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110
Dockerfile
110
Dockerfile
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@ -1,112 +1,24 @@
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# Get the base Python image
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FROM alpine:edge AS builder
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# Variables
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ARG branch="devel"
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ARG login="" password=""
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ARG folder=/opt/msspec user=msspec
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FROM python:latest
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# Install system dependencies
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# tools
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RUN apk add bash git make gfortran python3 py3-numpy-f2py
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# headers
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RUN apk add python3-dev lapack-dev musl-dev hdf5-dev cairo-dev
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# python packages
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RUN apk add py3-virtualenv py3-pip py3-numpy-dev py3-h5py py3-lxml py3-matplotlib \
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py3-numpy py3-pandas py3-cairo py3-scipy py3-setuptools_scm \
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py3-terminaltables ipython
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RUN apk add --no-cache -X http://dl-cdn.alpinelinux.org/alpine/edge/community py3-wxpython
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#RUN pip install ase pint terminaltables ipython
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# for GUI
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RUN apk add ttf-droid adwaita-icon-theme
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RUN apk add build-base
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# Fetch the code
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RUN mkdir -p ${folder}/code
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WORKDIR ${folder}/code
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RUN git clone --branch ${branch} https://${login}:${password}@git.ipr.univ-rennes1.fr/epsi/msspec_python3.git .
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RUN virtualenv --system-site-packages ${folder}/.local/src/msspec_venv
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RUN make pybinding PYTHON=python3 VENV_PATH=${folder}/.local/src/msspec_venv VERBOSE=1
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RUN make -C src sdist PYTHON=python3 VENV_PATH=${folder}/.local/src/msspec_venv VERBOSE=1
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RUN make -C src frontend PYTHON=python3 VENV_PATH=${folder}/.local/src/msspec_venv VERBOSE=1
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RUN source ${folder}/.local/src/msspec_venv/bin/activate && pip install src/dist/msspec*tar.gz
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# Build
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#RUN make pybinding NO_VENV=1 PYTHON=python3 VERBOSE=1
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#RUN make -C src sdist PYTHON=python3 NO_VENV=1 VENV_PATH=${folder}/.local/src/msspec_venv
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#&& \
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# pip install src/dist/msspec*tar.gz
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RUN apt-get update && apt-get install -y virtualenv gfortran libgtk-3-dev nano
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# Add a non-privileged user
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#RUN adduser -D -s /bin/bash -h ${folder} ${user}
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RUN useradd -ms /bin/bash -d /opt/msspec msspec
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# Set the working directory in the container
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#USER ${user}
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USER msspec
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RUN mkdir -p /opt/msspec/code
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WORKDIR /opt/msspec/code
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#RUN virtualenv --system-site-packages ${folder}/.local/src/msspec_venv
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#RUN source ${folder}/.local/src/msspec_venv/bin/activate && pip install src/dist/msspec*.tar.gz
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#RUN make -C src frontend PYTHON=python3 NO_VENV=1 VENV_PATH=${folder}/.local/src/msspec_venv
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# Fetch the code
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RUN git clone https://git.ipr.univ-rennes1.fr/epsi/msspec_python3.git .
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#COPY --chown=msspec:msspec . .
