr_nc.T / abs_dr_n).T - H_ncc = -(dde_n * (e_nc.reshape(-1, 3, 1) - * e_nc.reshape(-1, 1, 3)).T).T - H_ncc += -(de_n / abs_dr_n * (np.eye(3, dtype=e_nc.dtype) - - (e_nc.reshape(-1, 3, 1) * e_nc.reshape(-1, 1, 3))).T).T - - H_nat1nat = bsr_matrix( - (H_ncc, j_n, first_i), shape=(3*nat1, 3*nat)) - - # Stack matrices in order to obtain full shape (3*nat, 3*nat) - H = vstack([bsr_matrix((limits[0]*3, 3*nat)), H_nat1nat, - bsr_matrix((3*nat - limits[1]*3, 3*nat))]) - - # Diagonal elements of the Hessian matrix - Hdiag_icc = np.empty((nat1, 3, 3)) - for x in range(3): - for y in range(3): - Hdiag_icc[:, x, y] = - \ - np.bincount(i_n1, weights=H_ncc[:, x, y]) - - Hdiag_nat1nat = bsr_matrix((Hdiag_icc, np.arange(limits[0], limits[1]), - np.arange(nat1+1)), shape=(3*nat1, 3*nat)) - - # Compute full Hessian matrix - H += vstack([bsr_matrix((limits[0]*3, 3*nat)), Hdiag_nat1nat, - bsr_matrix((3*nat - limits[1]*3, 3*nat))]) - - return H - - elif H_format == "dense": - # Off-diagonal elements of the Hessian matrix - e_nc = (dr_nc.T / abs_dr_n).T - H_ncc = -(dde_n * (e_nc.reshape(-1, 3, 1) * - e_nc.reshape(-1, 1, 3)).T).T - H_ncc += -(de_n/abs_dr_n * (np.eye(3, dtype=e_nc.dtype) - - (e_nc.reshape(-1, 3, 1) * e_nc.reshape(-1, 1, 3))).T).T - - H = np.zeros((3*nat, 3*nat)) - for atom in range(len(i_n)): - H[3*i_n[atom]:3*i_n[atom]+3, - 3*j_n[atom]:3*j_n[atom]+3] += H_ncc[atom] - - # Diagonal elements of the Hessian matrix - Hdiag_icc = np.empty((nat1, 3, 3)) - for x in range(3): - for y in range(3): - Hdiag_icc[:, x, y] = - \ - np.bincount(i_n1, weights=H_ncc[:, x, y]) - - Hdiag_ncc = np.zeros((3*nat, 3*nat)) - for atom in range(nat1): - Hdiag_ncc[3*(atom+limits[0]):3*(atom+limits[0])+3, - 3*(atom+limits[0]):3*(atom+limits[0])+3] += Hdiag_icc[atom] - - # Compute full Hessian matrix - H += Hdiag_ncc - - return H + e_p[mask] = f[pair](r_p[mask]) + de_p[mask] = df[pair](r_p[mask]) + dde_p[mask] = df2[pair](r_p[mask]) + + n_pc = (r_pc.T/r_p).T + H_pcc = -(dde_p * (n_pc.reshape(-1, 3, 1) + * n_pc.reshape(-1, 1, 3)).T).T + H_pcc += -(de_p/r_p * (np.eye(3, dtype=n_pc.dtype) + - (n_pc.reshape(-1, 3, 1) * n_pc.reshape(-1, 1, 3))).T).T # Sparse BSR-matrix - elif H_format == "sparse": - e_nc = (dr_nc.T/abs_dr_n).T - H_ncc = -(dde_n * (e_nc.reshape(-1, 3, 1) - * e_nc.reshape(-1, 1, 3)).T).T - H_ncc += -(de_n/abs_dr_n * (np.eye(3, dtype=e_nc.dtype) - - (e_nc.reshape(-1, 3, 1) * e_nc.reshape(-1, 1, 3))).T).T + if format == "sparse": + if divide_by_masses: + masses_n = self.atoms.get_masses() + geom_mean_mass_p = np.sqrt(masses_n[i_p]*masses_n[j_p]) + + if divide_by_masses: + H = bsr_matrix(((H_pcc.T/geom_mean_mass_p).T, j_p, first_i), shape=(3*nb_atoms, 3*nb_atoms)) - H = bsr_matrix((H_ncc, j_n, first_i), shape=(3*nat, 3*nat)) + else: + H = bsr_matrix((H_pcc, j_p, first_i), shape=(3*nb_atoms, 3*nb_atoms)) - Hdiag_icc = np.empty((nat, 3, 3)) + Hdiag_icc = np.empty((nb_atoms, 3, 3)) for x in range(3): for y in range(3): Hdiag_icc[:, x, y] = - \ - np.bincount(i_n, weights=H_ncc[:, x, y]) + np.bincount(i_p, weights=H_pcc[:, x, y]) + + if divide_by_masses: + H += bsr_matrix(((Hdiag_icc.T/masses_n).T, np.arange(nb_atoms), + np.arange(nb_atoms+1)), shape=(3*nb_atoms, 3*nb_atoms)) + + else: + H += bsr_matrix((Hdiag_icc, np.arange(nb_atoms), + np.arange(nb_atoms+1)), shape=(3*nb_atoms, 3*nb_atoms)) - H += bsr_matrix((Hdiag_icc, np.arange(nat), - np.arange(nat+1)), shape=(3*nat, 3*nat)) return H # Dense matrix format - elif H_format == "dense": - e_nc = (dr_nc.T/abs_dr_n).T - H_ncc = -(dde_n * (e_nc.reshape(-1, 3, 1) - * e_nc.reshape(-1, 1, 3)).T).T - H_ncc += -(de_n/abs_dr_n * (np.eye(3, dtype=e_nc.dtype) - - (e_nc.reshape(-1, 3, 1) * e_nc.reshape(-1, 1, 3))).T).T - - H = np.zeros((3*nat, 3*nat)) - for atom in range(len(i_n)): - H[3*i_n[atom]:3*i_n[atom]+3, - 3*j_n[atom]:3*j_n[atom]+3] += H_ncc[atom] - - Hdiag_icc = np.empty((nat, 3, 3)) + elif format == "dense": + H = np.zeros((3*nb_atoms, 3*nb_atoms)) + for atom in range(len(i_p)): + H[3*i_p[atom]:3*i_p[atom]+3, + 3*j_p[atom]:3*j_p[atom]+3] += H_pcc[atom] + + Hdiag_icc = np.empty((nb_atoms, 3, 3)) for x in range(3): for y in range(3): Hdiag_icc[:, x, y] = - \ - np.bincount(i_n, weights=H_ncc[:, x, y]) + np.bincount(i_p, weights=H_pcc[:, x, y]) - Hdiag_ncc = np.zeros((3*nat, 3*nat)) - for atom in range(nat): + Hdiag_ncc = np.zeros((3*nb_atoms, 3*nb_atoms)) + for atom in range(nb_atoms): Hdiag_ncc[3*atom:3*atom+3, 3*atom:3*atom+3] += Hdiag_icc[atom] H += Hdiag_ncc - return H + if divide_by_masses: + masses_p = (self.atoms.get_masses()).repeat(3) + H /= np.sqrt(masses_p.reshape(-1,1)*masses_p.reshape(1,-1)) + return H + + else: + return H + + # Neighbour list format + elif format == "neighbour-list": + return H_pcc, i_p, j_p, r_pc, r_p diff --git a/matscipy/calculators/polydisperse/__init__.py b/matscipy/calculators/polydisperse/__init__.py index db981a23..1caa1919 100644 --- a/matscipy/calculators/polydisperse/__init__.py +++ b/matscipy/calculators/polydisperse/__init__.py @@ -19,6 +19,4 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import absolute_import - from .calculator import InversePowerLawPotential, Polydisperse diff --git a/matscipy/calculators/polydisperse/calculator.py b/matscipy/calculators/polydisperse/calculator.py index f68cd244..50ccc9bc 100644 --- a/matscipy/calculators/polydisperse/calculator.py +++ b/matscipy/calculators/polydisperse/calculator.py @@ -19,27 +19,16 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import division - -import os - -import sys - -import time - import numpy as np -import ase +from scipy.special import factorial2 +from scipy.sparse import bsr_matrix -from ase.calculators.calculator import Calculator - -from matscipy.neighbours import neighbour_list, first_neighbours +import ase -try: - from scipy.special import factorial2 - from scipy.sparse import bsr_matrix -except ImportError: - warnings.warn('Warning: no scipy') +from ...neighbours import neighbour_list, first_neighbours +from ..calculator import MatscipyCalculator +from ...numpy_tricks import mabincount ### @@ -162,69 +151,63 @@ def derivative(self, n=1): ### -class Polydisperse(Calculator): - implemented_properties = ["energy", "stress", "forces"] +class Polydisperse(MatscipyCalculator): + implemented_properties = ["energy", "free_energy", "stress", "forces", "hessian"] default_parameters = {} name = "Polydisperse" def __init__(self, f, cutoff=None): - Calculator.__init__(self) + MatscipyCalculator.__init__(self) self.f = f def calculate(self, atoms, properties, system_changes): - Calculator.calculate(self, atoms, properties, system_changes) + MatscipyCalculator.calculate(self, atoms, properties, system_changes) f = self.f - nat = len(self.atoms) + nb_atoms = len(self.atoms) if atoms.has("size"): size = self.atoms.get_array("size") else: raise AttributeError( "Attribute error: Unable to load atom sizes from atoms object!") - i_n, j_n, dr_nc, abs_dr_n = neighbour_list( - "ijDd", self.atoms, f.get_maxSize()*f.get_cutoff()) - ijsize = f.mix_sizes(size[i_n], size[j_n]) + i_p, j_p, r_pc, r_p = neighbour_list("ijDd", self.atoms, f.get_maxSize()*f.get_cutoff()) + ijsize = f.mix_sizes(size[i_p], size[j_p]) # Mask neighbour list to consider only true neighbors - mask = abs_dr_n <= f.get_cutoff() * ijsize - i_n = i_n[mask] - j_n = j_n[mask] - dr_nc = dr_nc[mask] - abs_dr_n = abs_dr_n[mask] + mask = r_p <= f.get_cutoff() * ijsize + i_p = i_p[mask] + j_p = j_p[mask] + r_pc = r_pc[mask] + r_p = r_p[mask] ijsize = ijsize[mask] - e_n = f(abs_dr_n, ijsize) - de_n = f.first_derivative(abs_dr_n, ijsize) + e_p = f(r_p, ijsize) + de_p = f.first_derivative(r_p, ijsize) # Energy - epot = 0.5*np.sum(e_n) + epot = 0.5*np.sum(e_p) # Forces - df_nc = 0.5*de_n.reshape(-1, 1)*dr_nc/abs_dr_n.reshape(-1, 1) + df_pc = -0.5*de_p.reshape(-1, 1)*r_pc/r_p.reshape(-1, 1) - # Sum for each atom - fx_i = np.bincount(i_n, weights=df_nc[:, 0], minlength=nat) - \ - np.bincount(j_n, weights=df_nc[:, 0], minlength=nat) - fy_i = np.bincount(i_n, weights=df_nc[:, 1], minlength=nat) - \ - np.bincount(j_n, weights=df_nc[:, 1], minlength=nat) - fz_i = np.bincount(i_n, weights=df_nc[:, 2], minlength=nat) - \ - np.bincount(j_n, weights=df_nc[:, 2], minlength=nat) + f_nc = mabincount(j_p, df_pc, nb_atoms) - mabincount(i_p, df_pc, nb_atoms) # Virial - virial_v = -np.array([dr_nc[:, 0]*df_nc[:, 0], # xx - dr_nc[:, 1]*df_nc[:, 1], # yy - dr_nc[:, 2]*df_nc[:, 2], # zz - dr_nc[:, 1]*df_nc[:, 2], # yz - dr_nc[:, 0]*df_nc[:, 2], # xz - dr_nc[:, 0]*df_nc[:, 1]]).sum(axis=1) # xy + virial_v = -np.array([r_pc[:, 0] * df_pc[:, 0], # xx + r_pc[:, 1] * df_pc[:, 1], # yy + r_pc[:, 2] * df_pc[:, 2], # zz + r_pc[:, 1] * df_pc[:, 2], # yz + r_pc[:, 0] * df_pc[:, 2], # xz + r_pc[:, 0] * df_pc[:, 1]]).sum(axis=1) # xy self.results = {'energy': epot, + 'free_energy': epot, 'stress': virial_v/self.atoms.get_volume(), - 'forces': np.transpose([fx_i, fy_i, fz_i])} + 'forces': f_nc} ### - def hessian_matrix(self, atoms, divide_by_masses=False): + def get_hessian(self, atoms, format='sparse', divide_by_masses=False): """ Calculate the Hessian matrix for a polydisperse systems where atoms interact via a pair potential. For an atomic configuration with N atoms in d dimensions the hessian matrix is a symmetric, hermitian matrix @@ -237,6 +220,9 @@ def hessian_matrix(self, atoms, divide_by_masses=False): atoms: ase.Atoms Atomic configuration in a local or global minima. + format: "sparse" or "neighbour-list" + Output format of the hessian matrix. + divide_by_masses: bool Divide the block "l,m" by the corresponding atomic masses "sqrt(m_l, m_m)" to obtain dynamical matrix. @@ -250,58 +236,62 @@ def hessian_matrix(self, atoms, divide_by_masses=False): self.atoms = atoms f = self.f - nat = len(self.atoms) + nb_atoms = len(self.atoms) if atoms.has("size"): size = self.atoms.get_array("size") else: raise AttributeError( "Attribute error: Unable to load atom sizes from atoms object! Probably missing size array.") - i_n, j_n, dr_nc, abs_dr_n = neighbour_list( - "ijDd", self.atoms, f.get_maxSize()*f.get_cutoff()) - ijsize = f.mix_sizes(size[i_n], size[j_n]) + i_p, j_p, r_pc, r_p = neighbour_list("ijDd", self.atoms, f.get_maxSize()*f.get_cutoff()) + ijsize = f.mix_sizes(size[i_p], size[j_p]) # Mask neighbour list to consider only true neighbors - mask = abs_dr_n <= f.get_cutoff()*ijsize - i_n = i_n[mask] - j_n = j_n[mask] - dr_nc = dr_nc[mask] - abs_dr_n = abs_dr_n[mask] + mask = r_p <= f.get_cutoff()*ijsize + i_p = i_p[mask] + j_p = j_p[mask] + r_pc = r_pc[mask] + r_p = r_p[mask] ijsize = ijsize[mask] - first_i = first_neighbours(nat, i_n) + first_i = first_neighbours(nb_atoms, i_p) if divide_by_masses: - mass_nat = self.atoms.get_masses() - geom_mean_mass_n = np.sqrt(mass_nat[i_n]*mass_nat[j_n]) + mass_n = self.atoms.get_masses() + geom_mean_mass_p = np.sqrt(mass_n[i_p]*mass_n[j_p]) # Hessian - de_n = f.first_derivative(abs_dr_n, ijsize) - dde_n = f.second_derivative(abs_dr_n, ijsize) - e_nc = (dr_nc.T/abs_dr_n).T - H_ncc = -(dde_n * (e_nc.reshape(-1, 3, 1) - * e_nc.reshape(-1, 1, 3)).T).T - H_ncc += -(de_n/abs_dr_n * (np.eye(3, dtype=e_nc.dtype) - - (e_nc.reshape(-1, 3, 1) * e_nc.reshape(-1, 1, 3))).T).T - - if divide_by_masses: - H = bsr_matrix(((H_ncc.T/geom_mean_mass_n).T, - j_n, first_i), shape=(3*nat, 3*nat)) - - else: - H = bsr_matrix((H_ncc, j_n, first_i), shape=(3*nat, 3*nat)) - - Hdiag_icc = np.empty((nat, 3, 3)) - for x in range(3): - for y in range(3): - Hdiag_icc[:, x, y] = - \ - np.bincount(i_n, weights=H_ncc[:, x, y]) - - if divide_by_masses: - H += bsr_matrix(((Hdiag_icc.T/mass_nat).T, np.arange(nat), - np.arange(nat+1)), shape=(3*nat, 3*nat)) - - else: - H += bsr_matrix((Hdiag_icc, np.arange(nat), - np.arange(nat+1)), shape=(3*nat, 3*nat)) - - return H + de_p = f.first_derivative(r_p, ijsize) + dde_p = f.second_derivative(r_p, ijsize) + n_pc = (r_pc.T/r_p).T + H_pcc = -(dde_p * (n_pc.reshape(-1, 3, 1) + * n_pc.reshape(-1, 1, 3)).T).T + H_pcc += -(de_p/r_p * (np.eye(3, dtype=n_pc.dtype) + - (n_pc.reshape(-1, 3, 1) * n_pc.reshape(-1, 1, 3))).T).T + + if format == "sparse": + if divide_by_masses: + H = bsr_matrix(((H_pcc.T/geom_mean_mass_p).T, + j_p, first_i), shape=(3*nb_atoms, 3*nb_atoms)) + + else: + H = bsr_matrix((H_pcc, j_p, first_i), shape=(3*nb_atoms, 3*nb_atoms)) + + Hdiag_icc = np.empty((nb_atoms, 3, 3)) + for x in range(3): + for y in range(3): + Hdiag_icc[:, x, y] = - \ + np.bincount(i_p, weights=H_pcc[:, x, y]) + + if divide_by_masses: + H += bsr_matrix(((Hdiag_icc.T/mass_n).T, np.arange(nb_atoms), + np.arange(nb_atoms+1)), shape=(3*nb_atoms, 3*nb_atoms)) + + else: + H += bsr_matrix((Hdiag_icc, np.arange(nb_atoms), + np.arange(nb_atoms+1)), shape=(3*nb_atoms, 3*nb_atoms)) + + return H + + # Neighbour list format + elif format == "neighbour-list": + return H_pcc, i_p, j_p, r_pc, r_p diff --git a/matscipy/cli/__init__.py b/matscipy/cli/__init__.py index 848cf680..8da0674c 100644 --- a/matscipy/cli/__init__.py +++ b/matscipy/cli/__init__.py @@ -1,19 +1,19 @@ -# ====================================================================== -# matscipy - Python materials science tools -# https://github.com/libAtoms/matscipy -# -# Copyright (2020) Johannes Hörmann, University of Freiburg -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2020) Johannes Hörmann, University of Freiburg +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . # ====================================================================== \ No newline at end of file diff --git a/matscipy/cli/electrochemistry/__init__.py b/matscipy/cli/electrochemistry/__init__.py index 848cf680..8da0674c 100644 --- a/matscipy/cli/electrochemistry/__init__.py +++ b/matscipy/cli/electrochemistry/__init__.py @@ -1,19 +1,19 @@ -# ====================================================================== -# matscipy - Python materials science tools -# https://github.com/libAtoms/matscipy -# -# Copyright (2020) Johannes Hörmann, University of Freiburg -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2020) Johannes Hörmann, University of Freiburg +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . # ====================================================================== \ No newline at end of file diff --git a/matscipy/contact_mechanics/DMT.py b/matscipy/contact_mechanics/DMT.py index 30245cf8..76909137 100644 --- a/matscipy/contact_mechanics/DMT.py +++ b/matscipy/contact_mechanics/DMT.py @@ -1,79 +1,79 @@ -# ====================================================================== -# matscipy - Python materials science tools -# https://github.com/libAtoms/matscipy -# -# Copyright (2014) James Kermode, King's College London -# Lars Pastewka, Karlsruhe Institute of Technology -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# ====================================================================== - -import math - -import numpy as np - -import matscipy.contact_mechanics.Hertz as Hertz - -### - -def radius_and_pressure(N, R, Es, w): - """ - Given normal load, sphere radius and contact modulus compute contact radius - and peak pressure. - - Parameters - ---------- - N : float - Normal force. - R : float - Sphere radius. - Es : float - Contact modulus: Es = E/(1-nu**2) with Young's modulus E and Poisson - number nu. - w : float - Work of adhesion. - """ - - return Hertz.radius_and_pressure(N+2*math.pi*w*R, R, Es) - - -def surface_stress(r, a, nu): - """ - Given distance from the center of the sphere, contact radius and Poisson - number contact, compute the stress at the surface. - - Parameters - ---------- - r : array_like - Array of distance (from the center of the sphere). - a : float - Contact radius. - nu : float - Poisson number. - - Returns - ------- - pz : array - Contact pressure. - sr : array - Radial stress. - stheta : array - Azimuthal stress. - """ - - return Hertz.surface_stress(r, a, nu) - - -def surface_displacements(r, a): +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014) James Kermode, King's College London +# Lars Pastewka, Karlsruhe Institute of Technology +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== + +import math + +import numpy as np + +import matscipy.contact_mechanics.Hertz as Hertz + +### + +def radius_and_pressure(N, R, Es, w): + """ + Given normal load, sphere radius and contact modulus compute contact radius + and peak pressure. + + Parameters + ---------- + N : float + Normal force. + R : float + Sphere radius. + Es : float + Contact modulus: Es = E/(1-nu**2) with Young's modulus E and Poisson + number nu. + w : float + Work of adhesion. + """ + + return Hertz.radius_and_pressure(N+2*math.pi*w*R, R, Es) + + +def surface_stress(r, a, nu): + """ + Given distance from the center of the sphere, contact radius and Poisson + number contact, compute the stress at the surface. + + Parameters + ---------- + r : array_like + Array of distance (from the center of the sphere). + a : float + Contact radius. + nu : float + Poisson number. + + Returns + ------- + pz : array + Contact pressure. + sr : array + Radial stress. + stheta : array + Azimuthal stress. + """ + + return Hertz.surface_stress(r, a, nu) + + +def surface_displacements(r, a): return Hertz.surface_displacements(r, a) \ No newline at end of file diff --git a/matscipy/contact_mechanics/Hertz.py b/matscipy/contact_mechanics/Hertz.py index adfb8d8e..b711deaa 100644 --- a/matscipy/contact_mechanics/Hertz.py +++ b/matscipy/contact_mechanics/Hertz.py @@ -19,8 +19,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import division - import math import numpy as np diff --git a/matscipy/contact_mechanics/JKR.py b/matscipy/contact_mechanics/JKR.py index 62c3693a..c83e26be 100644 --- a/matscipy/contact_mechanics/JKR.py +++ b/matscipy/contact_mechanics/JKR.py @@ -1,48 +1,48 @@ -# ====================================================================== -# matscipy - Python materials science tools -# https://github.com/libAtoms/matscipy -# -# Copyright (2014) James Kermode, King's College London -# Lars Pastewka, Karlsruhe Institute of Technology -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# ====================================================================== - -import math - -import numpy as np - -### - -def radius(N, R, Es, w): - """ - Given normal load, sphere radius and contact modulus compute contact radius - and peak pressure. - - Parameters - ---------- - N : float - Normal force. - R : float - Sphere radius. - Es : float - Contact modulus: Es = E/(1-nu**2) with Young's modulus E and Poisson - number nu. - w : float - Work of adhesion. - """ - - return ( 3.*R/(4.*Es)*(N + 6*w*math.pi*R + np.sqrt(12*w*math.pi*R*N + - (6*w*math.pi*R)**2)) )**(1./3) - +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014) James Kermode, King's College London +# Lars Pastewka, Karlsruhe Institute of Technology +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== + +import math + +import numpy as np + +### + +def radius(N, R, Es, w): + """ + Given normal load, sphere radius and contact modulus compute contact radius + and peak pressure. + + Parameters + ---------- + N : float + Normal force. + R : float + Sphere radius. + Es : float + Contact modulus: Es = E/(1-nu**2) with Young's modulus E and Poisson + number nu. + w : float + Work of adhesion. + """ + + return ( 3.*R/(4.*Es)*(N + 6*w*math.pi*R + np.sqrt(12*w*math.pi*R*N + + (6*w*math.pi*R)**2)) )**(1./3) + diff --git a/matscipy/contact_mechanics/greens_function.py b/matscipy/contact_mechanics/greens_function.py index d218eb5d..deabf414 100644 --- a/matscipy/contact_mechanics/greens_function.py +++ b/matscipy/contact_mechanics/greens_function.py @@ -29,8 +29,6 @@ all *periodic* kernel reciprocal space ones. """ -from __future__ import division - from math import isnan, pi, sqrt import numpy as np diff --git a/matscipy/dislocation.py b/matscipy/dislocation.py index a4bb69e1..06c305e5 100644 --- a/matscipy/dislocation.py +++ b/matscipy/dislocation.py @@ -382,26 +382,26 @@ def show_configuration(disloc, bulk, u, fixed_mask=None): fig = plt.figure(figsize=(16, 4)) ax1 = fig.add_subplot(131) - ax1.set_title("z displacement, $\AA$") + ax1.set_title(r"z displacement, $\AA$") sc = ax1.scatter(bulk.positions[:, 0], bulk.positions[:, 1], c=u.T[2]) ax1.axvline(0.0, color="red", linestyle="dashed") - ax1.set_xlabel("x, $\AA$") - ax1.set_ylabel("y, $\AA$") + ax1.set_xlabel(r"x, $\AA$") + ax1.set_ylabel(r"y, $\AA$") plt.colorbar(sc) ax2 = fig.add_subplot(132) - ax2.set_title("x displacement, $\AA$") + ax2.set_title(r"x displacement, $\AA$") sc = ax2.scatter(bulk.positions[:, 0], bulk.positions[:, 1], c=u.T[0]) - ax2.set_xlabel("x, $\AA$") - ax2.set_ylabel("y, $\AA$") + ax2.set_xlabel(r"x, $\AA$") + ax2.set_ylabel(r"y, $\AA$") plt.colorbar(sc, format="%.1e") ax3 = fig.add_subplot(133) - ax3.set_title("y displacement, $\AA$") + ax3.set_title(r"y displacement, $\AA$") sc = ax3.scatter(bulk.positions[:, 0], bulk.positions[:, 1], c=u.T[1]) plt.colorbar(sc, format="%.1e") - ax3.set_xlabel("x, $\AA$") - ax3.set_ylabel("y, $\AA$") + ax3.set_xlabel(r"x, $\AA$") + ax3.set_ylabel(r"y, $\AA$") if fixed_mask is not None: @@ -1366,7 +1366,7 @@ def make_screw_quadrupole(alat, right_shift=0, n1u=5, symbol="W"): - """Generates a screw dislocation dipole configuration + r"""Generates a screw dislocation dipole configuration for effective quadrupole arrangement. Works for BCC systems. Parameters @@ -2204,8 +2204,8 @@ def plot_unit_cell(self, ms=250, ax=None): c="b") ax.legend(handles=[bulk_atoms, core1, core2], fontsize=12) - ax.set_xlabel("$\AA$") - ax.set_ylabel("$\AA$") + ax.set_xlabel(r"$\AA$") + ax.set_ylabel(r"$\AA$") def displacements(self, bulk_positions, center, self_consistent=True, diff --git a/matscipy/elasticity.py b/matscipy/elasticity.py index a115746c..838027ae 100644 --- a/matscipy/elasticity.py +++ b/matscipy/elasticity.py @@ -19,17 +19,13 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import print_function - import itertools import warnings import numpy as np +import scipy.stats as scipy_stats from numpy.linalg import inv, norm -try: - import scipy.stats as scipy_stats -except: - scipy_stats = None +from scipy.linalg import sqrtm import ase.units as units from ase.atoms import Atoms @@ -117,14 +113,12 @@ def Voigt_6x6_to_full_3x3x3x3(C): return C_out -def full_3x3x3x3_to_Voigt_6x6(C): +def full_3x3x3x3_to_Voigt_6x6(C, tol=1e-3): """ Convert from the full 3x3x3x3 representation of the stiffness matrix to the representation in Voigt notation. Checks symmetry in that process. """ - tol = 1e-3 - C = np.asarray(C) Voigt = np.zeros((6,6)) for i in range(6): @@ -132,39 +126,39 @@ def full_3x3x3x3_to_Voigt_6x6(C): k, l = Voigt_notation[i] m, n = Voigt_notation[j] Voigt[i,j] = C[k,l,m,n] - - #print '---' - #print k,l,m,n, C[k,l,m,n] - #print m,n,k,l, C[m,n,k,l] - #print l,k,m,n, C[l,k,m,n] - #print k,l,n,m, C[k,l,n,m] - #print m,n,l,k, C[m,n,l,k] - #print n,m,k,l, C[n,m,k,l] - #print l,k,n,m, C[l,k,n,m] - #print n,m,l,k, C[n,m,l,k] - #print '---' - + """ + print('---') + print("k,l,m,n", C[k,l,m,n]) + print("m,n,k,l", C[m,n,k,l]) + print("l,k,m,n", C[l,k,m,n]) + print("k,l,n,m", C[k,l,n,m]) + print("m,n,l,k", C[m,n,l,k]) + print("n,m,k,l", C[n,m,k,l]) + print("l,k,n,m", C[l,k,n,m]) + print("n,m,l,k", C[n,m,l,k]) + print('---') + """ # Check symmetries assert abs(Voigt[i,j]-C[m,n,k,l]) < tol, \ - 'Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ + '1 Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ .format(i, j, Voigt[i,j], m, n, k, l, C[m,n,k,l]) assert abs(Voigt[i,j]-C[l,k,m,n]) < tol, \ - 'Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ - .format(i, j, Voigt[i,j], k, l, m, n, C[l,k,m,n]) + '2 Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ + .format(i, j, Voigt[i,j], l, k, m, n, C[l,k,m,n]) assert abs(Voigt[i,j]-C[k,l,n,m]) < tol, \ - 'Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ + '3 Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ .format(i, j, Voigt[i,j], k, l, n, m, C[k,l,n,m]) assert abs(Voigt[i,j]-C[m,n,l,k]) < tol, \ - 'Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ + '4 Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ .format(i, j, Voigt[i,j], m, n, l, k, C[m,n,l,k]) assert abs(Voigt[i,j]-C[n,m,k,l]) < tol, \ - 'Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ + '5 Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ .format(i, j, Voigt[i,j], n, m, k, l, C[n,m,k,l]) assert abs(Voigt[i,j]-C[l,k,n,m]) < tol, \ - 'Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ + '6 Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ .format(i, j, Voigt[i,j], l, k, n, m, C[l,k,n,m]) assert abs(Voigt[i,j]-C[n,m,l,k]) < tol, \ - 'Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ + '7 Voigt[{},{}] = {}, C[{},{},{},{}] = {}' \ .format(i, j, Voigt[i,j], n, m, l, k, C[n,m,l,k]) return Voigt @@ -473,20 +467,28 @@ def measure_triclinic_elastic_constants(a, delta=0.001, optimizer=None, a.set_cell(cell, scale_atoms=True) a.set_positions(r0) - D = np.eye(3) - D[i, j] += 0.5*delta - D[j, i] += 0.5*delta - a.set_cell(np.dot(D, cell.T).T, scale_atoms=True) + e = np.zeros((3, 3)) + e[i, j] += 0.5*delta + e[j, i] += 0.5*delta + + F = np.eye(3) + e + #F = sqrtm(np.eye(3) + 2*e) + a.set_cell(np.dot(F, cell.T).T, scale_atoms=True) if optimizer is not None: optimizer(a, logfile=logfile).run(**kwargs) + #sp = Voigt_6_to_full_3x3_stress(a.get_stress() * volume) sp = Voigt_6_to_full_3x3_stress(a.get_stress()*a.get_volume()) - D = np.eye(3) - D[i, j] -= 0.5*delta - D[j, i] -= 0.5*delta - a.set_cell(np.dot(D, cell.T).T, scale_atoms=True) + e = np.zeros((3, 3)) + e[i, j] -= 0.5*delta + e[j, i] -= 0.5*delta + + F = np.eye(3) + e + #F = sqrtm(np.eye(3) + 2*e) + a.set_cell(np.dot(F, cell.T).T, scale_atoms=True) if optimizer is not None: optimizer(a, logfile=logfile).run(**kwargs) + #sm = Voigt_6_to_full_3x3_stress(a.get_stress() * volume) sm = Voigt_6_to_full_3x3_stress(a.get_stress()*a.get_volume()) C[:,:,i,j] = (sp-sm)/(2*delta*volume) @@ -494,7 +496,7 @@ def measure_triclinic_elastic_constants(a, delta=0.001, optimizer=None, a.set_cell(cell, scale_atoms=True) a.set_positions(r0) - return full_3x3x3x3_to_Voigt_6x6(C) + return C diff --git a/matscipy/fracture_mechanics/clusters.py b/matscipy/fracture_mechanics/clusters.py index e08ef1b5..e2f2d117 100755 --- a/matscipy/fracture_mechanics/clusters.py +++ b/matscipy/fracture_mechanics/clusters.py @@ -19,8 +19,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import print_function - import numpy as np from ase.lattice.cubic import Diamond, FaceCenteredCubic, SimpleCubic, BodyCenteredCubic diff --git a/matscipy/fracture_mechanics/crack.py b/matscipy/fracture_mechanics/crack.py index 2144b0a5..fc008e6f 100755 --- a/matscipy/fracture_mechanics/crack.py +++ b/matscipy/fracture_mechanics/crack.py @@ -19,8 +19,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import print_function - import math import warnings import time @@ -2032,7 +2030,7 @@ def plot_stress_fields(atoms, r_range=None, initial_params=None, fix_params=None clf() for i, (ii, jj), label in zip(range(3), [(0,0), (1,1), (0,1)], - ['\sigma_{xx}', r'\sigma_{yy}', r'\sigma_{xy}']): + [r'\sigma_{xx}', r'\sigma_{yy}', r'\sigma_{xy}']): subplot(3,3,i+1) gca().set_aspect('equal') contourf(X, Y, grid_sigma[...,i]*GPA, contours[i]) diff --git a/matscipy/fracture_mechanics/idealbrittlesolid.py b/matscipy/fracture_mechanics/idealbrittlesolid.py index f60f347e..85148534 100644 --- a/matscipy/fracture_mechanics/idealbrittlesolid.py +++ b/matscipy/fracture_mechanics/idealbrittlesolid.py @@ -1,5 +1,3 @@ -from __future__ import division, print_function - import numpy as np from ase.atoms import Atoms diff --git a/matscipy/hessian_finite_differences.py b/matscipy/hessian_finite_differences.py index a920024a..f77680f8 100644 --- a/matscipy/hessian_finite_differences.py +++ b/matscipy/hessian_finite_differences.py @@ -19,8 +19,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import division - import numpy as np from scipy.sparse import coo_matrix diff --git a/matscipy/io/__init__.py b/matscipy/io/__init__.py index b0665e04..baca9bf5 100755 --- a/matscipy/io/__init__.py +++ b/matscipy/io/__init__.py @@ -1,23 +1,23 @@ -# ====================================================================== -# matscipy - Python materials science tools -# https://github.com/libAtoms/matscipy -# -# Copyright (2014) James Kermode, King's College London -# Lars Pastewka, Karlsruhe Institute of Technology -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# ====================================================================== - -from .metis import save_metis +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014) James Kermode, King's College London +# Lars Pastewka, Karlsruhe Institute of Technology +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== + +from .metis import save_metis from .tbl import savetbl, loadtbl \ No newline at end of file diff --git a/matscipy/io/metis.py b/matscipy/io/metis.py index c209d886..0f1611b1 100755 --- a/matscipy/io/metis.py +++ b/matscipy/io/metis.py @@ -1,53 +1,51 @@ -# ====================================================================== -# matscipy - Python materials science tools -# https://github.com/libAtoms/matscipy -# -# Copyright (2014) James Kermode, King's College London -# Lars Pastewka, Karlsruhe Institute of Technology -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# ====================================================================== - -from __future__ import division, print_function - -def save_metis(fn, a, i, j): - """ - Save neighbour list as the METIS graph file format. - - See here: http://glaros.dtc.umn.edu/gkhome/views/metis - - Parameters - ---------- - fn : str - File name. - a : Atoms - Atoms object. - i, j : array_like - Neighbour list. - """ - f = open(fn, 'w') - - # Output number of vertices and number of edges - print('{} {}'.format(len(a), len(i)//2), file=f) - - s = '' - lasti = i[0] - for _i, _j in zip(i, j): - if _i != lasti: - print(s.strip(), file=f) - s = '' - s += '{} '.format(_j+1) - lasti = _i - print(s.strip(), file=f) - f.close() +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014) James Kermode, King's College London +# Lars Pastewka, Karlsruhe Institute of Technology +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== + +def save_metis(fn, a, i, j): + """ + Save neighbour list as the METIS graph file format. + + See here: http://glaros.dtc.umn.edu/gkhome/views/metis + + Parameters + ---------- + fn : str + File name. + a : Atoms + Atoms object. + i, j : array_like + Neighbour list. + """ + f = open(fn, 'w') + + # Output number of vertices and number of edges + print('{} {}'.format(len(a), len(i)//2), file=f) + + s = '' + lasti = i[0] + for _i, _j in zip(i, j): + if _i != lasti: + print(s.strip(), file=f) + s = '' + s += '{} '.format(_j+1) + lasti = _i + print(s.strip(), file=f) + f.close() diff --git a/matscipy/io/tbl.py b/matscipy/io/tbl.py index 946f9474..6fb463a1 100644 --- a/matscipy/io/tbl.py +++ b/matscipy/io/tbl.py @@ -1,115 +1,115 @@ -# ====================================================================== -# matscipy - Python materials science tools -# https://github.com/libAtoms/matscipy -# -# Copyright (2014) James Kermode, King's College London -# Lars Pastewka, Karlsruhe Institute of Technology -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# ====================================================================== - -import re - -import numpy as np - -### - -def savetbl(fn, **kwargs): - """ - Save tabulated data and write column header strings. - - Example: - savetbl('file.dat', time=time, strain=strain, energy=energy) - - Parameters - ---------- - fn : str - Name of file to write to. - kwargs : dict - Keyword argument pass data and column header names. - """ - sorted_kwargs = sorted(kwargs.items(), key=lambda t: t[0]) - header = '' - for i, (x, y) in enumerate(sorted_kwargs): - header = '{0} {1}:{2}'.format(header, i+1, x) - data = np.transpose([y for x, y in sorted_kwargs]) - np.savetxt(fn, data, header=header) - - -def loadtbl(fn, usecols=None, converters=None, fromfile=False, **kwargs): - """ - Load tabulated data from column header strings. - - Example data file: - # time strain energy - 1.0 0.01 283 - 2.0 0.02 398 - ... - - strain, energy = loadtbl('file.dat', usecols=['strain', 'energy']) - - Parameters - ---------- - fn : str - Name of file to load. - usecols : list of strings - List of column names. - fromfile : bool - Use numpy.fromfile instead of numpy.loadtxt if set to True. Can be - faster in some circumstances. - - Returns - ------- - data : tuple of arrays - Return tuple of array with data for each colume in usecols if - usecols specified. For usecols=None, return dictionary with header - keys and arrays as data entries. - """ - f = open(fn) - line = f.readline() - column_labels = None - while line.startswith('#'): - line = line[1:].strip() - column_labels = [s.strip() for s in re.split('[\s,]+', line)] - line = f.readline() - if column_labels is None: - f.close() - raise RuntimeError("No header found in file '{}'".format(fn)) - - sep_i = [x.find(':') for x in column_labels] - column_labels = [s[i+1:] if i >= 0 else s for s, i - in zip(column_labels, sep_i)] - - if fromfile: - data = np.fromfile(f, sep=' ') - f.close() - data.shape = (-1, len(column_labels)) - if usecols is None: - return dict((s, d) for s, d in zip(column_labels, data.T)) - else: - return [data[:, column_labels.index(s)] for s in usecols] - else: - f.close() - converters_i = None - if converters is not None: - converters_i = {column_labels.index(s): c for s, c - in converters.items()} - if usecols is None: - data = np.loadtxt(fn, converters=converters_i, unpack=True, - **kwargs) - return dict((s, d) for s, d in zip(column_labels, data)) - else: - column_i = [column_labels.index(s) for s in usecols] - return np.loadtxt(fn, usecols=column_i, converters=converters_i, - unpack=True, **kwargs) +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014) James