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FROM alpine:edge
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# Variables
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ARG folder=/opt/msspec user=msspec
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# Install system dependencies
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RUN apk add --no-cache -X http://dl-cdn.alpinelinux.org/alpine/edge/community \
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# hdf5-hl cairo openblas lapack libxml2 libxslt libzlf wxwidgets-gtk3 openjpeg libimagequant \
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nano \
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py3-virtualenv \
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lapack \
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bash \
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# git \
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# make \
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# gfortran \
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python3 \
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# ttf-droid \
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ttf-liberation \
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adwaita-xfce-icon-theme \
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# python3-dev \
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# lapack-dev \
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# musl-dev \
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# py3-virtualenv \
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py3-pip \
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# py3-numpy-dev \
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py3-h5py \
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py3-lxml \
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py3-matplotlib \
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py3-numpy \
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py3-pandas \
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py3-cairo \
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py3-scipy \
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py3-setuptools_scm \
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py3-wxpython \
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py3-terminaltables \
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py3-bayesian-optimization \
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# Add a non-privileged user
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&& adduser -D -s /bin/bash -h ${folder} ${user}
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# Set the working directory in the container
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USER ${user}
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WORKDIR ${folder}
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# Install msspec
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#COPY --from=builder ${folder}/.local ${folder}/.local
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#COPY --from=builder /usr/lib/python3.10/site-packages /usr/lib/python3.10/site-packages
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COPY --from=builder ${folder}/code/src/dist/msspec*tar.gz msspec.tar.gz
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RUN virtualenv --system-site-packages .local/src/msspec_venv && \
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. .local/src/msspec_venv/bin/activate && \
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pip install msspec.tar.gz && \
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pip install ipython && \
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pip cache purge && \
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rm -f msspec.tar.gz && \
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mkdir -p .local/bin
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COPY --from=builder /root/.local/bin/msspec .local/bin/msspec
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ENV PATH=${folder}/.local/bin:$PATH
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ENV PATH=/opt/msspec/.local/bin:$PATH
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RUN make install VERBOSE=1
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# Run the msspec frontend command on startup
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ENTRYPOINT ["msspec"]
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|
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@ -13,9 +13,9 @@ pipeline {
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}
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stage('Syncing website...') {
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steps {
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echo 'Syncing website only in master branch, not here in devel branch...'
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// echo 'Syncing website...'
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// sh 'rm -rf $HOME/www/*'
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// sh 'cp -a ./doc/build/html/* $HOME/www/'
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sh 'cp -a ./doc/build/html/* $HOME/www/'
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}
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}
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|
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40
Makefile
40
Makefile
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@ -1,7 +1,7 @@
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include src/options.mk
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.PHONY: pybinding install devel venv doc clean _attrdict
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.PHONY: pybinding install devel venv doc clean
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pybinding:
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@ -11,20 +11,19 @@ pybinding:
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venv:
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ifeq ($(NO_VENV),0)
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@virtualenv --python=$(PYTHON_EXE) --prompt="(msspec-$(VERSION)) " $(VENV_PATH)
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$(INSIDE_VENV) python -m ensurepip --upgrade
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$(INSIDE_VENV) \
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wget https://bootstrap.pypa.io/get-pip.py && \
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python get-pip.py && \
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pip install --upgrade setuptools && \
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pip install -r src/pip.freeze && \
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rm -f get-pip.py
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endif
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# wget https://bootstrap.pypa.io/get-pip.py && \
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# python get-pip.py && \
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# rm -f get-pip.py
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# pip install --upgrade setuptools && \
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# pip install -r src/pip.freeze && \
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install: venv pybinding wx
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@+$(INSIDE_VENV) $(MAKE) -C src sdist
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@+$(INSIDE_VENV) $(MAKE) -C src frontend
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@+$(INSIDE_VENV) pip install src/dist/msspec-$(VERSION)*.whl
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@+$(INSIDE_VENV) pip install src/dist/msspec-$(VERSION).tar.gz
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@echo "Do not forget to check that $(INSTALL_PREFIX)/bin is set in your \$$PATH"
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@ -37,34 +36,21 @@ light: VENV_PATH = ./_venv
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light: venv
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@$(INSIDE_VENV) pip install src/
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nogui: VENV_PATH = ./_venv
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nogui: venv
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@$(INSIDE_VENV) pip install --no-cache-dir --upgrade -r src/pip.freeze
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@$(INSIDE_VENV) pip install -e src/
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@+$(INSIDE_VENV) $(MAKE) -C src pybinding
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_attrdict:
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# Check if virtualenv python version > 3.3.0
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# If so, install the patched version of attrdict used to build the version 4.2.0 of wxPython
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@$(INSIDE_VENV) if `python -c "import sys; exit(sys.version_info > (3,3))"`; then \
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pip install --no-cache attrdict; \
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else \
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pip install thirdparty/attrdict-2.0.1.tar.gz; \
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fi
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_build_wx/wxPython.target: _attrdict
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_build_wx/wxPython.