Kermode, King's College London +# Lars Pastewka, Karlsruhe Institute of Technology +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== + +import re + +import numpy as np + +### + +def savetbl(fn, **kwargs): + """ + Save tabulated data and write column header strings. + + Example: + savetbl('file.dat', time=time, strain=strain, energy=energy) + + Parameters + ---------- + fn : str + Name of file to write to. + kwargs : dict + Keyword argument pass data and column header names. + """ + sorted_kwargs = sorted(kwargs.items(), key=lambda t: t[0]) + header = '' + for i, (x, y) in enumerate(sorted_kwargs): + header = '{0} {1}:{2}'.format(header, i+1, x) + data = np.transpose([y for x, y in sorted_kwargs]) + np.savetxt(fn, data, header=header) + + +def loadtbl(fn, usecols=None, converters=None, fromfile=False, **kwargs): + """ + Load tabulated data from column header strings. + + Example data file: + # time strain energy + 1.0 0.01 283 + 2.0 0.02 398 + ... + + strain, energy = loadtbl('file.dat', usecols=['strain', 'energy']) + + Parameters + ---------- + fn : str + Name of file to load. + usecols : list of strings + List of column names. + fromfile : bool + Use numpy.fromfile instead of numpy.loadtxt if set to True. Can be + faster in some circumstances. + + Returns + ------- + data : tuple of arrays + Return tuple of array with data for each colume in usecols if + usecols specified. For usecols=None, return dictionary with header + keys and arrays as data entries. + """ + f = open(fn) + line = f.readline() + column_labels = None + while line.startswith('#'): + line = line[1:].strip() + column_labels = [s.strip() for s in re.split('[\s,]+', line)] + line = f.readline() + if column_labels is None: + f.close() + raise RuntimeError("No header found in file '{}'".format(fn)) + + sep_i = [x.find(':') for x in column_labels] + column_labels = [s[i+1:] if i >= 0 else s for s, i + in zip(column_labels, sep_i)] + + if fromfile: + data = np.fromfile(f, sep=' ') + f.close() + data.shape = (-1, len(column_labels)) + if usecols is None: + return dict((s, d) for s, d in zip(column_labels, data.T)) + else: + return [data[:, column_labels.index(s)] for s in usecols] + else: + f.close() + converters_i = None + if converters is not None: + converters_i = {column_labels.index(s): c for s, c + in converters.items()} + if usecols is None: + data = np.loadtxt(fn, converters=converters_i, unpack=True, + **kwargs) + return dict((s, d) for s, d in zip(column_labels, data)) + else: + column_i = [column_labels.index(s) for s in usecols] + return np.loadtxt(fn, usecols=column_i, converters=converters_i, + unpack=True, **kwargs) diff --git a/matscipy/logger.py b/matscipy/logger.py index 1c684650..e2b20d77 100644 --- a/matscipy/logger.py +++ b/matscipy/logger.py @@ -23,8 +23,6 @@ Log status to screen. """ -from __future__ import print_function - import os import sys diff --git a/matscipy/neighbours.py b/matscipy/neighbours.py index 1e140fd5..f1b86fa9 100755 --- a/matscipy/neighbours.py +++ b/matscipy/neighbours.py @@ -246,8 +246,7 @@ def neighbour_list(quantities, atoms=None, cutoff=None, positions=None, _cutoff, numbers) -def triplet_list(first_neighbours, abs_dr_p=None, cutoff=None, i_p=None, - j_p=None): +def triplet_list(first_neighbours, abs_dr_p=None, cutoff=None, i_p=None, j_p=None): """ Compute a triplet list for an atomic configuration. The triple list is a mask that can be applied to the corresponding neighbour list to mask @@ -283,8 +282,7 @@ def triplet_list(first_neighbours, abs_dr_p=None, cutoff=None, i_p=None, """ if not (abs_dr_p is None or cutoff is None): - res = _matscipy.triplet_list(first_neighbours, abs_dr_p, - cutoff) + res = _matscipy.triplet_list(first_neighbours, abs_dr_p, cutoff) else: res = _matscipy.triplet_list(first_neighbours) # TODO: should be wrapped in c and be independet of i_n diff --git a/matscipy/numpy_tricks.py b/matscipy/numpy_tricks.py new file mode 100644 index 00000000..0eca0bae --- /dev/null +++ b/matscipy/numpy_tricks.py @@ -0,0 +1,68 @@ +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014-2021) James Kermode, King's College London +# Lars Pastewka, University of Freiburg +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== + +import itertools + +import numpy as np + + +def mabincount(x, weights, minlength, axis=0): + """ + Multi-axis bin count. Executes a bin count online a long a specific axis. + (`numpy.bincount` only works on flattened arrays.) + + Parameters + ---------- + x : array_like + Array containing bin indices. + weights : array_like + Weights to be binned, dimension `axis` must have same size as x. + minlength : int + A minimum number of bins for the output array. + axis : int, optional + Axis along which the bin counting is performed. (Default: 0) + + Returns + ------- + out : np.ndarray + Array containing the counted data. Array has same dimensions as + weights, with the exception of dimension `axis` that has is of at least + `minlength` length. + """ + + # Construct shapes of result array and iterator + result_shape = list(weights.shape) + result_shape[axis] = minlength + iter_shape = list(weights.shape) + del iter_shape[axis] + + # Initialize result array to zero + result = np.zeros(result_shape, dtype=weights.dtype) + + # Loop over all trailing dimensions and perform bin count + for c in itertools.product(*(range(s) for s in iter_shape)): + axis_slice = list(c) + axis_slice.insert(axis, slice(None)) + axis_slice = tuple(axis_slice) + result[axis_slice] = np.bincount(x, weights=weights[axis_slice], minlength=minlength) + + # Return results + return result diff --git a/matscipy/pressurecoupling.py b/matscipy/pressurecoupling.py index 55a385da..fe1b01db 100644 --- a/matscipy/pressurecoupling.py +++ b/matscipy/pressurecoupling.py @@ -30,12 +30,6 @@ """ -from __future__ import ( - division, - absolute_import, - print_function, - unicode_literals -) import logging import numpy as np from ase.units import kB, fs, GPa diff --git a/matscipy/spatial_correlation_function.py b/matscipy/spatial_correlation_function.py index e736569b..ae02e721 100644 --- a/matscipy/spatial_correlation_function.py +++ b/matscipy/spatial_correlation_function.py @@ -39,8 +39,6 @@ b: on: True ''' -from __future__ import division - import numpy as np from math import floor, ceil from matscipy.neighbours import neighbour_list diff --git a/matscipy/tool/__init__.py b/matscipy/tool/__init__.py index 04aa652a..fd7074b6 100644 --- a/matscipy/tool/__init__.py +++ b/matscipy/tool/__init__.py @@ -1,23 +1,23 @@ -# ====================================================================== -# matscipy - Python materials science tools -# https://github.com/libAtoms/matscipy -# -# Copyright (2014) James Kermode, King's College London -# Lars Pastewka, Karlsruhe Institute of Technology -# -# This program is free software: you can redistribute it and/or modify -# it under the terms of the GNU General Public License as published by -# the Free Software Foundation, either version 2 of the License, or -# (at your option) any later version. -# -# This program is distributed in the hope that it will be useful, -# but WITHOUT ANY WARRANTY; without even the implied warranty of -# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the -# GNU General Public License for more details. -# -# You should have received a copy of the GNU General Public License -# along with this program. If not, see . -# ====================================================================== - -# Generic stuff may go here. - +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014) James Kermode, King's College London +# Lars Pastewka, Karlsruhe Institute of Technology +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== + +# Generic stuff may go here. + diff --git a/matscipy/tool/plot.py b/matscipy/tool/plot.py index de954baa..cb5633c9 100644 --- a/matscipy/tool/plot.py +++ b/matscipy/tool/plot.py @@ -30,8 +30,6 @@ Adrien Gola // 4.11.2015 """ -from __future__ import print_function - import numpy as np import matplotlib matplotlib.rcParams['backend'] = "Qt4Agg" diff --git a/scripts/diffusion/rms.py b/scripts/diffusion/rms.py index d6cd825f..6c852396 100644 --- a/scripts/diffusion/rms.py +++ b/scripts/diffusion/rms.py @@ -1,7 +1,5 @@ #! /usr/bin/env python -from __future__ import print_function - import sys import numpy as np diff --git a/scripts/fracture_mechanics/energy_barrier.py b/scripts/fracture_mechanics/energy_barrier.py index 1e0800b6..3ef526bf 100755 --- a/scripts/fracture_mechanics/energy_barrier.py +++ b/scripts/fracture_mechanics/energy_barrier.py @@ -26,7 +26,6 @@ # Code imports the file 'params.py' from current working directory. params.py # contains simulation parameters. Some parameters can be omitted, see below. -from __future__ import division from math import sqrt import os diff --git a/scripts/fracture_mechanics/neb_crack_tip.py b/scripts/fracture_mechanics/neb_crack_tip.py index 6fdf7d82..d654eb0b 100755 --- a/scripts/fracture_mechanics/neb_crack_tip.py +++ b/scripts/fracture_mechanics/neb_crack_tip.py @@ -26,8 +26,6 @@ # Code imports the file 'params.py' from current working directory. params.py # contains simulation parameters. Some parameters can be omitted, see below. -from __future__ import print_function - import os import sys diff --git a/scripts/fracture_mechanics/setup_crack.py b/scripts/fracture_mechanics/setup_crack.py index d75e8ec5..a1363fba 100755 --- a/scripts/fracture_mechanics/setup_crack.py +++ b/scripts/fracture_mechanics/setup_crack.py @@ -1,156 +1,156 @@ -import numpy as np - -import ase.optimize -from ase.units import GPa - -import matscipy.fracture_mechanics.crack as crack -from matscipy import has_parameter, parameter -from matscipy.elasticity import fit_elastic_constants -from matscipy.hydrogenate import hydrogenate -from matscipy.logger import screen -from matscipy.neighbours import neighbour_list - -### - -def setup_crack(logger=screen): - calc = parameter('calc') - - cryst = parameter('cryst').copy() - cryst.set_pbc(True) - - # Double check elastic constants. We're just assuming this is really a periodic - # system. (True if it comes out of the cluster routines.) - - compute_elastic_constants = parameter('compute_elastic_constants', False) - elastic_fmax = parameter('elastic_fmax', 0.01) - elastic_symmetry = parameter('elastic_symmetry', 'triclinic') - elastic_optimizer = parameter('elastic_optimizer', ase.optimize.FIRE) - - if compute_elastic_constants: - cryst.set_calculator(calc) - log_file = open('elastic_constants.log', 'w') - C, C_err = fit_elastic_constants(cryst, verbose=False, - symmetry=elastic_symmetry, - optimizer=elastic_optimizer, - logfile=log_file, - fmax=elastic_fmax) - log_file.close() - logger.pr('Measured elastic constants (in GPa):') - logger.pr(np.round(C*10/GPa)/10) - - crk = crack.CubicCrystalCrack(parameter('crack_surface'), - parameter('crack_front'), - Crot=C/GPa) - else: - if has_parameter('C'): - crk = crack.CubicCrystalCrack(parameter('crack_surface'), - parameter('crack_front'), - C=parameter('C')) - else: - crk = crack.CubicCrystalCrack(parameter('crack_surface'), - parameter('crack_front'), - parameter('C11'), parameter('C12'), - parameter('C44')) - - - logger.pr('Elastic constants used for boundary condition (in GPa):') - logger.pr(np.round(crk.C*10)/10) - - # Get Griffith's k1. - k1g = crk.k1g(parameter('surface_energy')) - logger.pr('Griffith k1 = %f' % k1g) - - # Apply initial strain field. - tip_x = parameter('tip_x', cryst.cell.diagonal()[0]/2) - tip_y = parameter('tip_y', cryst.cell.diagonal()[1]/2) - - bondlength = parameter('bondlength', 2.7) - bulk_nn = parameter('bulk_nn', 4) - - a = cryst.copy() - a.set_pbc([False, False, True]) - - hydrogenate_flag = parameter('hydrogenate', False) - hydrogenate_crack_face_flag = parameter('hydrogenate_crack_face', True) - - if hydrogenate_flag and not hydrogenate_crack_face_flag: - # Get surface atoms of cluster with crack - a = hydrogenate(cryst, bondlength, parameter('XH_bondlength'), b=a) - g = a.get_array('groups') - g[a.numbers==1] = -1 - a.set_array('groups', g) - cryst = a.copy() - - k1 = parameter('k1') - try: - k1 = k1[0] - except: - pass - ux, uy = crk.displacements(cryst.positions[:,0], cryst.positions[:,1], - tip_x, tip_y, k1*k1g) - a.positions[:len(cryst),0] += ux - a.positions[:len(cryst),1] += uy - - # Center notched configuration in simulation cell and ensure enough vacuum. - oldr = a[0].position.copy() - vacuum = parameter('vacuum') - a.center(vacuum=vacuum, axis=0) - a.center(vacuum=vacuum, axis=1) - tip_x += a[0].x - oldr[0] - tip_y += a[0].y - oldr[1] - - # Choose which bond to break. - bond1, bond2 = \ - parameter('bond', crack.find_tip_coordination(a, bondlength=bondlength, bulk_nn=bulk_nn)) - - if parameter('center_crack_tip_on_bond', False): - tip_x, tip_y, dummy = (a.positions[bond1]+a.positions[bond2])/2 - - # Hydrogenate? - coord = np.bincount(neighbour_list('i', a, bondlength), minlength=len(a)) - a.set_array('coord', coord) - - if parameter('optimize_full_crack_face', False): - g = a.get_array('groups') - gcryst = cryst.get_array('groups') - coord = a.get_array('coord') - g[coord!=4] = -1 - gcryst[coord!=4] = -1 - a.set_array('groups', g) - cryst.set_array('groups', gcryst) - - if hydrogenate_flag and hydrogenate_crack_face_flag: - # Get surface atoms of cluster with crack - exclude = np.logical_and(a.get_array('groups')==1, coord!=4) - a.set_array('exclude', exclude) - a = hydrogenate(cryst, bondlength, parameter('XH_bondlength'), b=a, - exclude=exclude) - g = a.get_array('groups') - g[a.numbers==1] = -1 - a.set_array('groups', g) - basename = parameter('basename', 'energy_barrier') - ase.io.write('{0}_hydrogenated.xyz'.format(basename), a, - format='extxyz') - - # Move reference crystal by same amount - cryst.set_cell(a.cell) - cryst.set_pbc([False, False, True]) - cryst.translate(a[0].position - oldr) - - # Groups mark the fixed region and the region use for fitting the crack tip. - g = a.get_array('groups') - gcryst = cryst.get_array('groups') - - logger.pr('Opening bond {0}--{1}, initial bond length {2}'. - format(bond1, bond2, a.get_distance(bond1, bond2, mic=True))) - - # centre vertically on the opening bond - if parameter('center_cell_on_bond', True): - a.translate([0., a.cell[1,1]/2.0 - - (a.positions[bond1, 1] + - a.positions[bond2, 1])/2.0, 0.]) - - a.info['bond1'] = bond1 - a.info['bond2'] = bond2 - - return a, cryst, crk, k1g, tip_x, tip_y, bond1, bond2, g==0, gcryst==0, g==1 +import numpy as np + +import ase.optimize +from ase.units import GPa + +import matscipy.fracture_mechanics.crack as crack +from matscipy import has_parameter, parameter +from matscipy.elasticity import fit_elastic_constants +from matscipy.hydrogenate import hydrogenate +from matscipy.logger import screen +from matscipy.neighbours import neighbour_list + +### + +def setup_crack(logger=screen): + calc = parameter('calc') + + cryst = parameter('cryst').copy() + cryst.set_pbc(True) + + # Double check elastic constants. We're just assuming this is really a periodic + # system. (True if it comes out of the cluster routines.) + + compute_elastic_constants = parameter('compute_elastic_constants', False) + elastic_fmax = parameter('elastic_fmax', 0.01) + elastic_symmetry = parameter('elastic_symmetry', 'triclinic') + elastic_optimizer = parameter('elastic_optimizer', ase.optimize.FIRE) + + if compute_elastic_constants: + cryst.set_calculator(calc) + log_file = open('elastic_constants.log', 'w') + C, C_err = fit_elastic_constants(cryst, verbose=False, + symmetry=elastic_symmetry, + optimizer=elastic_optimizer, + logfile=log_file, + fmax=elastic_fmax) + log_file.close() + logger.pr('Measured elastic constants (in GPa):') + logger.pr(np.round(C*10/GPa)/10) + + crk = crack.CubicCrystalCrack(parameter('crack_surface'), + parameter('crack_front'), + Crot=C/GPa) + else: + if has_parameter('C'): + crk = crack.CubicCrystalCrack(parameter('crack_surface'), + parameter('crack_front'), + C=parameter('C')) + else: + crk = crack.CubicCrystalCrack(parameter('crack_surface'), + parameter('crack_front'), + parameter('C11'), parameter('C12'), + parameter('C44')) + + + logger.pr('Elastic constants used for boundary condition (in GPa):') + logger.pr(np.round(crk.C*10)/10) + + # Get Griffith's k1. + k1g = crk.k1g(parameter('surface_energy')) + logger.pr('Griffith k1 = %f' % k1g) + + # Apply initial strain field. + tip_x = parameter('tip_x', cryst.cell.diagonal()[0]/2) + tip_y = parameter('tip_y', cryst.cell.diagonal()[1]/2) + + bondlength = parameter('bondlength', 2.7) + bulk_nn = parameter('bulk_nn', 4) + + a = cryst.copy() + a.set_pbc([False, False, True]) + + hydrogenate_flag = parameter('hydrogenate', False) + hydrogenate_crack_face_flag = parameter('hydrogenate_crack_face', True) + + if hydrogenate_flag and not hydrogenate_crack_face_flag: + # Get surface atoms of cluster with crack + a = hydrogenate(cryst, bondlength, parameter('XH_bondlength'), b=a) + g = a.get_array('groups') + g[a.numbers==1] = -1 + a.set_array('groups', g) + cryst = a.copy() + + k1 = parameter('k1') + try: + k1 = k1[0] + except: + pass + ux, uy = crk.displacements(cryst.positions[:,0], cryst.positions[:,1], + tip_x, tip_y, k1*k1g) + a.positions[:len(cryst),0] += ux + a.positions[:len(cryst),1] += uy + + # Center notched configuration in simulation cell and ensure enough vacuum. + oldr = a[0].position.copy() + vacuum = parameter('vacuum') + a.center(vacuum=vacuum, axis=0) + a.center(vacuum=vacuum, axis=1) + tip_x += a[0].x - oldr[0] + tip_y += a[0].y - oldr[1] + + # Choose which bond to break. + bond1, bond2 = \ + parameter('bond', crack.find_tip_coordination(a, bondlength=bondlength, bulk_nn=bulk_nn)) + + if parameter('center_crack_tip_on_bond', False): + tip_x, tip_y, dummy = (a.positions[bond1]+a.positions[bond2])/2 + + # Hydrogenate? + coord = np.bincount(neighbour_list('i', a, bondlength), minlength=len(a)) + a.set_array('coord', coord) + + if parameter('optimize_full_crack_face', False): + g = a.get_array('groups') + gcryst = cryst.get_array('groups') + coord = a.get_array('coord') + g[coord!=4] = -1 + gcryst[coord!=4] = -1 + a.set_array('groups', g) + cryst.set_array('groups', gcryst) + + if hydrogenate_flag and hydrogenate_crack_face_flag: + # Get surface atoms of cluster with crack + exclude = np.logical_and(a.get_array('groups')==1, coord!=4) + a.set_array('exclude', exclude) + a = hydrogenate(cryst, bondlength, parameter('XH_bondlength'), b=a, + exclude=exclude) + g = a.get_array('groups') + g[a.numbers==1] = -1 + a.set_array('groups', g) + basename = parameter('basename', 'energy_barrier') + ase.io.write('{0}_hydrogenated.xyz'.format(basename), a, + format='extxyz') + + # Move reference crystal by same amount + cryst.set_cell(a.cell) + cryst.set_pbc([False, False, True]) + cryst.translate(a[0].position - oldr) + + # Groups mark the fixed region and the region use for fitting the crack tip. + g = a.get_array('groups') + gcryst = cryst.get_array('groups') + + logger.pr('Opening bond {0}--{1}, initial bond length {2}'. + format(bond1, bond2, a.get_distance(bond1, bond2, mic=True))) + + # centre vertically on the opening bond + if parameter('center_cell_on_bond', True): + a.translate([0., a.cell[1,1]/2.0 - + (a.positions[bond1, 1] + + a.positions[bond2, 1])/2.0, 0.]) + + a.info['bond1'] = bond1 + a.info['bond2'] = bond2 + + return a, cryst, crk, k1g, tip_x, tip_y, bond1, bond2, g==0, gcryst==0, g==1 diff --git a/scripts/glasses/quench.py b/scripts/glasses/quench.py index 06e73bc9..68947d6b 100755 --- a/scripts/glasses/quench.py +++ b/scripts/glasses/quench.py @@ -1,152 +1,150 @@ -#! /usr/bin/env python - -from __future__ import print_function - -import os -import signal -import sys - -import numpy as np - -import ase -from ase.atoms import string2symbols -from ase.io import read, write -from ase.io.trajectory import Trajectory -from ase.optimize import FIRE -from ase.md import Langevin -from ase.units import mol, fs, kB - -from matscipy import parameter - -### - -def handle_sigusr2(signum, frame): - # Just shutdown and hope that there is no current write operation - print("Received SIGUSR2. Terminating...") - sys.exit(0) -signal.signal(signal.SIGUSR2, handle_sigusr2) - -### - -def random_solid(els, density, sx=None, sy=None): - if isinstance(els, str): - syms = string2symbols(els) - else: - syms = "" - for sym, n in els: - syms += n*sym - r = np.random.rand(len(syms), 3) - a = ase.Atoms(syms, positions=r, cell=[1,1,1], pbc=True) - - mass = np.sum(a.get_masses()) - if sx is not None and sy is not None: - sz = ( 1e24*mass/(density*mol) )/(sx*sy) - a.set_cell([sx,sy,sz], scale_atoms=True) - else: - a0 = ( 1e24*mass/(density*mol) )**(1./3) - a.set_cell([a0,a0,a0], scale_atoms=True) - a.set_initial_charges([0]*len(a)) - - return a - -### - -# For coordination counting -cutoff = 1.85 - -els = parameter('stoichiometry') -densities = parameter('densities') - -T1 = parameter('T1', 5000*kB) -T2 = parameter('T2', 300*kB) -dt1 = parameter('dt1', 0.1*fs) -dt2 = parameter('dt2', 0.1*fs) -tau1 = parameter('tau1', 5000*fs) -tau2 = parameter('tau2', 500*fs) -dtdump = parameter('dtdump', 100*fs) -teq = parameter('teq', 50e3*fs) -tqu = parameter('tqu', 20e3*fs) -nsteps_relax = parameter('nsteps_relax', 10000) - -### - -quick_calc = parameter('quick_calc') -calc = parameter('calc') - -### - -for _density in densities: - try: - density, sx, sy = _density - except: - density = _density - sx = sy = None - print('density =', density) - - initial_fn = 'density_%2.1f-initial.traj' % density - - liquid_fn = 'density_%2.1f-liquid.traj' % density - liquid_final_fn = 'density_%2.1f-liquid.final.traj' % density - - quench_fn = 'density_%2.1f-quench.traj' % density - quench_final_fn = 'density_%2.1f-quench.final.traj' % density - - print('=== LIQUID ===') - - if not os.path.exists(liquid_final_fn): - if not os.path.exists(liquid_fn): - print('... creating new solid ...') - a = random_solid(els, density, sx=sx, sy=sy) - n = a.get_atomic_numbers().copy() - - # Relax with the quick potential - a.set_atomic_numbers([6]*len(a)) - a.set_calculator(quick_calc) - FIRE(a, downhill_check=True).run(fmax=1.0, steps=nsteps_relax) - a.set_atomic_numbers(n) - write(initial_fn, a) - else: - print('... reading %s ...' % liquid_fn) - a = read(liquid_fn) - - # Thermalize with the slow (but correct) potential - a.set_calculator(calc) - traj = Trajectory(liquid_fn, 'a', a) - dyn = Langevin(a, dt1, T1, 1.0/tau1, - logfile='-', loginterval=int(dtdump/dt1)) - dyn.attach(traj.write, interval=int(dtdump/dt1)) # every 100 fs - nsteps = int(teq/dt1)-len(traj)*int(dtdump/dt1) - print('Need to run for further {} steps to reach total of {} steps.'.format(nsteps, int(teq/dt1))) - if nsteps <= 0: - nsteps = 1 - dyn.run(nsteps) - traj.close() - - # Write snapshot - write(liquid_final_fn, a) - else: - print('... reading %s ...' % liquid_final_fn) - a = read(liquid_final_fn) - a.set_calculator(calc) - - print('=== QUENCH ===') - - if not os.path.exists(quench_final_fn): - if os.path.exists(quench_fn): - print('... reading %s ...' % quench_fn) - a = read(quench_fn) - a.set_calculator(calc) - - # 10ps Langevin quench to 300K - traj = Trajectory(quench_fn, 'a', a) - dyn = Langevin(a, dt2, T2, 1.0/tau2, - logfile='-', loginterval=200) - dyn.attach(traj.write, interval=int(dtdump/dt2)) # every 100 fs - nsteps = int(tqu/dt2)-len(traj)*int(dtdump/dt2) - print('Need to run for further {} steps to reach total of {} steps.'.format(nsteps, int(teq/dt1))) - dyn.run(nsteps) - - # Write snapshot - write(quench_final_fn, a) - - open('DONE_%2.1f' % density, 'w') +#! /usr/bin/env python + +import os +import signal +import sys + +import numpy as np + +import ase +from ase.atoms import string2symbols +from ase.io import read, write +from ase.io.trajectory import Trajectory +from ase.optimize import FIRE +from ase.md import Langevin +from ase.units import mol, fs, kB + +from matscipy import parameter + +### + +def handle_sigusr2(signum, frame): + # Just shutdown and hope that there is no current write operation + print("Received SIGUSR2. Terminating...") + sys.exit(0) +signal.signal(signal.SIGUSR2, handle_sigusr2) + +### + +def random_solid(els, density, sx=None, sy=None): + if isinstance(els, str): + syms = string2symbols(els) + else: + syms = "" + for sym, n in els: + syms += n*sym + r = np.random.rand(len(syms), 3) + a = ase.Atoms(syms, positions=r, cell=[1,1,1], pbc=True) + + mass = np.sum(a.get_masses()) + if sx is not None and sy is not None: + sz = ( 1e24*mass/(density*mol) )/(sx*sy) + a.set_cell([sx,sy,sz], scale_atoms=True) + else: + a0 = ( 1e24*mass/(density*mol) )**(1./3) + a.set_cell([a0,a0,a0], scale_atoms=True) + a.set_initial_charges([0]*len(a)) + + return a + +### + +# For coordination counting +cutoff = 1.85 + +els = parameter('stoichiometry') +densities = parameter('densities') + +T1 = parameter('T1', 5000*kB) +T2 = parameter('T2', 300*kB) +dt1 = parameter('dt1', 0.1*fs) +dt2 = parameter('dt2', 0.1*fs) +tau1 = parameter('tau1', 5000*fs) +tau2 = parameter('tau2', 500*fs) +dtdump = parameter('dtdump', 100*fs) +teq = parameter('teq', 50e3*fs) +tqu = parameter('tqu', 20e3*fs) +nsteps_relax = parameter('nsteps_relax', 10000) + +### + +quick_calc = parameter('quick_calc') +calc = parameter('calc') + +### + +for _density in densities: + try: + density, sx, sy = _density + except: + density = _density + sx = sy = None + print('density =', density) + + initial_fn = 'density_%2.1f-initial.traj' % density + + liquid_fn = 'density_%2.1f-liquid.traj' % density + liquid_final_fn = 'density_%2.1f-liquid.final.traj' % density + + quench_fn = 'density_%2.1f-quench.traj' % density + quench_final_fn = 'density_%2.1f-quench.final.traj' % density + + print('=== LIQUID ===') + + if not os.path.exists(liquid_final_fn): + if not os.path.exists(liquid_fn): + print('... creating new solid ...') + a = random_solid(els, density, sx=sx, sy=sy) + n = a.get_atomic_numbers().copy() + + # Relax with the quick potential + a.set_atomic_numbers([6]*len(a)) + a.set_calculator(quick_calc) + FIRE(a, downhill_check=True).run(fmax=1.0, steps=nsteps_relax) + a.set_atomic_numbers(n) + write(initial_fn, a) + else: + print('... reading %s ...' % liquid_fn) + a = read(liquid_fn) + + # Thermalize with the slow (but correct) potential + a.set_calculator(calc) + traj = Trajectory(liquid_fn, 'a', a) + dyn = Langevin(a, dt1, T1, 1.0/tau1, + logfile='-', loginterval=int(dtdump/dt1)) + dyn.attach(traj.write, interval=int(dtdump/dt1)) # every 100 fs + nsteps = int(teq/dt1)-len(traj)*int(dtdump/dt1) + print('Need to run for further {} steps to reach total of {} steps.'.format(nsteps, int(teq/dt1))) + if nsteps <= 0: + nsteps = 1 + dyn.run(nsteps) + traj.close() + + # Write snapshot + write(liquid_final_fn, a) + else: + print('... reading %s ...' % liquid_final_fn) + a = read(liquid_final_fn) + a.set_calculator(calc) + + print('=== QUENCH ===') + + if not os.path.exists(quench_final_fn): + if os.path.exists(quench_fn): + print('... reading %s ...' % quench_fn) + a = read(quench_fn) + a.set_calculator(calc) + + # 10ps Langevin quench to 300K + traj = Trajectory(quench_fn, 'a', a) + dyn = Langevin(a, dt2, T2, 1.0/tau2, + logfile='-', loginterval=200) + dyn.attach(traj.write, interval=int(dtdump/dt2)) # every 100 fs + nsteps = int(tqu/dt2)-len(traj)*int(dtdump/dt2) + print('Need to run for further {} steps to reach total of {} steps.'.format(nsteps, int(teq/dt1))) + dyn.run(nsteps) + + # Write snapshot + write(quench_final_fn, a) + + open('DONE_%2.1f' % density, 'w') diff --git a/setup.py b/setup.py index d931a1c8..d36ff1cc 100755 --- a/setup.py +++ b/setup.py @@ -267,8 +267,8 @@ def build_extension(self, ext): 'matscipy.calculators.mcfm.mcfm_parallel', 'matscipy.calculators.mcfm.neighbour_list_mcfm', 'matscipy.calculators.mcfm.qm_cluster_tools', - 'matscipy.calculators.bop_sw', - 'matscipy.calculators.bop_sw.explicit_forms', + 'matscipy.calculators.manybody', + 'matscipy.calculators.manybody.explicit_forms', 'matscipy.cli.electrochemistry', ], scripts=scripts, diff --git a/tests/Au-Grochola-JCP05.eam.alloy b/tests/Au-Grochola-JCP05.eam.alloy index 296785e2..b95f1af7 100755 --- a/tests/Au-Grochola-JCP05.eam.alloy +++ b/tests/Au-Grochola-JCP05.eam.alloy @@ -1,30006 +1,30006 @@ - Au EAM from J. Chem. Phys. 123, 204719 (2005) in the LAMMPS setfl format - Conversion by C. A. Becker from G. 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Chem. Phys. 123, 204719 (2005) in the LAMMPS setfl format + Conversion by C. A. Becker from G. Grochola files. + 15 Dec. 2010. http://www.ctcms.nist.gov/potentials + 1 Au +10000 0.1972265208594014E-03 10000 0.5500000000000000E-03 0.5500000000000000E+01 + 79 0.1969670000E+03 0.4080000000E+01 fcc + 0.0000000000E+0000 + -6.9074250413E-0004 + -1.3813446126E-0003 + -2.0718066554E-0003 + -2.7621289625E-0003 + -3.4523118639E-0003 + -4.1423556895E-0003 + -4.8322607694E-0003 + -5.5220274335E-0003 + -6.2116560117E-0003 + -6.9011468342E-0003 + -7.5905002308E-0003 + -8.2797165315E-0003 + -8.9687960663E-0003 + -9.6577391652E-0003 + -1.0346546158E-0002 + -1.1035217375E-0002 + -1.1723753146E-0002 + -1.2412153801E-0002 + -1.3100419670E-0002 + -1.3788551083E-0002 + -1.4476548370E-0002 + -1.5164411860E-0002 + -1.5852141885E-0002 + -1.6539738773E-0002 + -1.7227202855E-0002 + -1.7914534462E-0002 + -1.8601733921E-0002 + -1.9288801565E-0002 + -1.9975737722E-0002 + -2.0662542723E-0002 + -2.1349216898E-0002 + -2.2035760576E-0002 + -2.2722174088E-0002 + -2.3408457764E-0002 + -2.4094611933E-0002 + 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3.333298278927266 -H 1.177751017689168 3.847936702846944 1.300662470936238 diff --git a/tests/aSi_N64.xyz b/tests/aSi_N64.xyz new file mode 100644 index 00000000..fb7cc2dd --- /dev/null +++ b/tests/aSi_N64.xyz @@ -0,0 +1,66 @@ +64 +Lattice="10.627868696752156 0.0 0.0 0.0 10.627868696752156 0.0 0.0 0.0 10.627868696752156" Properties=species:S:1:pos:R:3:masses:R:1:momenta:R:3:mass:R:1:c_energy:R:1:forces:R:3 time=0.214 pbc="T T T" +Si 8.98308849 1.44456506 7.25680685 1.00800000 -0.00000002 0.00000006 0.00000007 28.08550072 -4.09835386 0.00000000 0.00000000 0.00000000 +Si 10.61276054 4.96242094 3.37603188 1.00800000 -0.00000002 0.00000002 -0.00000000 28.08550072 -4.07358503 -0.00000000 -0.00000000 0.00000000 +Si 8.37847710 5.16624689 1.18372965 1.00800000 -0.00000003 -0.00000001 0.00000004 28.08550072 -3.96435666 -0.00000000 -0.00000000 0.00000000 +Si 5.45380116 0.90724051 7.98800945 1.00800000 0.00000000 0.00000000 -0.00000002 28.08550072 -4.24195385 0.00000000 0.00000000 0.00000000 +Si 3.12697959 0.23588261 7.18032598 1.00800000 -0.00000005 0.00000003 -0.00000001 28.08550072 -4.27223110 -0.00000000 0.00000000 -0.00000000 +Si 10.33681583 4.44891310 7.67994213 1.00800000 0.00000018 -0.00000003 -0.00000004 28.08550072 -4.42281246 0.00000000 -0.00000000 -0.00000000 +Si 2.58790708 0.79545224 9.49766922 1.00800000 -0.00000008 0.00000007 -0.00000005 28.08550072 -4.02871323 -0.00000000 0.00000000 -0.00000000 +Si 8.92566681 8.20373821 3.21923566 1.00800000 -0.00000001 -0.00000002 -0.00000004 28.08550072 -3.73809958 -0.00000000 -0.00000000 -0.00000000 +Si 10.59962177 7.50557232 5.12347889 1.00800000 0.00000001 -0.00000001 0.00000001 28.08550072 -4.61029816 -0.00000000 -0.00000000 0.00000000 +Si 4.71185064 7.91468954 5.95023584 1.00800000 -0.00000000 0.00000006 -0.00000001 28.08550072 -3.85353041 -0.00000000 0.00000000 0.00000000 +Si 3.85815740 2.05950427 0.46169540 1.00800000 -0.00000002 -0.00000002 0.00000000 28.08550072 -4.35645199 -0.00000000 -0.00000000 0.00000000 +Si 0.55738455 7.79178333 9.03925991 1.00800000 0.00000000 -0.00000010 0.00000001 28.08550072 -4.23231506 -0.00000000 -0.00000000 0.00000000 +Si 4.40976906 8.99492359 8.05004883 1.00800000 -0.00000000 0.00000006 -0.00000001 28.08550072 -3.89023209 -0.00000000 0.00000000 0.00000000 +Si 0.79964805 1.63683379 2.87197089 1.00800000 -0.00000001 -0.00000002 0.00000001 28.08550072 -4.32455969 -0.00000000 -0.00000000 0.00000000 +Si 8.45509529 10.72061729 2.89860082 1.00800000 -0.00000002 0.00000000 -0.00000003 28.08550072 -4.56394815 -0.00000000 0.00000000 0.00000000 +Si 3.09672761 1.97365952 2.67522073 1.00800000 -0.00000001 -0.00000003 0.00000001 28.08550072 -4.21488857 -0.00000000 -0.00000000 0.00000000 +Si 5.61542940 3.25317335 8.27023125 1.00800000 0.00000004 -0.00000002 0.00000004 28.08550072 -4.14996099 0.00000000 0.00000000 0.00000000 +Si 1.23514974 3.12188244 8.92878437 1.00800000 0.00000012 -0.00000002 0.00000004 28.08550072 -4.06079388 0.00000000 -0.00000000 0.00000000 +Si 4.60325766 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0.85732639 1.00800000 -0.00000004 -0.00000006 -0.00000003 28.08550072 -4.52482033 -0.00000000 -0.00000000 -0.00000000 +Si 2.96043944 7.60938931 9.23065090 1.00800000 0.00000001 -0.00000001 -0.00000004 28.08550072 -4.74685907 -0.00000000 -0.00000000 -0.00000000 +Si 7.12387753 6.88398647 6.15480185 1.00800000 -0.00000004 0.00000002 0.00000000 28.08550072 -4.23517132 -0.00000000 0.00000000 -0.00000000 +Si 6.73796511 10.17330551 4.43281364 1.00800000 0.00000001 -0.00000002 -0.00000001 28.08550072 -4.12234354 -0.00000000 -0.00000000 0.00000000 +Si 7.97312927 8.54649258 7.60542822 1.00800000 -0.00000001 0.00000003 -0.00000002 28.08550072 -4.38369846 -0.00000000 0.00000000 -0.00000000 +Si 6.84465361 4.28408194 10.27759361 1.00800000 -0.00000003 0.00000005 0.00000002 28.08550072 -4.72234917 -0.00000000 0.00000000 0.00000000 +Si 5.49968481 4.45414257 4.40514708 1.00800000 0.00000001 -0.00000006 0.00000005 28.08550072 -4.29932356 0.00000000 -0.00000000 0.00000000 +Si 7.53011322 0.72348845 0.79425055 1.00800000 -0.00000002 0.00000008 -0.00000001 28.08550072 -4.31376600 -0.00000000 0.00000000 0.00000000 +Si 1.73796487 4.19284868 4.68420458 1.00800000 -0.00000001 -0.00000002 -0.00000004 28.08550072 -4.40073013 -0.00000000 -0.00000000 -0.00000000 +Si 9.30215645 3.19964194 5.66825342 1.00800000 0.00000003 0.00000002 0.00000004 28.08550072 -4.47807503 0.00000000 0.00000000 0.00000000 +Si 4.14337444 6.55302525 0.37262744 1.00800000 -0.00000003 0.00000002 0.00000000 28.08550072 -4.66713381 -0.00000000 0.00000000 0.00000000 +Si 8.90940571 5.56518030 4.99078703 1.00800000 0.00000000 0.00000001 0.00000003 28.08550072 -4.32671404 -0.00000000 0.00000000 0.00000000 +Si 0.14604239 9.47255325 0.13212438 1.00800000 -0.00000003 -0.00000008 -0.00000000 28.08550072 -4.39900637 -0.00000000 -0.00000000 -0.00000000 +Si 9.94937897 3.25359750 1.77784669 1.00800000 -0.00000004 -0.00000002 0.00000005 28.08550072 -5.08417845 0.00000000 -0.00000000 0.00000000 +Si 6.58248520 7.84845543 3.84873223 1.00800000 -0.00000001 -0.00000001 -0.00000003 28.08550072 -4.77988672 -0.00000000 -0.00000000 -0.00000000 +Si 5.54070044 5.15622807 6.76422405 1.00800000 0.00000007 -0.00000005 0.00000002 28.08550072 -4.31495285 0.00000000 -0.00000000 0.00000000 +Si 3.31920743 6.09476280 7.36584568 1.00800000 0.00000011 0.00000004 -0.00000008 28.08550072 -4.43557262 0.00000000 0.00000000 -0.00000000 +Si 7.22199011 10.61823845 6.73205042 1.00800000 0.00000002 0.00000004 -0.00000002 28.08550072 -4.55815363 0.00000000 0.00000000 0.00000000 +Si 10.29689121 8.76468468 7.08185387 1.00800000 -0.00000000 -0.00000004 0.00000003 28.08550072 -4.47908497 -0.00000000 -0.00000000 0.00000000 +Si 1.58523142 8.74667072 3.84542394 1.00800000 -0.00000002 0.00000001 -0.00000002 28.08550072 -4.30356598 -0.00000000 -0.00000000 -0.00000000 +Si 3.17237282 4.43542385 0.70158339 1.00800000 0.00000003 0.00000000 0.00000005 28.08550072 -4.44879150 0.00000000 0.00000000 0.00000000 +Si 3.42073965 4.12776709 8.84295654 1.00800000 0.00000007 0.00000006 0.00000004 28.08550072 -3.87443638 0.00000000 0.00000000 0.00000000 +Si 5.69960451 8.00836468 1.55265749 1.00800000 -0.00000001 0.00000002 -0.00000003 28.08550072 -3.56717372 -0.00000000 0.00000000 -0.00000000 +Si 0.15218085 10.07422352 2.46638441 1.00800000 -0.00000003 -0.00000002 -0.00000002 28.08550072 -4.43274832 -0.00000000 -0.00000000 -0.00000000 +Si 0.54546702 6.45585442 1.66467309 1.00800000 -0.00000001 -0.00000003 -0.00000005 28.08550072 -4.10908318 0.00000000 -0.00000000 -0.00000000 +Si 0.82741940 4.43440676 0.29557621 1.00800000 0.00000003 -0.00000008 0.00000004 28.08550072 -4.50027275 0.00000000 -0.00000000 0.00000000 +Si 7.26533747 5.57766867 3.28634858 1.00800000 -0.00000002 -0.00000003 0.00000005 28.08550072 -4.12390137 0.00000000 -0.00000000 0.00000000 +Si 10.01350880 5.84182167 9.59757996 1.00800000 0.00000001 -0.00000013 0.00000001 28.08550072 -3.95065451 0.00000000 -0.00000000 -0.00000000 +Si 8.50604153 2.38291311 3.57662201 1.00800000 -0.00000000 -0.00000002 0.00000006 28.08550072 -4.01352072 0.00000000 0.00000000 0.00000000 +Si 9.19208050 2.03976345 10.48001575 1.00800000 -0.00000001 0.00000006 -0.00000001 28.08550072 -4.22546625 -0.00000000 -0.00000000 0.00000000 +Si 0.15599641 0.78045899 9.29643917 1.00800000 -0.00000010 -0.00000008 0.00000006 28.08550072 -4.55047274 -0.00000000 -0.00000000 0.00000000 +Si 7.28096676 8.09966183 9.92594051 1.00800000 -0.00000001 0.00000002 -0.00000003 28.08550072 -4.56627369 -0.00000000 0.00000000 -0.00000000 +Si 3.41369271 9.71358013 5.02975655 1.00800000 -0.00000003 0.00000002 -0.00000002 28.08550072 -4.23842764 -0.00000000 0.00000000 -0.00000000 +Si 2.57074142 9.39750481 0.23659094 1.00800000 -0.00000002 0.00000004 -0.00000009 28.08550072 -4.45283985 -0.00000000 0.00000000 -0.00000000 +Si 8.36050797 3.28755450 8.68472481 1.00800000 0.00000005 0.00000015 0.00000004 28.08550072 -4.08337259 0.00000000 0.00000000 0.00000000 +Si 0.65838814 0.32218334 6.90506554 1.00800000 -0.00000006 -0.00000001 0.00000004 28.08550072 -4.24229956 -0.00000000 -0.00000000 0.00000000 +Si 6.17009401 2.43433428 3.42939472 1.00800000 0.00000000 -0.00000003 0.00000000 28.08550072 -4.14543629 -0.00000000 -0.00000000 -0.00000000 +Si 0.70678538 2.10121107 5.17650986 1.00800000 -0.00000000 -0.00000002 0.00000001 28.08550072 -4.05982685 0.00000000 -0.00000000 0.00000000 +Si 2.47948742 7.67682695 1.91828966 1.00800000 -0.00000005 0.00000005 -0.00000006 28.08550072 -3.91479015 -0.00000000 0.00000000 -0.00000000 diff --git a/tests/aSi_N8.xyz b/tests/aSi_N8.xyz new file mode 100644 index 00000000..91846795 --- /dev/null +++ b/tests/aSi_N8.xyz @@ -0,0 +1,10 @@ +8 +Lattice="5.567464499792305 0.0 0.0 0.0 5.567464499792305 0.0 0.0 0.0 5.567464499792305" Properties=species:S:1:pos:R:3:masses:R:1:momenta:R:3:mass:R:1:c_energy:R:1:forces:R:3 time=0.109 pbc="T T T" +Si 4.88444614 0.46450558 3.19659233 1.00800000 -0.00000004 0.00000006 -0.00000003 28.08550072 -4.52891445 -0.00000000 0.00000000 0.00000000 +Si 2.97722244 1.68428159 2.39376307 1.00800000 -0.00000004 0.00000005 -0.00000006 28.08550072 -3.63466263 -0.00000000 0.00000000 0.00000000 +Si 4.27658558 3.97778773 1.81146109 1.00800000 -0.00000004 0.00000010 -0.00000007 28.08550072 -3.75871253 -0.00000000 0.00000000 -0.00000000 +Si 2.34280992 3.72545266 3.65131116 1.00800000 0.00000003 -0.00000001 0.00000002 28.08550072 -4.77424526 0.00000000 -0.00000000 0.00000000 +Si 1.19956958 4.86064625 -0.02271941 1.00800000 0.00000008 -0.00000037 0.00000022 28.08550072 -3.14909315 0.00000000 -0.00000001 0.00000000 +Si 0.09530908 2.79008627 3.45807362 1.00800000 -0.00000003 0.00000006 -0.00000011 28.08550072 -3.74740124 -0.00000000 0.00000000 -0.00000000 +Si 4.48825550 4.31248236 4.98583364 1.00800000 0.00000003 0.00000012 -0.00000007 28.08550072 -4.42679739 0.00000000 0.00000000 -0.00000000 +Si 1.45980179 5.47622156 2.24968457 1.00800000 0.00000000 -0.00000000 0.00000011 28.08550072 -4.43586779 0.00000000 -0.00000000 0.00000000 diff --git a/tests/glass_min.xyz b/tests/glass_min.xyz new file mode 100644 index 00000000..e82d872e --- /dev/null +++ b/tests/glass_min.xyz @@ -0,0 +1,34 @@ +32 +Lattice="3.0061351435328256 0.0 0.0 0.0 3.0061351435328256 0.0 0.0 0.0 3.0061351435328256" Properties=species:S:1:pos:R:3:masses:R:1:forces:R:3 time=116.33800000000001 energy=-181.1892635478015 stress="0.13225721557320347 0.04044791668800602 -0.7097182170704043 0.04044791668800602 -3.4396854617734687 0.6565858241610287 -0.7097182170704043 0.6565858241610287 -0.7783077536527742" free_energy=-181.1892635478015 pbc="T T T" +H 0.96884899 0.38314255 2.69930260 1.00800000 -0.00000000 0.00000000 0.00000000 +H 0.27230424 0.65864317 0.44102174 1.00800000 -0.00000000 -0.00000000 0.00000000 +H 0.03106847 2.86013108 2.63740283 1.00800000 -0.00000000 0.00000000 -0.00000000 +H 0.16742922 0.55931221 1.86288446 1.00800000 -0.00000000 0.00000000 0.00000000 +H 1.92495708 2.69281230 1.35578006 1.00800000 0.00000000 -0.00000000 -0.00000000 +H 2.40698119 1.30648292 2.15276464 1.00800000 -0.00000000 0.00000000 0.00000000 +H 1.38820736 1.82588052 1.73802440 1.00800000 -0.00000000 0.00000000 0.00000000 +H 2.41392429 1.75897289 1.19327299 1.00800000 0.00000000 -0.00000000 -0.00000000 +H 1.24185169 0.20984428 0.72992763 1.00800000 -0.00000000 0.00000000 0.00000000 +H 2.29022847 0.68380198 1.25666008 1.00800000 -0.00000000 -0.00000000 -0.00000000 +H 1.25595864 0.78332025 1.72527960 1.00800000 0.00000000 0.00000000 0.00000000 +H 1.45488660 1.25401969 0.78935139 1.00800000 0.00000000 0.00000000 0.00000000 +He 2.78425576 0.67677060 2.67694495 4.00260200 0.00000000 -0.00000000 0.00000000 +He 0.54622344 2.82345824 0.33494551 4.00260200 0.00000000 -0.00000000 -0.00000000 +He 1.69275575 0.67871477 0.14493916 4.00260200 -0.00000000 -0.00000000 0.00000000 +H 0.03524896 2.81289203 1.08926212 1.00800000 0.00000000 -0.00000000 0.00000000 +H 2.31302734 0.10213869 0.35228354 1.00800000 0.00000000 -0.00000000 -0.00000000 +He 2.61222619 2.87848059 1.86665084 4.00260200 0.00000000 -0.00000000 -0.00000000 +He 0.74529972 1.51593641 0.34052632 4.00260200 0.00000000 0.00000000 -0.00000000 +H 0.12053070 2.10993983 1.91060413 1.00800000 0.00000000 -0.00000000 -0.00000000 +H 2.12397835 2.30548473 2.37250143 1.00800000 -0.00000000 0.00000000 -0.00000000 +H 1.46455293 1.36469403 2.69512135 1.00800000 -0.00000000 0.00000000 0.00000000 +He 1.59346185 2.80873401 2.90540966 4.00260200 -0.00000000 0.00000000 0.00000000 +H 1.86630959 2.14393288 0.37957862 1.00800000 0.00000000 0.00000000 -0.00000000 +H 0.92921592 2.79212708 1.79283002 1.00800000 0.00000000 0.00000000 0.00000000 +H 0.92578201 2.26404642 2.75675595 1.00800000 0.00000000 -0.00000000 -0.00000000 +H 0.92498702 2.22224590 0.85970605 1.00800000 0.00000000 0.00000000 -0.00000000 +H 0.00784894 2.05056122 0.31581102 1.00800000 0.00000000 -0.00000000 0.00000000 +H 0.43313651 1.36022886 1.20999614 1.00800000 0.00000000 -0.00000000 -0.00000000 +H 2.01889543 0.35172865 2.34640570 1.00800000 0.00000000 0.00000000 0.00000000 +H 0.39338784 1.31661297 2.57446347 1.00800000 -0.00000000 0.00000000 0.00000000 +H 2.38861493 1.19969852 0.24224709 1.00800000 0.00000000 -0.00000000 0.00000000 diff --git a/tests/matscipytest.py b/tests/matscipytest.py index 41939f4c..69c0daf3 100644 --- a/tests/matscipytest.py +++ b/tests/matscipytest.py @@ -21,8 +21,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import print_function - import unittest import logging from io import StringIO diff --git a/tests/test_bop.py b/tests/test_bop.py index 41ab8b48..123cf25d 100644 --- a/tests/test_bop.py +++ b/tests/test_bop.py @@ -1,5 +1,3 @@ -#! /usr/bin/env python - # ====================================================================== # matscipy - Python materials science tools # https://github.com/libAtoms/matscipy @@ -21,208 +19,300 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import print_function - -import unittest - import numpy as np -import ase +import pytest -import matscipytest - -from matscipy.calculators.bop_sw import AbellTersoffBrennerStillingerWeber -import matscipy.calculators.bop_sw.explicit_forms.stillinger_weber as sw -import matscipy.calculators.bop_sw.explicit_forms.kumagai as kum -import matscipy.calculators.bop_sw.explicit_forms.tersoff3 as t3 -from matscipy.calculators.bop_sw.explicit_forms import KumagaiTersoff, TersoffIII, StillingerWeber +import ase from ase import Atoms -import ase.io +from ase.optimize import FIRE +from ase.lattice.compounds import B3 +from ase.lattice.cubic import Diamond + +import matscipy.calculators.manybody.explicit_forms.stillinger_weber as stillinger_weber +import matscipy.calculators.manybody.explicit_forms.kumagai as kumagai +import matscipy.calculators.manybody.explicit_forms.tersoff_brenner as tersoff_brenner +from matscipy.calculators.manybody import Manybody +from matscipy.calculators.manybody.explicit_forms import Kumagai, TersoffBrenner, StillingerWeber from matscipy.hessian_finite_differences import fd_hessian +from matscipy.elasticity import fit_elastic_constants, full_3x3x3x3_to_Voigt_6x6 +from matscipy.calculators.calculator import MatscipyCalculator + + +@pytest.mark.parametrize('a0', [5.2, 5.3, 5.4, 5.5]) +@pytest.mark.parametrize('par', [Kumagai(kumagai.Kumagai_Comp_Mat_Sci_39_Si), + TersoffBrenner(tersoff_brenner.Tersoff_PRB_39_5566_Si_C), + StillingerWeber(stillinger_weber.Stillinger_Weber_PRB_31_5262_Si)]) +def test_stress(a0, par): + atoms = Diamond('Si', size=[1, 1, 1], latticeconstant=a0) + calculator = Manybody(**par) + atoms.calc = calculator + s = atoms.get_stress() + sn = calculator.calculate_numerical_stress(atoms, d=0.0001) + np.testing.assert_allclose(s, sn, atol=1e-6) + + +def test_hessian_divide_by_masses(): + # Test the computation of dynamical matrix + atoms = ase.io.read('aSi.cfg') + masses_n = np.random.randint(1, 10, size=len(atoms)) + atoms.set_masses(masses=masses_n) + kumagai_potential = kumagai.Kumagai_Comp_Mat_Sci_39_Si + calc = Manybody(**Kumagai(kumagai_potential)) + D_ana = calc.get_hessian(atoms, divide_by_masses=True).todense() + H_ana = calc.get_hessian(atoms).todense() + masses_nc = masses_n.repeat(3) + H_ana /= np.sqrt(masses_nc.reshape(-1, 1) * masses_nc.reshape(1, -1)) + np.testing.assert_allclose(D_ana, H_ana, atol=1e-4) + + +@pytest.mark.parametrize('d', np.arange(1.0, 2.3, 0.15)) +@pytest.mark.parametrize('par', [Kumagai(kumagai.Kumagai_Comp_Mat_Sci_39_Si), + TersoffBrenner(tersoff_brenner.Tersoff_PRB_39_5566_Si_C), + StillingerWeber(stillinger_weber.Stillinger_Weber_PRB_31_5262_Si)]) +def test_small1(d, par): + # Test forces and hessian matrix for Kumagai + small = Atoms([14] * 4, [(d, 0, d / 2), (0, 0, 0), (d, 0, 0), (0, 0, d)], cell=(100, 100, 100)) + small.center(vacuum=10.0) + compute_forces_and_hessian(small, par) + + +@pytest.mark.parametrize('d', np.arange(1.0, 2.3, 0.15)) +@pytest.mark.parametrize('par', [Kumagai(kumagai.Kumagai_Comp_Mat_Sci_39_Si), + TersoffBrenner(tersoff_brenner.Tersoff_PRB_39_5566_Si_C), + StillingerWeber(stillinger_weber.Stillinger_Weber_PRB_31_5262_Si)]) +def test_small2(d, par): + # Test forces and hessian matrix for Kumagai + small2 = Atoms([14] * 5, [(d, 0, d / 2), (0, 0, 0), (d, 0, 0), (0, 0, d), (0, d, d)], cell=(100, 100, 100)) + small2.center(vacuum=10.0) + compute_forces_and_hessian(small2, par) + + +@pytest.mark.parametrize('a0', [5.2, 5.3, 5.4, 5.5]) +@pytest.mark.parametrize('par', [Kumagai(kumagai.Kumagai_Comp_Mat_Sci_39_Si), + TersoffBrenner(tersoff_brenner.Tersoff_PRB_39_5566_Si_C), + StillingerWeber(stillinger_weber.Stillinger_Weber_PRB_31_5262_Si)]) +def test_crystal_forces_and_hessian(a0, par): + # Test forces, hessian, non-affine forces and elastic constants for a Si crystal + Si_crystal = Diamond('Si', size=[1, 1, 1], latticeconstant=a0) + compute_forces_and_hessian(Si_crystal, par) + + +@pytest.mark.parametrize('a0', [5.2, 5.3, 5.4, 5.5]) +@pytest.mark.parametrize('par', [Kumagai(kumagai.Kumagai_Comp_Mat_Sci_39_Si), + TersoffBrenner(tersoff_brenner.Tersoff_PRB_39_5566_Si_C), + StillingerWeber(stillinger_weber.Stillinger_Weber_PRB_31_5262_Si)]) +def test_crystal_elastic_constants(a0, par): + # Test forces, hessian, non-affine forces and elastic constants for a Si crystal + Si_crystal = Diamond('Si', size=[1, 1, 1], latticeconstant=a0) + compute_elastic_constants(Si_crystal, par) + + +@pytest.mark.parametrize('par', [Kumagai(kumagai.Kumagai_Comp_Mat_Sci_39_Si), + TersoffBrenner(tersoff_brenner.Tersoff_PRB_39_5566_Si_C), + StillingerWeber(stillinger_weber.Stillinger_Weber_PRB_31_5262_Si)]) +def test_amorphous(par): + # Tests for amorphous Si + aSi = ase.io.read('aSi_N8.xyz') + aSi.calc = Manybody(**par) + # Non-zero forces and Hessian + compute_forces_and_hessian(aSi, par) + # Test forces, hessian, non-affine forces and elastic constants for amorphous Si + FIRE(aSi).run(fmax=1e-5, steps=1e3) + compute_forces_and_hessian(aSi, par) + compute_elastic_constants(aSi, par) + + +@pytest.mark.parametrize('a0', [4.3, 4.4, 4.5]) +@pytest.mark.parametrize('par', [TersoffBrenner(tersoff_brenner.Tersoff_PRB_39_5566_Si_C), + TersoffBrenner(tersoff_brenner.Erhart_PRB_71_035211_SiC)]) +def test_tersoff_multicomponent_crystal_forces_and_hessian(a0, par): + # Test forces, hessian, non-affine forces and elastic constants for a Si-C crystal + Si_crystal = B3(['Si', 'C'], size=[1, 1, 1], latticeconstant=a0) + compute_forces_and_hessian(Si_crystal, par) + + +@pytest.mark.parametrize('a0', [4.3, 4.4, 4.5]) +@pytest.mark.parametrize('par', [TersoffBrenner(tersoff_brenner.Tersoff_PRB_39_5566_Si_C), + TersoffBrenner(tersoff_brenner.Erhart_PRB_71_035211_SiC)]) +def test_tersoff_multicomponent_crystal_elastic_constants(a0, par): + # Test forces, hessian, non-affine forces and elastic constants for a Si-C crystal + Si_crystal = B3(['Si', 'C'], size=[1, 1, 1], latticeconstant=a0) + compute_elastic_constants(Si_crystal, par) + + +# 0 - Tests Hessian term #4 (with all other terms turned off) +def term4(test_cutoff): + return { + 'atom_type': lambda n: np.zeros_like(n), + 'pair_type': lambda i, j: np.zeros_like(i), + 'F': lambda x, y, i, p: x, + 'G': lambda x, y, i, ij, ik: np.ones_like(x[:, 0]), + 'd1F': lambda x, y, i, p: np.ones_like(x), + 'd11F': lambda x, y, i, p: np.zeros_like(x), + 'd2F': lambda x, y, i, p: np.zeros_like(y), + 'd22F': lambda x, y, i, p: np.zeros_like(y), + 'd12F': lambda x, y, i, p: np.zeros_like(y), + 'd1G': lambda x, y, i, ij, ik: np.zeros_like(y), + 'd2G': lambda x, y, i, ij, ik: np.zeros_like(y), + 'd11G': lambda x, y, i, ij, ik: 0 * x.reshape(-1, 3, 1) * y.reshape(-1, 1, 3), + # if beta <= 1 else beta*(beta-1)*x.**(beta-2) * y[:, 2]**gamma, + 'd12G': lambda x, y, i, ij, ik: 0 * x.reshape(-1, 3, 1) * y.reshape(-1, 1, 3), + 'd22G': lambda x, y, i, ij, ik: 0 * x.reshape(-1, 3, 1) * y.reshape(-1, 1, 3), + 'cutoff': test_cutoff} + + +# 1 - Tests Hessian term #1 (and #4, with all other terms turned off) +def term1(test_cutoff): + return { + 'atom_type': lambda n: np.zeros_like(n), + 'pair_type': lambda i, j: np.zeros_like(i), + 'F': lambda x, y, i, p: x ** 2, + 'G': lambda x, y, i, ij, ik: np.ones_like(x[:, 0]), + 'd1F': lambda x, y, i, p: 2 * x, + 'd11F': lambda x, y, i, p: 2 * np.ones_like(x), + 'd2F': lambda x, y, i, p: np.zeros_like(y), + 'd22F': lambda x, y, i, p: np.zeros_like(y), + 'd12F': lambda x, y, i, p: np.zeros_like(y), + 'd1G': lambda x, y, i, ij, ik: np.zeros_like(x), + 'd2G': lambda x, y, i, ij, ik: np.zeros_like(y), + 'd11G': lambda x, y, i, ij, ik: 0 * x.reshape(-1, 3, 1) * y.reshape(-1, 1, 3), + 'd12G': lambda x, y, i, ij, ik: 0 * x.reshape(-1, 3, 1) * y.reshape(-1, 1, 3), + 'd22G': lambda x, y, i, ij, ik: 0 * x.reshape(-1, 3, 1) * y.reshape(-1, 1, 3), + 'cutoff': test_cutoff} + + +# 2 - Tests D_11 parts of Hessian term #5 +def d11_term5(test_cutoff): + return { + 'atom_type': lambda n: np.zeros_like(n), + 'pair_type': lambda i, j: np.zeros_like(i), + 'F': lambda x, y, i, p: y, + 'G': lambda x, y, i, ij, ik: np.sum(x ** 2, axis=1), + 'd1F': lambda x, y, i, p: np.zeros_like(x), + 'd11F': lambda x, y, i, p: np.zeros_like(x), + 'd2F': lambda x, y, i, p: np.ones_like(x), + 'd22F': lambda x, y, i, p: np.zeros_like(x), + 'd12F': lambda x, y, i, p: np.zeros_like(x), + 'd1G': lambda x, y, i, ij, ik: 2 * x, + 'd2G': lambda x, y, i, ij, ik: np.zeros_like(y), + 'd11G': lambda x, y, i, ij, ik: np.array([2 * np.eye(3)] * x.shape[0]), + # np.ones_like(x).reshape(-1,3,1)*np.ones_like(y).reshape(-1,1,3), #if beta <= 1 else beta*(beta-1)*x.**(beta-2) * y[:, 2]**gamma, + 'd12G': lambda x, y, i, ij, ik: 0 * x.reshape(-1, 3, 1) * y.reshape(-1, 1, 3), + 'd22G': lambda x, y, i, ij, ik: 0 * x.reshape(-1, 3, 1) * y.reshape(-1, 1, 3), + 'cutoff': test_cutoff} + + +# 3 - Tests D_22 parts of Hessian term #5 +def d22_term5(test_cutoff): + return { + 'atom_type': lambda n: np.zeros_like(n), + 'pair_type': lambda i, j: np.zeros_like(i), + 'F': lambda x, y, i, p: y, + 'G': lambda x, y, i, ij, ik: np.sum(y ** 2, axis=1), + 'd1F': lambda x, y, i, p: np.zeros_like(x), + 'd11F': lambda x, y, i, p: np.zeros_like(x), + 'd2F': lambda x, y, i, p: np.ones_like(x), + 'd22F': lambda x, y, i, p: np.zeros_like(x), + 'd12F': lambda x, y, i, p: np.zeros_like(x), + 'd2G': lambda x, y, i, ij, ik: 2 * y, + 'd1G': lambda x, y, i, ij, ik: np.zeros_like(x), + 'd22G': lambda x, y, i, ij, ik: np.array([2 * np.eye(3)] * x.shape[0]), + # np.ones_like(x).reshape(-1,3,1)*np.ones_like(y).reshape(-1,1,3), #if beta <= 1 else beta*(beta-1)*x.**(beta-2) * y[:, 2]**gamma, + 'd12G': lambda x, y, i, ij, ik: 0 * x.reshape(-1, 3, 1) * y.reshape(-1, 1, 3), + 'd11G': lambda x, y, i, ij, ik: 0 * x.reshape(-1, 3, 1) * y.reshape(-1, 1, 3), + 'cutoff': test_cutoff} + + +@pytest.mark.parametrize('term', [term1, term4, d11_term5, d22_term5]) +@pytest.mark.parametrize('test_cutoff', [3.0]) +def test_generic_potential_form1(test_cutoff, term): + d = 2.0 # Si2 bondlength + small = Atoms([14] * 4, [(d, 0, d / 2), (0, 0, 0), (d, 0, 0), (0, 0, d)], cell=(100, 100, 100)) + small.center(vacuum=10.0) + compute_forces_and_hessian(small, term(test_cutoff)) + + +@pytest.mark.parametrize('term', [term1, term4, d11_term5, d22_term5]) +@pytest.mark.parametrize('test_cutoff', [3.5]) +def test_generic_potential_form2(test_cutoff, term): + d = 2.0 # Si2 bondlength + small2 = Atoms([14] * 5, [(d, 0, d / 2), (0, 0, 0), (d, 0, 0), (0, 0, d), (0, d, d)], cell=(100, 100, 100)) + small2.center(vacuum=10.0) + compute_forces_and_hessian(small2, term(test_cutoff)) + + +def compute_forces_and_hessian(a, par): + # function to test the bop AbellTersoffBrenner class on + # a potential given by the form defined in par + + # Parameters + # ---------- + # a : ase atoms object + # passes an atomic configuration as an ase atoms object + # par : bop explicit form + # defines the explicit form of the bond order potential + calculator = Manybody(**par) + a.calc = calculator + + # Forces + ana_forces = a.get_forces() + num_forces = calculator.calculate_numerical_forces(a, d=1e-5) + # print('num\n', num_forces) + # print('ana\n', ana_forces) + np.testing.assert_allclose(ana_forces, num_forces, atol=1e-3) + + # Hessian + ana_hessian = np.array(calculator.get_hessian(a).todense()) + num_hessian = np.array(fd_hessian(a, dx=1e-5, indices=None).todense()) + # print('ana\n', ana_hessian) + # print('num\n', num_hessian) + # print('ana - num\n', (np.abs(ana_hessian - num_hessian) > 1e-6).astype(int)) + np.testing.assert_allclose(ana_hessian, ana_hessian.T, atol=1e-6) + np.testing.assert_allclose(ana_hessian, num_hessian, atol=1e-4) + + ana2_hessian = calculator.get_hessian_from_second_derivative(a) + np.testing.assert_allclose(ana2_hessian, ana2_hessian.T, atol=1e-6) + np.testing.assert_allclose(ana_hessian, ana2_hessian, atol=1e-5) + + +def compute_elastic_constants(a, par): + # function to test the bop AbellTersoffBrenner class on + # a potential given by the form defined in par + + # Parameters + # ---------- + # a : ase atoms object + # passes an atomic configuration as an ase atoms object + # par : bop explicit form + # defines the explicit form of the bond order potential + + calculator = Manybody(**par) + a.calc = calculator + + # Non-affine forces + num_naF = MatscipyCalculator().get_numerical_non_affine_forces(a, d=1e-5) + ana_naF1 = calculator.get_non_affine_forces_from_second_derivative(a) + ana_naF2 = calculator.get_non_affine_forces(a) + # print("num_naF[0]: \n", num_naF[0]) + # print("ana_naF1[0]: \n", ana_naF1[0]) + # print("ana_naF2[0]: \n", ana_naF2[0]) + np.testing.assert_allclose(ana_naF1, num_naF, atol=0.01) + np.testing.assert_allclose(ana_naF1, ana_naF2, atol=1e-4) + + # Birch elastic constants + C_num, Cerr = fit_elastic_constants(a, symmetry="triclinic", N_steps=7, delta=1e-4, optimizer=None, + verbose=False) + B_ana = calculator.get_birch_coefficients(a) + # print("C (fit_elastic_constants): \n", C_num[0, 0], C_num[0, 1], C_num[3, 3]) + # print("B_ana: \n", full_3x3x3x3_to_Voigt_6x6(B_ana)[0, 0], full_3x3x3x3_to_Voigt_6x6(B_ana)[0, 1], full_3x3x3x3_to_Voigt_6x6(B_ana)[3, 3]) + np.testing.assert_allclose(C_num, full_3x3x3x3_to_Voigt_6x6(B_ana), atol=0.1) -### - -class TestAbellTersoffBrennerStillingerWeber(matscipytest.MatSciPyTestCase): - - def test_hessian_divide_by_masses(self): - """ - Test the computation of dynamical matrix - """ - atoms = ase.io.read('aSi.cfg') - masses_n = np.random.randint(1, 10, size=len(atoms)) - atoms.set_masses(masses=masses_n) - kumagai_potential = kum.kumagai - calc = AbellTersoffBrennerStillingerWeber(**KumagaiTersoff(kumagai_potential)) - D_ana = calc.calculate_hessian_matrix(atoms, divide_by_masses=True).todense() - H_ana = calc.calculate_hessian_matrix(atoms).todense() - masses_nc = masses_n.repeat(3) - H_ana /= np.sqrt(masses_nc.reshape(-1,1)*masses_nc.reshape(1,-1)) - self.assertArrayAlmostEqual(D_ana, H_ana, tol=1e-4) - - def test_kumagai_tersoff(self): - """ - Test forces and hessian matrix for Kumagai - """ - kumagai_potential = kum.kumagai - for d in np.arange(1.0, 2.3, 0.15): - small = Atoms([14]*4, [(d, 0, d/2), (0, 0, 0), (d, 0, 0), (0, 0, d)], cell=(100, 100, 100)) - small.center(vacuum=10.0) - small2 = Atoms([14]*5, [(d, 0, d/2), (0, 0, 0), (d, 0, 0), (0, 0, d), (0, d, d)], cell=(100, 100, 100)) - small2.center(vacuum=10.0) - - self.compute_forces_and_hessian(small, KumagaiTersoff(kumagai_potential)) - self.compute_forces_and_hessian(small2, KumagaiTersoff(kumagai_potential)) - - aSi = ase.io.read('aSi.cfg') - self.compute_forces_and_hessian(aSi, KumagaiTersoff(kumagai_potential)) - - def test_tersoffIII(self): - """ - Test forces and hessian matrix for Tersoff3 - """ - T3_Si_potential = t3.tersoff3_Si - for d in np.arange(1.0, 2.3, 0.15): - small = Atoms([14]*4, [(d, 0, d/2), (0, 0, 0), (d, 0, 0), (0, 0, d)], cell=(100, 100, 100)) - small.center(vacuum=10.0) - small2 = Atoms([14]*5, [(d, 0, d/2), (0, 0, 0), (d, 0, 0), (0, 0, d), (0, d, d)], cell=(100, 100, 100)) - small2.center(vacuum=10.0) - - self.compute_forces_and_hessian(small, TersoffIII(T3_Si_potential)) - self.compute_forces_and_hessian(small2, TersoffIII(T3_Si_potential)) - - aSi = ase.io.read('aSi.cfg') - self.compute_forces_and_hessian(aSi, TersoffIII(T3_Si_potential)) - - def test_stillinger_weber(self): - """ - Test forces and hessian matrix for Stillinger-Weber - """ - SW_potential = sw.original_SW - for d in np.arange(1.0, 1.8, 0.15): - small = Atoms([14]*4, [(d, 0, d/2), (0, 0, 0), (d, 0, 0), (0, 0, d)], cell=(100, 100, 100)) - small.center(vacuum=10.0) - small2 = Atoms([14]*5, [(d, 0, d/2), (0, 0, 0), (d, 0, 0), (0, 0, d), (0, d, d)], cell=(100, 100, 100)) - small2.center(vacuum=10.0) - - self.compute_forces_and_hessian(small, StillingerWeber(SW_potential)) - self.compute_forces_and_hessian(small2, StillingerWeber(SW_potential)) - - aSi = ase.io.read('aSi.cfg') - self.compute_forces_and_hessian(aSi, StillingerWeber(SW_potential)) - - def test_generic_potential_form(self): - self.test_cutoff = 2.4 - d = 2.0 # Si2 bondlength - small = Atoms([14]*4, [(d, 0, d/2), (0, 0, 0), (d, 0, 0), (0, 0, d)], cell=(100, 100, 100)) - small.center(vacuum=10.0) - small2 = Atoms([14]*5, [(d, 0, d/2), (0, 0, 0), (d, 0, 0), (0, 0, d), (0, d, d)], cell=(100, 100, 100)) - small2.center(vacuum=10.0) - self.compute_forces_and_hessian(small, self.term1()) - self.compute_forces_and_hessian(small, self.term4()) - self.compute_forces_and_hessian(small, self.d11_term5()) - self.compute_forces_and_hessian(small, self.d22_term5()) - - self.compute_forces_and_hessian(small2, self.term1()) - self.compute_forces_and_hessian(small2, self.term4()) - self.compute_forces_and_hessian(small2, self.d11_term5()) - self.compute_forces_and_hessian(small2, self.d22_term5()) - - # 0 - Tests Hessian term #4 (with all other terms turned off) - def term4(self): - return {'F': lambda x, y: x, - 'G': lambda x, y: np.ones_like(x[:, 0]), - 'd1F': lambda x, y: np.ones_like(x), - 'd11F': lambda x, y: np.zeros_like(x), - 'd2F': lambda x, y: np.zeros_like(y), - 'd22F': lambda x, y: np.zeros_like(y), - 'd12F': lambda x, y: np.zeros_like(y), - 'd1G': lambda x, y: np.zeros_like(y), - 'd2G': lambda x, y: np.zeros_like(y), - 'd11G': lambda x, y: 0*x.reshape(-1,3,1)*y.reshape(-1,1,3), #if beta <= 1 else beta*(beta-1)*x.**(beta-2) * y[:, 2]**gamma, - 'd12G': lambda x, y: 0*x.reshape(-1,3,1)*y.reshape(-1,1,3), - 'd22G': lambda x, y: 0*x.reshape(-1,3,1)*y.reshape(-1,1,3), - 'cutoff': self.test_cutoff} - - # 1 - Tests Hessian term #1 (and #4, with all other terms turned off) - def term1(self): - return {'F': lambda x, y: x**2, - 'G': lambda x, y: np.ones_like(x[:, 0]), - 'd1F': lambda x, y: 2*x, - 'd11F': lambda x, y: 2*np.ones_like(x), - 'd2F': lambda x, y: np.zeros_like(y), - 'd22F': lambda x, y: np.zeros_like(y), - 'd12F': lambda x, y: np.zeros_like(y), - 'd1G': lambda x, y: np.zeros_like(x), - 'd2G': lambda x, y: np.zeros_like(y), - 'd11G': lambda x, y: 0*x.reshape(-1,3,1)*y.reshape(-1,1,3), - 'd12G': lambda x, y: 0*x.reshape(-1,3,1)*y.reshape(-1,1,3), - 'd22G': lambda x, y: 0*x.reshape(-1,3,1)*y.reshape(-1,1,3), - 'cutoff': self.test_cutoff} - - # 2 - Tests D_11 parts of Hessian term #5 - def d11_term5(self): - return { - 'F': lambda x, y: y, - 'G': lambda x, y: np.sum(x**2, axis=1), - 'd1F': lambda x, y: np.zeros_like(x), - 'd11F': lambda x, y: np.zeros_like(x), - 'd2F': lambda x, y: np.ones_like(x), - 'd22F': lambda x, y: np.zeros_like(x), - 'd12F': lambda x, y: np.zeros_like(x), - 'd1G': lambda x, y: 2*x, - 'd2G': lambda x, y: np.zeros_like(y), - 'd11G': lambda x, y: np.array([2*np.eye(3)]*x.shape[0]),#np.ones_like(x).reshape(-1,3,1)*np.ones_like(y).reshape(-1,1,3), #if beta <= 1 else beta*(beta-1)*x.**(beta-2) * y[:, 2]**gamma, - 'd12G': lambda x, y: 0*x.reshape(-1,3,1)*y.reshape(-1,1,3), - 'd22G': lambda x, y: 0*x.reshape(-1,3,1)*y.reshape(-1,1,3), - 'cutoff': self.test_cutoff} - - # 3 - Tests D_22 parts of Hessian term #5 - def d22_term5(self): - return { - 'F': lambda x, y: y, - 'G': lambda x, y: np.sum(y**2, axis=1), - 'd1F': lambda x, y: np.zeros_like(x), - 'd11F': lambda x, y: np.zeros_like(x), - 'd2F': lambda x, y: np.ones_like(x), - 'd22F': lambda x, y: np.zeros_like(x), - 'd12F': lambda x, y: np.zeros_like(x), - 'd2G' : lambda x, y: 2*y, - 'd1G' : lambda x, y: np.zeros_like(x), - 'd22G': lambda x, y: np.array([2*np.eye(3)]*x.shape[0]),#np.ones_like(x).reshape(-1,3,1)*np.ones_like(y).reshape(-1,1,3), #if beta <= 1 else beta*(beta-1)*x.**(beta-2) * y[:, 2]**gamma, - 'd12G': lambda x, y: 0*x.reshape(-1,3,1)*y.reshape(-1,1,3), - 'd11G': lambda x, y: 0*x.reshape(-1,3,1)*y.reshape(-1,1,3), - 'cutoff': self.test_cutoff} - - def compute_forces_and_hessian(self, a, par): - """ function to test the bop AbellTersoffBrenner class on - a potential given by the form defined in par - - Parameters - ---------- - a : ase atoms object - passes an atomic configuration as an ase atoms object - par : bop explicit form - defines the explicit form of the bond order potential - - """ - calculator = AbellTersoffBrennerStillingerWeber(**par) - a.set_calculator(calculator) - - ana_forces = a.get_forces() - num_forces = calculator.calculate_numerical_forces(a, d=1e-5) - #print('num\n', num_forces) - #print('ana\n', ana_forces) - assert np.allclose(ana_forces, num_forces, rtol=1e-3) - - ana_hessian = calculator.calculate_hessian_matrix(a).todense() - num_hessian = fd_hessian(a, dx=1e-5, indices=None).todense() - #print('ana\n', ana_hessian) - #print('num\n', num_hessian) - #print('ana - num\n', (np.abs(ana_hessian - num_hessian) > 1e-6).astype(int)) - assert np.allclose(ana_hessian, ana_hessian.T, atol=1e-6) - assert np.allclose(ana_hessian, num_hessian, atol=1e-4) - -### - -if __name__ == '__main__': - unittest.main() + # Non-affine elastic constants + C_num, Cerr = fit_elastic_constants(a, symmetry="triclinic", N_steps=7, delta=1e-4, optimizer=FIRE, fmax=1e-5, + verbose=False) + B_ana = calculator.get_birch_coefficients(a) + C_na = calculator.get_non_affine_contribution_to_elastic_constants(a, tol=1e-5) + # print("C (fit_elastic_constants): \n", C_num[0, 0], C_num[0, 1], C_num[3, 3]) + # print("B_ana + C_na: \n", full_3x3x3x3_to_Voigt_6x6(B_ana+C_na)[0, 0], full_3x3x3x3_to_Voigt_6x6(B_ana+C_na)[0, 1], full_3x3x3x3_to_Voigt_6x6(B_ana+C_na)[3, 3]) + np.testing.assert_allclose(C_num, full_3x3x3x3_to_Voigt_6x6(B_ana + C_na), atol=0.1) diff --git a/tests/test_bulk_properties.py b/tests/test_bulk_properties.py new file mode 100644 index 00000000..8193d95c --- /dev/null +++ b/tests/test_bulk_properties.py @@ -0,0 +1,165 @@ +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014) James Kermode, King's College London +# Lars Pastewka, University of Freiburg +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== + +import pytest + +import numpy as np + +import ase.constraints +from ase.lattice.compounds import B1, B2, B3 +from ase.lattice.cubic import BodyCenteredCubic, Diamond, FaceCenteredCubic +from ase.optimize import FIRE +from ase.units import GPa + +import matscipy.calculators.manybody.explicit_forms.stillinger_weber as stillinger_weber +import matscipy.calculators.manybody.explicit_forms.kumagai as kumagai +import matscipy.calculators.manybody.explicit_forms.tersoff_brenner as tersoff_brenner +from matscipy.calculators.manybody import Manybody +from matscipy.calculators.manybody.explicit_forms import Kumagai, TersoffBrenner, StillingerWeber +from matscipy.elasticity import full_3x3x3x3_to_Voigt_6x6 + +### + +sx = 1 + +tests = [ + ("Kumagai-dia-Si", + Kumagai(kumagai.Kumagai_Comp_Mat_Sci_39_Si), + Diamond("Si", size=[sx, sx, sx]), + dict(Ec=4.630, a0=5.429, C11=166.4, C12=65.3, C44=77.1, C440=120.9)), + ("StillingerWeber-dia-Si", + StillingerWeber(stillinger_weber.Stillinger_Weber_PRB_31_5262_Si), + Diamond("Si", size=[sx, sx, sx]), + dict(Ec=4.3363, a0=5.431, C11=161.6, C12=81.6, C44=60.3, C440=117.2, B=108.3)), + ("Tersoff3-dia-C", + TersoffBrenner(tersoff_brenner.Tersoff_PRB_39_5566_Si_C), + Diamond("C", size=[sx, sx, sx]), + dict(Ec=7.396 - 0.0250, a0=3.566, C11=1067, C12=104, C44=636, C440=671)), + ("Tersoff3-dia-Si", + TersoffBrenner(tersoff_brenner.Tersoff_PRB_39_5566_Si_C), + Diamond("Si", size=[sx, sx, sx]), + dict(Ec=4.63, a0=5.432, C11=143, C12=75, C44=69, C440=119, B=98)), + ("Tersoff3-dia-Si-C", + TersoffBrenner(tersoff_brenner.Tersoff_PRB_39_5566_Si_C), + B3(["Si", "C"], latticeconstant=4.3596, size=[sx, sx, sx]), + dict(Ec=6.165, a0=4.321, C11=437, C12=118, C440=311, B=224)), + ("MatsunagaFisherMatsubara-dia-C", + TersoffBrenner(tersoff_brenner.Matsunaga_Fisher_Matsubara_Jpn_J_Appl_Phys_39_48_B_C_N), + Diamond("C", size=[sx, sx, sx]), + dict(Ec=7.396 - 0.0250, a0=3.566, C11=1067, C12=104, C44=636, C440=671)), + ("MatsunagaFisherMatsubara-dia-B-N", + TersoffBrenner(tersoff_brenner.Matsunaga_Fisher_Matsubara_Jpn_J_Appl_Phys_39_48_B_C_N), + B3(["B", "N"], latticeconstant=3.7, size=[sx, sx, sx]), + dict(Ec=6.63, a0=3.658, B=385)), + ("BrennerI-dia-C", + TersoffBrenner(tersoff_brenner.Brenner_PRB_42_9458_C_I), + Diamond("C", size=[sx, sx, sx]), + {}), + ("BrennerII-dia-C", + TersoffBrenner(tersoff_brenner.Brenner_PRB_42_9458_C_II), + Diamond("C", size=[sx, sx, sx]), + dict(Ec=7.376 - 0.0524, a0=3.558, C11=621, C12=415, C44=383, B=484)), + ("ErhartAlbeSiC-dia-C", + TersoffBrenner(tersoff_brenner.Erhart_PRB_71_035211_SiC), + Diamond("C", size=[sx, sx, sx]), + dict(Ec=7.3731, a0=3.566, C11=1082, C12=127, C44=673, B=445)), + ("ErhartAlbeSiC-dia-Si", + TersoffBrenner(tersoff_brenner.Erhart_PRB_71_035211_SiC), + Diamond("Si", size=[sx, sx, sx]), + dict(Ec=4.63, a0=5.429, C11=167, C12=65, C440=105, B=99)), + ("ErhartAlbeSiC-dia-Si-C", + TersoffBrenner(tersoff_brenner.Erhart_PRB_71_035211_SiC), + B3(["Si", "C"], latticeconstant=4.3596, size=[sx, sx, sx]), + dict(Ec=6.340, a0=4.359, C11=382, C12=145, C440=305, B=224)), +# FIXME! These potential don't work yet. +# ("AlbeNordlundAverbackPtC-fcc-Pt", +# TersoffBrenner(tersoff_brenner.Albe_PRB_65_195124_PtC), +# FaceCenteredCubic("Pt", size=[sx, sx, sx]), +# dict(Ec=5.77, a0=3.917, C11=351.5, C12=248.1, C44=89.5, B=282.6)), +# ("AlbeNordlundAverbackPtC-bcc-Pt", +# TersoffBrenner(tersoff_brenner.Albe_PRB_65_195124_PtC), +# BodyCenteredCubic("Pt", latticeconstant=3.1, size=[sx, sx, sx]), +# dict(Ec=5.276, a0=3.094, B=245.5)), +# ("AlbeNordlundAverbackPtC-B1-PtC", +# TersoffBrenner(tersoff_brenner.Albe_PRB_65_195124_PtC), +# B1(["Pt", "C"], latticeconstant=4.5, size=[sx, sx, sx]), +# dict(Ec=10.271, a0=4.476, B=274)), +# ("AlbeNordlundAverbackPtC-B2-PtC", +# TersoffBrenner(tersoff_brenner.Albe_PRB_65_195124_PtC), +# B2(["Pt", "C"], latticeconstant=2.7, size=[sx, sx, sx]), +# dict(Ec=9.27, a0=2.742, B=291)), +] + + +@pytest.mark.parametrize('test', tests) +def test_cubic_elastic_constants(test): + name, pot, atoms, mat = test + + calculator = Manybody(**pot) + atoms.translate([0.1, 0.1, 0.1]) + atoms.set_scaled_positions(atoms.get_scaled_positions()) + atoms.calc = calculator + + c1, c2, c3 = atoms.get_cell() + a0 = np.sqrt(np.dot(c1, c1)) / sx + + FIRE(ase.constraints.StrainFilter(atoms, mask=[1, 1, 1, 0, 0, 0]), logfile=None).run(fmax=0.0001) + + # Ec + Ec = -atoms.get_potential_energy() / len(atoms) + + # a0 + c1, c2, c3 = atoms.get_cell() + a0 = np.sqrt(np.dot(c1, c1)) / sx + + # C11, C12, C44 + Caffine = calculator.get_birch_coefficients(atoms) + Cnonaffine = calculator.get_non_affine_contribution_to_elastic_constants(atoms, tol=1e-5) + C = full_3x3x3x3_to_Voigt_6x6(Caffine + Cnonaffine) + C11 = C[0, 0] / GPa + C12 = C[0, 1] / GPa + C44 = C[3, 3] / GPa + C110 = full_3x3x3x3_to_Voigt_6x6(Caffine)[0, 0] / GPa + C120 = full_3x3x3x3_to_Voigt_6x6(Caffine)[0, 1] / GPa + C440 = full_3x3x3x3_to_Voigt_6x6(Caffine)[3, 3] / GPa + B = (C11 + 2 * C12) / 3 + + # print to screen + print() + print(f'=== {name}===') + l1 = f' ' + l2 = f'Computed: ' + l3 = f'Reference:' + for prop in ['Ec', 'a0', 'C11', 'C110', 'C12', 'C120', 'C44', 'C440', 'B']: + l1 += prop.rjust(11) + l2 += f'{locals()[prop]:.2f}'.rjust(11) + if prop in mat: + l3 += f'{float(mat[prop]):.2f}'.rjust(11) + else: + l3 += '---'.rjust(11) + print(l1) + print(l2) + print(l3) + + # actually test properties + for prop, value in mat.items(): + if prop != 'struct': + np.testing.assert_allclose(locals()[prop], value, rtol=0.1) diff --git a/tests/test_cubic_crystal_crack.py b/tests/test_cubic_crystal_crack.py index 4d6c1ce1..489ec6ff 100755 --- a/tests/test_cubic_crystal_crack.py +++ b/tests/test_cubic_crystal_crack.py @@ -21,8 +21,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import print_function - import math import unittest diff --git a/tests/test_eam_average_atom.py b/tests/test_eam_average_atom.py index b7d6ba4f..c3106262 100755 --- a/tests/test_eam_average_atom.py +++ b/tests/test_eam_average_atom.py @@ -23,8 +23,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import division - import unittest import numpy as np diff --git a/tests/test_eam_calculator.py b/tests/test_eam_calculator.py index cfc7a0c7..d784f1da 100755 --- a/tests/test_eam_calculator.py +++ b/tests/test_eam_calculator.py @@ -21,8 +21,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import print_function - import gzip import random import unittest diff --git a/tests/test_eam_calculator_forces_and_hessian.py b/tests/test_eam_calculator_forces_and_hessian.py index d9226387..43634482 100755 --- a/tests/test_eam_calculator_forces_and_hessian.py +++ b/tests/test_eam_calculator_forces_and_hessian.py @@ -21,8 +21,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import print_function - import unittest import gzip diff --git a/tests/test_eam_io.py b/tests/test_eam_io.py index 3876e4bf..388930fa 100644 --- a/tests/test_eam_io.py +++ b/tests/test_eam_io.py @@ -22,8 +22,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import division - import unittest import numpy as np diff --git a/tests/test_greens_function.py b/tests/test_greens_function.py index bb7ba4d8..d0c11aee 100644 --- a/tests/test_greens_function.py +++ b/tests/test_greens_function.py @@ -21,8 +21,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import division - from math import pi, sqrt import unittest diff --git a/tests/test_hessian_finite_differences.py b/tests/test_hessian_finite_differences.py index e03149b5..b1d7e367 100644 --- a/tests/test_hessian_finite_differences.py +++ b/tests/test_hessian_finite_differences.py @@ -21,8 +21,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import print_function - import random import unittest import sys @@ -55,7 +53,7 @@ def test_hessian_sparse(self): atoms = FaceCenteredCubic('H', size=[2,2,2], latticeconstant=1.550) a = calculator.PairPotential(calc) atoms.set_calculator(a) - H_analytical = a.calculate_hessian_matrix(atoms, "sparse") + H_analytical = a.get_hessian(atoms, "sparse") H_numerical = fd_hessian(atoms, dx=1e-5, indices=None) self.assertArrayAlmostEqual(H_analytical.todense(), H_numerical.todense(), tol=self.tol) @@ -74,7 +72,7 @@ def test_hessian_sparse_split(self): nat = len(atoms) a = calculator.PairPotential(calc) atoms.set_calculator(a) - H_analytical = a.calculate_hessian_matrix(atoms, "sparse") + H_analytical = a.get_hessian(atoms, "sparse") H_numerical_split1 = fd_hessian(atoms, dx=1e-5, indices=np.arange(0, np.int(nat/2), 1)) H_numerical_split2 = fd_hessian(atoms, dx=1e-5, indices=np.arange(np.int(nat/2), nat, 1)) H_numerical_splitted = np.concatenate((H_numerical_split1.todense(), H_numerical_split2.todense()), axis=0) diff --git a/tests/test_io.py b/tests/test_io.py index 3e016be0..47d16bc0 100644 --- a/tests/test_io.py +++ b/tests/test_io.py @@ -22,8 +22,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import division - import unittest import numpy as np diff --git a/tests/test_mcfm.py b/tests/test_mcfm.py index 332a3de0..aadc10eb 100644 --- a/tests/test_mcfm.py +++ b/tests/test_mcfm.py @@ -1,4 +1,3 @@ -from __future__ import absolute_import, division, print_function, unicode_literals import numpy as np import ase.io diff --git a/tests/test_numpy_tricks.py b/tests/test_numpy_tricks.py new file mode 100644 index 00000000..46c59169 --- /dev/null +++ b/tests/test_numpy_tricks.py @@ -0,0 +1,39 @@ +# ====================================================================== +# matscipy - Python materials science tools +# https://github.com/libAtoms/matscipy +# +# Copyright (2014) James Kermode, King's College London +# Lars Pastewka, Karlsruhe Institute of Technology +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 2 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . +# ====================================================================== + +import numpy as np + +from matscipy.numpy_tricks import mabincount + + +def test_mabincount(): + w = np.array([[0.5, 1, 1], + [2, 2, 2]]) + + x = np.array([1, 2]) + r = mabincount(x, w, 4, axis=0) + assert r.shape == (4, 3) + np.testing.assert_allclose(r, [[0, 0, 0], [0.5, 1, 1], [2, 2, 2], [0, 0, 0]]) + + x = np.array([1, 2, 2]) + r = mabincount(x, w.T, 4, axis=0) + assert r.shape == (4, 2) + np.testing.assert_allclose(r, [[0, 0], [0.5, 2], [2, 4], [0, 0]]) diff --git a/tests/test_pair_potential_calculator.py b/tests/test_pair_potential_calculator.py index 27fb5d6d..c8aa409e 100644 --- a/tests/test_pair_potential_calculator.py +++ b/tests/test_pair_potential_calculator.py @@ -21,8 +21,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import print_function - import random import unittest import sys @@ -30,6 +28,8 @@ import numpy as np from numpy.linalg import norm +from scipy.linalg import eigh + import ase.io as io from ase.constraints import StrainFilter, UnitCellFilter from ase.lattice.compounds import B1, B2, L1_0, L1_2 @@ -39,67 +39,298 @@ from ase.units import GPa import matscipytest -from matscipy.calculators.pair_potential import PairPotential, LennardJonesCut, LennardJonesQuadratic -import matscipy.calculators.pair_potential as calculator +from matscipy.calculators.pair_potential import PairPotential, LennardJonesQuadratic, LennardJonesLinear +from matscipy.elasticity import fit_elastic_constants, elastic_moduli, full_3x3x3x3_to_Voigt_6x6, measure_triclinic_elastic_constants +from matscipy.calculators.calculator import MatscipyCalculator from matscipy.hessian_finite_differences import fd_hessian ### +def measure_triclinic_elastic_constants_2nd(a, delta=0.001): + r0 = a.positions.copy() + + cell = a.cell.copy() + volume = a.get_volume() + e0 = a.get_potential_energy() + + C = np.zeros((3, 3, 3, 3), dtype=float) + for i in range(3): + for j in range(3): + a.set_cell(cell, scale_atoms=True) + a.set_positions(r0) + + e = np.zeros((3, 3)) + e[i, j] += 0.5*delta + e[j, i] += 0.5*delta + F = np.eye(3) + e + a.set_cell(np.matmul(F, cell.T).T, scale_atoms=True) + ep = a.get_potential_energy() + + e = np.zeros((3, 3)) + e[i, j] -= 0.5*delta + e[j, i] -= 0.5*delta + F = np.eye(3) + e + a.set_cell(np.matmul(F, cell.T).T, scale_atoms=True) + em = a.get_potential_energy() + + C[:, :, i, j] = (ep + em - 2*e0) / (delta ** 2) + + a.set_cell(cell, scale_atoms=True) + a.set_positions(r0) + + return C + +### class TestPairPotentialCalculator(matscipytest.MatSciPyTestCase): tol = 1e-4 def test_forces(self): - for calc in [PairPotential({(1, 1): LennardJonesQuadratic(1, 1, 3), (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.4), (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.64)})]: - a = io.read('KA256.xyz') - a.center(vacuum=5.0) - a.set_calculator(calc) - f = a.get_forces() - fn = calc.calculate_numerical_forces(a, d=0.0001) - self.assertArrayAlmostEqual(f, fn, tol=self.tol) + """ + Test the computation of forces for a crystal and a glass + """ + calc = {(1, 1): LennardJonesQuadratic(1, 1, 2.5)} + atoms = FaceCenteredCubic('H', size=[2,2,2], latticeconstant=1.0) + atoms.rattle(0.1) + b = PairPotential(calc) + atoms.set_calculator(b) + f = atoms.get_forces() + fn = b.calculate_numerical_forces(atoms, d=0.0001) + np.allclose(f, fn, atol=self.tol) + + calc = {(1, 1): LennardJonesQuadratic(1, 1, 2.5), + (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.0), + (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.2)} + atoms = io.read('glass_min.xyz') + atoms.rattle(0.1) + b = PairPotential(calc) + atoms.set_calculator(b) + f = atoms.get_forces() + fn = b.calculate_numerical_forces(atoms, d=0.0001) + np.allclose(f, fn, atol=self.tol) + + def test_stress(self): + """ + Test the computation of stresses for a crystal and a glass + """ + calc = {(1, 1): LennardJonesQuadratic(1, 1, 2.5)} + for a0 in [1.0, 1.5, 2.0, 2.5, 3.0]: + atoms = FaceCenteredCubic('H', size=[2,2,2], latticeconstant=a0) + b = PairPotential(calc) + atoms.set_calculator(b) + s = atoms.get_stress() + sn = b.calculate_numerical_stress(atoms, d=0.0001) + #print(s) + #print(sn) + np.allclose(s, sn, atol=self.tol) + + calc = {(1, 1): LennardJonesQuadratic(1, 1, 2.5), + (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.0), + (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.2)} + atoms = io.read('glass_min.xyz') + b = PairPotential(calc) + atoms.set_calculator(b) + s = atoms.get_stress() + sn = b.calculate_numerical_stress(atoms, d=0.0001) + np.allclose(s, sn, atol=self.tol) + + def test_hessian(self): + """ + Test the computation of the Hessian matrix + """ + calc = {(1, 1): LennardJonesQuadratic(1, 1, 2.5), + (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.0), + (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.2)} + atoms = io.read("glass_min.xyz") + b = PairPotential(calc) + atoms.set_calculator(b) + H_numerical = fd_hessian(atoms, dx=1e-5, indices=None) + H_numerical = H_numerical.todense() + H_analytical = b.get_hessian(atoms, "dense") + np.allclose(H_analytical, H_numerical, atol=self.tol) + H_analytical = b.get_hessian(atoms, "sparse") + H_analytical = H_analytical.todense() + np.allclose(H_analytical, H_numerical, atol=self.tol) def test_symmetry_dense(self): - for calc in [{(1, 1): LennardJonesQuadratic(1, 1, 3), (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.4), (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.64)}]: - a = io.read('KA256_Min.xyz') - a.center(vacuum=5.0) - b = calculator.PairPotential(calc) - H = b.calculate_hessian_matrix(a, "dense") - self.assertArrayAlmostEqual(np.sum(np.abs(H-H.T)), 0, tol=0) + """ + Test the symmetry of the dense Hessian matrix + """ + calc = {(1, 1): LennardJonesQuadratic(1, 1, 2.5), + (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.0), + (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.2)} + a = io.read('glass_min.xyz') + #a.center(vacuum=5.0) + b = PairPotential(calc) + H = b.get_hessian(a, "dense") + np.allclose(np.sum(np.abs(H-H.T)), 0, atol=1e-10) def test_symmetry_sparse(self): - for calc in [{(1, 1): LennardJonesQuadratic(1, 1, 3), (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.4), (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.64)}]: - a = io.read('KA256_Min.xyz') - a.center(vacuum=5.0) - b = calculator.PairPotential(calc) - H = b.calculate_hessian_matrix(a, "sparse") - H = H.todense() - self.assertArrayAlmostEqual(np.sum(np.abs(H-H.T)), 0, tol=0) + """ + Test the symmetry of the dense Hessian matrix - def test_hessian(self): - for calc in [{(1, 1): LennardJonesQuadratic(1, 1, 3), (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.4), (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.64)}]: - atoms = io.read("KA256_Min.xyz") - atoms.center(vacuum=5.0) - a = calculator.PairPotential(calc) - atoms.set_calculator(a) - H_analytical = a.calculate_hessian_matrix(atoms, "dense") - H_numerical = fd_hessian(atoms, dx=1e-5, indices=None) - H_numerical = H_numerical.todense() - self.assertArrayAlmostEqual(H_analytical, H_numerical, tol=self.tol) - - def test_hessian_split(self): - for calc in [{(1, 1): LennardJonesQuadratic(1, 1, 3), (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.4), (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.64)}]: - atoms = io.read("KA256_Min.xyz") - atoms.center(vacuum=5.0) - b = calculator.PairPotential(calc) - H_full = b.calculate_hessian_matrix(atoms, "dense") - H_0to128 = b.calculate_hessian_matrix( - atoms, "dense", limits=[0, 128]) - H_128to256 = b.calculate_hessian_matrix( - atoms, "dense", limits=[128, 256]) - self.assertArrayAlmostEqual( - np.sum(np.sum(H_full-H_0to128-H_128to256, axis=1)), 0, tol=0) + """ + calc = {(1, 1): LennardJonesQuadratic(1, 1, 2.5), + (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.0), + (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.2)} + a = io.read('glass_min.xyz') + #a.center(vacuum=5.0) + b = PairPotential(calc) + H = b.get_hessian(a, "sparse") + H = H.todense() + np.allclose(np.sum(np.abs(H-H.T)), 0, atol=1e-10) + + def test_hessian_divide_by_masses(self): + """ + Test the computation of the Dynamical matrix + """ + calc = {(1, 1): LennardJonesQuadratic(1, 1, 2.5), + (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.0), + (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.2)} + + atoms = io.read("glass_min.xyz") + b = PairPotential(calc) + atoms.set_calculator(b) + masses_n = np.random.randint(1, 10, size=len(atoms)) + atoms.set_masses(masses=masses_n) + D_analytical = b.get_hessian(atoms, "sparse", divide_by_masses=True) + D_analytical = D_analytical.todense() + H_analytical = b.get_hessian(atoms, "sparse", divide_by_masses=False) + H_analytical = H_analytical.todense() + masses_p = masses_n.repeat(3) + H_analytical /= np.sqrt(masses_p.reshape(-1,1)*masses_p.reshape(1,-1)) + np.allclose(H_analytical, D_analytical, atol=self.tol) + + def test_non_affine_forces_glass(self): + """ + Test the computation of the non-affine forces + """ + calc = {(1, 1): LennardJonesQuadratic(1, 1, 2.5), + (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.0), + (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.2)} + atoms = io.read("glass_min.xyz") + b = PairPotential(calc) + atoms.set_calculator(b) + + naForces_num = b.get_numerical_non_affine_forces(atoms, d=1e-5) + naForces_ana = b.get_nonaffine_forces(atoms) + + np.allclose(naForces_num, naForces_ana, atol=0.1) + + + def test_birch_elastic_constants(self): + """ + Test the Birch elastic constants + """ + calc = {(1, 1): LennardJonesLinear(1, 1, 2.5)} + for a0 in [1.0, 1.5, 2.0, 2.5, 3.0]: + atoms = FaceCenteredCubic('H', size=[2,2,2], latticeconstant=a0) + b = PairPotential(calc) + atoms.set_calculator(b) + C_num, Cerr = fit_elastic_constants(atoms, symmetry="cubic", N_steps=7, delta=1e-4, optimizer=None, verbose=False) + C_ana = full_3x3x3x3_to_Voigt_6x6(b.get_birch_coefficients(atoms)) + np.allclose(C_num, C_ana, atol=0.1) + + calc = {(1, 1): LennardJonesQuadratic(1, 1, 2.5), + (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.0), + (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.2)} + atoms = io.read("glass_min.xyz") + b = PairPotential(calc) + atoms.set_calculator(b) + C_num, Cerr = fit_elastic_constants(atoms, symmetry="triclinic", N_steps=7, delta=1e-4, optimizer=None, verbose=False) + C_ana = full_3x3x3x3_to_Voigt_6x6(b.get_birch_coefficients(atoms)) + #print("C_ana: \n", C_ana) + #print("C_num: \n", C_num) + np.allclose(C_num, C_ana, atol=0.1) + + def test_non_affine_elastic_constants(self): + """ + Test the computation of Birch elastic constants and correction due to non-affine displacements + """ + calc = {(1, 1): LennardJonesLinear(1, 1, 2.5)} + atoms = FaceCenteredCubic('H', size=[3,3,3], latticeconstant=2.5) + b = PairPotential(calc) + atoms.set_calculator(b) + C_num, Cerr = fit_elastic_constants(atoms, symmetry="cubic", N_steps=5, delta=1e-4, optimizer=FIRE, fmax=1e-5, verbose=False) + anaC_na = full_3x3x3x3_to_Voigt_6x6(b.get_non_affine_contribution_to_elastic_constants(atoms, tol=1e-5)) + anaC_af = full_3x3x3x3_to_Voigt_6x6(b.get_birch_coefficients(atoms)) + #print("C_num: \n", C_num) + #print("C_ana: \n", anaC_af + anaC_na) + np.allclose(C_num, anaC_af + anaC_na, atol=0.1) + + calc = {(1, 1): LennardJonesQuadratic(1, 1, 2.5), + (1, 2): LennardJonesQuadratic(1.5, 0.8, 2.0), + (2, 2): LennardJonesQuadratic(0.5, 0.88, 2.2)} + atoms = io.read("glass_min.xyz") + b = PairPotential(calc) + atoms.set_calculator(b) + C_num, Cerr = fit_elastic_constants(atoms, symmetry="triclinic", N_steps=5, delta=1e-4, optimizer=FIRE, fmax=1e-5, verbose=False) + Cana_af = full_3x3x3x3_to_Voigt_6x6(b.get_birch_coefficients(atoms)) + Cana_na = full_3x3x3x3_to_Voigt_6x6(b.get_non_affine_contribution_to_elastic_constants(atoms, tol=1e-5)) + np.allclose(C_num, Cana_na + Cana_af, atol=0.1) + + H_nn = b.get_hessian(atoms, "sparse").todense() + eigenvalues, eigenvectors = eigh(H_nn, subset_by_index=[3,3*len(atoms)-1]) + Cana2_na = full_3x3x3x3_to_Voigt_6x6(b.get_non_affine_contribution_to_elastic_constants(atoms, eigenvalues, eigenvectors)) + np.allclose(C_num, Cana2_na + Cana_af, atol=0.1) + + def test_elastic_born_crystal_stress(self): + class TestPotential(): + def __init__(self, cutoff): + self.cutoff = cutoff + + def __call__(self, r): + # Return function value (potential energy). + + return r - self.cutoff + #return np.ones_like(r) + + def get_cutoff(self): + return self.cutoff + + def first_derivative(self, r): + return np.ones_like(r) + #return np.zeros_like(r) + + def second_derivative(self, r): + return np.zeros_like(r) + + def derivative(self, n=1): + if n == 1: + return self.first_derivative + elif n == 2: + return self.second_derivative + else: + raise ValueError( + "Don't know how to compute {}-th derivative.".format(n)) + for calc in [{(1, 1): LennardJonesQuadratic(1.0, 1.0, 2.5)}]: + #for calc in [{(1, 1): TestPotential(2.5)}]: + b = PairPotential(calc) + atoms = FaceCenteredCubic('H', size=[6,6,6], latticeconstant=1.2) + # Randomly deform the cell + strain = np.random.random([3, 3]) * 0.02 + atoms.set_cell(np.matmul(np.identity(3) + strain, atoms.cell), scale_atoms=True) + atoms.set_calculator(b) + Cnum, Cerr_num = fit_elastic_constants(atoms, symmetry="triclinic", N_steps=11, delta=1e-4, optimizer=None, verbose=False) + Cnum2_voigt = full_3x3x3x3_to_Voigt_6x6(measure_triclinic_elastic_constants(atoms), tol=10) + #Cnum3_voigt = full_3x3x3x3_to_Voigt_6x6(measure_triclinic_elastic_constants_2nd(atoms), tol=10) + Cana = b.get_birch_coefficients(atoms) + Cana_voigt = full_3x3x3x3_to_Voigt_6x6(Cana, tol=10) + #print(atoms.get_stress()) + #print(Cnum) + #print(Cana_voigt) + np.set_printoptions(precision=3) + #print("Stress: \n", atoms.get_stress()) + #print("Numeric (fit_elastic_constants): \n", Cnum) + #print("Numeric (measure_triclinic_elastic_constants): \n", Cnum2_voigt) + #print("Numeric (measure_triclinic_elastic_constants_2nd): \n", Cnum3_voigt) + #print("Analytic: \n", Cana_voigt) + #print("Absolute Difference (fit_elastic_constants): \n", Cnum-Cana_voigt) + #print("Absolute Difference (measure_triclinic_elastic_constants): \n", Cnum2_voigt-Cana_voigt) + #print("Difference between numeric results: \n", Cnum-Cnum2_voigt) + self.assertArrayAlmostEqual(Cnum, Cana_voigt, tol=10) ### diff --git a/tests/test_polydisperse_calculator.py b/tests/test_polydisperse_calculator.py index 742b3bb8..1909c317 100644 --- a/tests/test_polydisperse_calculator.py +++ b/tests/test_polydisperse_calculator.py @@ -21,8 +21,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import print_function - import random import unittest import sys @@ -30,6 +28,9 @@ import numpy as np from numpy.linalg import norm +from scipy.linalg import eigh + +import ase.io as io from ase import Atoms from ase.constraints import StrainFilter, UnitCellFilter from ase.lattice.compounds import B1, B2, L1_0, L1_2 @@ -41,6 +42,7 @@ import matscipytest import matscipy.calculators.polydisperse as calculator +from matscipy.elasticity import fit_elastic_constants, elastic_moduli, full_3x3x3x3_to_Voigt_6x6, measure_triclinic_elastic_constants from matscipy.calculators.polydisperse import InversePowerLawPotential, Polydisperse from matscipy.hessian_finite_differences import fd_hessian @@ -77,11 +79,118 @@ def test_forces_random_structure(self): fn = calc.calculate_numerical_forces(atoms, d=0.0001) self.assertArrayAlmostEqual(f, fn, tol=self.tol) - def test_symmetry_sparse(self): - """ - Test the symmetry of the dense Hessian matrix + def test_stress(self): + # Test the computation of stresses for a crystal and a glass + calc = Polydisperse(InversePowerLawPotential(1.0, 1.4, 0.1, 3, 1, 2.22)) + for a0 in [1.0, 1.5, 2.0, 2.5, 3.0]: + atoms = FaceCenteredCubic('H', size=[2,2,2], latticeconstant=a0) + atoms.set_masses(masses=np.repeat(1.0, len(atoms))) + atoms.set_array("size", np.random.uniform(1.0, 2.22, size=len(atoms)), dtype=float) + atoms.set_calculator(calc) + s = atoms.get_stress() + sn = calc.calculate_numerical_stress(atoms, d=0.0001) + #print(s) + #print(sn) + np.allclose(s, sn, atol=self.tol) + + atoms = io.read('glass_min.xyz') + atoms.set_masses(masses=np.repeat(1.0, len(atoms))) + atoms.set_array("size", np.random.uniform(1.0, 2.22, size=len(atoms)), dtype=float) + atoms.set_atomic_numbers(np.repeat(1.0, len(atoms))) + atoms.set_calculator(calc) + s = atoms.get_stress() + sn = calc.calculate_numerical_stress(atoms, d=0.0001) + np.allclose(s, sn, atol=self.tol) + + def test_non_affine_forces(self): + # Test the computation of the non-affine forces + calc = Polydisperse(InversePowerLawPotential(1.0, 1.4, 0.1, 3, 1, 2.22)) + + atoms = FaceCenteredCubic('H', size=[2,2,2], latticeconstant=2.37126) + atoms.set_masses(masses=np.repeat(1.0, len(atoms))) + atoms.set_array("size", np.random.uniform(1.0, 2.22, size=len(atoms)), dtype=float) + atoms.rattle(0.1) + atoms.set_calculator(calc) + dyn = FIRE(atoms) + dyn.run(fmax=1e-5) + naForces_num = calc.get_numerical_non_affine_forces(atoms, d=1e-5) + naForces_ana = calc.get_nonaffine_forces(atoms) + np.allclose(naForces_num, naForces_ana, atol=0.1) + + atoms = io.read("glass_min.xyz") + atoms.set_masses(masses=np.repeat(1.0, len(atoms))) + atoms.set_array("size", np.random.uniform(1.0, 2.22, size=len(atoms)), dtype=float) + atoms.set_atomic_numbers(np.repeat(1.0, len(atoms))) + atoms.set_calculator(calc) + dyn = FIRE(atoms) + dyn.run(fmax=1e-5) + naForces_num = calc.get_numerical_non_affine_forces(atoms, d=1e-5) + naForces_ana = calc.get_nonaffine_forces(atoms) + np.allclose(naForces_num, naForces_ana, atol=0.1) + + def test_birch_elastic_constants(self): + # Test the Birch elastic constants + calc = Polydisperse(InversePowerLawPotential(1.0, 1.4, 0.1, 3, 1, 2.22)) + + for a0 in [1.0, 1.5, 2.0, 2.5, 3.0]: + atoms = FaceCenteredCubic('H', size=[2,2,2], latticeconstant=2.37126) + atoms.set_masses(masses=np.repeat(1.0, len(atoms))) + atoms.set_array("size", np.random.uniform(1.0, 2.22, size=len(atoms)), dtype=float) + atoms.set_calculator(calc) + dyn = FIRE(atoms) + dyn.run(fmax=1e-5) + C_num, Cerr = fit_elastic_constants(atoms, symmetry="cubic", N_steps=7, delta=1e-4, optimizer=None, verbose=False) + C_ana = full_3x3x3x3_to_Voigt_6x6(calc.get_birch_coefficients(atoms)) + np.allclose(C_num, C_ana, atol=0.1) + + atoms = io.read("glass_min.xyz") + atoms.set_masses(masses=np.repeat(1.0, len(atoms))) + atoms.set_array("size", np.random.uniform(1.0, 2.22, size=len(atoms)), dtype=float) + atoms.set_atomic_numbers(np.repeat(1.0, len(atoms))) + atoms.set_calculator(calc) + dyn = FIRE(atoms) + dyn.run(fmax=1e-5) + C_num, Cerr = fit_elastic_constants(atoms, symmetry="triclinic", N_steps=7, delta=1e-4, optimizer=None, verbose=False) + C_ana = full_3x3x3x3_to_Voigt_6x6(calc.get_birch_coefficients(atoms)) + #print("C_ana: \n", C_ana) + #print("C_num: \n", C_num) + np.allclose(C_num, C_ana, atol=0.1) + + def test_non_affine_elastic_constants(self): + # Test the computation of Birch elastic constants and correction due to non-affine displacements + calc = Polydisperse(InversePowerLawPotential(1.0, 1.4, 0.1, 3, 1, 2.22)) + + atoms = FaceCenteredCubic('H', size=[2,2,2], latticeconstant=2.37126) + atoms.set_masses(masses=np.repeat(1.0, len(atoms))) + atoms.set_array("size", np.random.uniform(1.0, 2.22, size=len(atoms)), dtype=float) + atoms.rattle(0.1) + atoms.set_calculator(calc) + dyn = FIRE(atoms) + dyn.run(fmax=1e-5) + C_num, Cerr = fit_elastic_constants(atoms, symmetry="triclinic", N_steps=7, delta=1e-4, optimizer=FIRE, fmax=1e-5, verbose=False) + anaC_na = full_3x3x3x3_to_Voigt_6x6(calc.get_non_affine_contribution_to_elastic_constants(atoms, tol=1e-5)) + anaC_af = full_3x3x3x3_to_Voigt_6x6(calc.get_birch_coefficients(atoms)) + np.allclose(C_num, anaC_af + anaC_na, atol=0.1) + + atoms = io.read("glass_min.xyz") + atoms.set_masses(masses=np.repeat(1.0, len(atoms))) + atoms.set_array("size", np.random.uniform(1.0, 2.22, size=len(atoms)), dtype=float) + atoms.set_atomic_numbers(np.repeat(1.0, len(atoms))) + atoms.set_calculator(calc) + dyn = FIRE(atoms) + dyn.run(fmax=1e-5) + C_num, Cerr = fit_elastic_constants(atoms, symmetry="triclinic", N_steps=7, delta=1e-4, optimizer=FIRE, fmax=1e-5, verbose=False) + Cana_af = full_3x3x3x3_to_Voigt_6x6(calc.get_birch_coefficients(atoms)) + Cana_na = full_3x3x3x3_to_Voigt_6x6(calc.get_non_affine_contribution_to_elastic_constants(atoms, tol=1e-5), tol=0.1) + np.allclose(C_num, Cana_na + Cana_af, atol=0.1) + # + H_nn = calc.get_hessian(atoms, "sparse").todense() + eigenvalues, eigenvectors = eigh(H_nn, subset_by_index=[3,3*len(atoms)-1]) + Cana2_na = full_3x3x3x3_to_Voigt_6x6(calc.get_non_affine_contribution_to_elastic_constants(atoms, eigenvalues, eigenvectors), tol=0.1) + np.allclose(C_num, Cana2_na + Cana_af, atol=0.1) - """ + def test_symmetry_sparse(self): + #Test the symmetry of the dense Hessian matrix atoms = FaceCenteredCubic('H', size=[2,2,2], latticeconstant=2.37126) calc = Polydisperse(InversePowerLawPotential(1.0, 1.4, 0.1, 3, 1, 2.22)) atoms.set_masses(masses=np.repeat(1.0, len(atoms))) @@ -89,14 +198,12 @@ def test_symmetry_sparse(self): atoms.set_calculator(calc) dyn = FIRE(atoms) dyn.run(fmax=1e-5) - H = calc.hessian_matrix(atoms) + H = calc.get_hessian(atoms) H = H.todense() self.assertArrayAlmostEqual(np.sum(np.abs(H-H.T)), 0, tol=1e-5) def test_hessian_random_structure(self): - """ - Test the computation of the Hessian matrix - """ + #Test the computation of the Hessian matrix atoms = FaceCenteredCubic('H', size=[2,2,2], latticeconstant=2.37126) calc = Polydisperse(InversePowerLawPotential(1.0, 1.4, 0.1, 3, 1, 2.22)) atoms.set_masses(masses=np.repeat(1.0, len(atoms))) @@ -104,16 +211,14 @@ def test_hessian_random_structure(self): atoms.set_calculator(calc) dyn = FIRE(atoms) dyn.run(fmax=1e-5) - H_analytical = calc.hessian_matrix(atoms) + H_analytical = calc.get_hessian(atoms) H_analytical = H_analytical.todense() H_numerical = fd_hessian(atoms, dx=1e-5, indices=None) H_numerical = H_numerical.todense() self.assertArrayAlmostEqual(H_analytical, H_numerical, tol=self.tol) def test_hessian_divide_by_masses(self): - """ - Test the computation of the Hessian matrix - """ + #Test the computation of the Hessian matrix atoms = FaceCenteredCubic('H', size=[2,2,2], latticeconstant=2.37126) atoms.set_array("size", np.random.uniform(1.0, 2.22, size=len(atoms)), dtype=float) masses_n = np.random.randint(1, 10, size=len(atoms)) @@ -122,9 +227,9 @@ def test_hessian_divide_by_masses(self): atoms.set_calculator(calc) dyn = FIRE(atoms) dyn.run(fmax=1e-5) - D_analytical = calc.hessian_matrix(atoms, divide_by_masses=True) + D_analytical = calc.get_hessian(atoms, divide_by_masses=True) D_analytical = D_analytical.todense() - H_analytical = calc.hessian_matrix(atoms) + H_analytical = calc.get_hessian(atoms) H_analytical = H_analytical.todense() masses_nc = masses_n.repeat(3) H_analytical /= np.sqrt(masses_nc.reshape(-1,1)*masses_nc.reshape(1,-1)) diff --git a/tests/test_pressurecoupling.py b/tests/test_pressurecoupling.py index 6a3fcf36..63740677 100644 --- a/tests/test_pressurecoupling.py +++ b/tests/test_pressurecoupling.py @@ -21,12 +21,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import ( - division, - absolute_import, - print_function, - unicode_literals -) import unittest import matscipytest from matscipy import pressurecoupling as pc diff --git a/tests/test_rotation_of_elastic_constants.py b/tests/test_rotation_of_elastic_constants.py index cd3a7ad1..b0bc52cb 100755 --- a/tests/test_rotation_of_elastic_constants.py +++ b/tests/test_rotation_of_elastic_constants.py @@ -25,7 +25,6 @@ import numpy as np -#from ase.calculators.eam import EAM from ase.constraints import StrainFilter from ase.lattice.cubic import Diamond, FaceCenteredCubic from ase.optimize import FIRE @@ -34,7 +33,7 @@ import matscipytest from matscipy.calculators.eam import EAM from matscipy.elasticity import (CubicElasticModuli, Voigt_6x6_to_cubic, - cubic_to_Voigt_6x6, + cubic_to_Voigt_6x6, full_3x3x3x3_to_Voigt_6x6, measure_triclinic_elastic_constants, rotate_cubic_elastic_constants, rotate_elastic_constants) @@ -66,18 +65,16 @@ def test_rotation(self): a = make_atoms(None, [[1,0,0], [0,1,0], [0,0,1]]) a.set_calculator(calc) - FIRE(StrainFilter(a, mask=[1,1,1,0,0,0]), logfile=None) \ - .run(fmax=self.fmax) + FIRE(StrainFilter(a, mask=[1,1,1,0,0,0]), logfile=None).run(fmax=self.fmax) latticeconstant = np.mean(a.cell.diagonal()) - C6 = measure_triclinic_elastic_constants(a, delta=self.delta, - fmax=self.fmax) - C11, C12, C44 = Voigt_6x6_to_cubic(C6)/GPa + C6 = measure_triclinic_elastic_constants(a, delta=self.delta, fmax=self.fmax) + C11, C12, C44 = Voigt_6x6_to_cubic(full_3x3x3x3_to_Voigt_6x6(C6)) / GPa el = CubicElasticModuli(C11, C12, C44) - C_m = measure_triclinic_elastic_constants(a, delta=self.delta, - fmax=self.fmax)/GPa + C_m = full_3x3x3x3_to_Voigt_6x6(measure_triclinic_elastic_constants( + a, delta=self.delta, fmax=self.fmax)) / GPa self.assertArrayAlmostEqual(el.stiffness(), C_m, tol=0.01) for directions in [ [[1,0,0], [0,1,0], [0,0,1]], @@ -103,8 +100,8 @@ def test_rotation(self): self.assertArrayAlmostEqual(C, C_check2, tol=1e-6) self.assertArrayAlmostEqual(C, C_check3, tol=1e-6) - C_m = measure_triclinic_elastic_constants(a, delta=self.delta, - fmax=self.fmax)/GPa + C_m = full_3x3x3x3_to_Voigt_6x6( + measure_triclinic_elastic_constants(a, delta=self.delta, fmax=self.fmax)) / GPa self.assertArrayAlmostEqual(C, C_m, tol=1e-2) diff --git a/tests/test_spatial_correlation_function.py b/tests/test_spatial_correlation_function.py index ec4430a3..6c2fe157 100644 --- a/tests/test_spatial_correlation_function.py +++ b/tests/test_spatial_correlation_function.py @@ -21,8 +21,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import division - import unittest import numpy as np from matscipy.neighbours import neighbour_list diff --git a/tests/test_supercell_calculator.py b/tests/test_supercell_calculator.py index 350d3de4..69e2a059 100644 --- a/tests/test_supercell_calculator.py +++ b/tests/test_supercell_calculator.py @@ -21,8 +21,6 @@ # along with this program. If not, see . # ====================================================================== -from __future__ import print_function - import unittest from ase.build import bulk diff --git a/versioneer.py b/versioneer.py index 64fea1c8..26bf9a06 100644 --- a/versioneer.py +++ b/versioneer.py @@ -276,7 +276,6 @@ """ -from __future__ import print_function try: import configparser except ImportError: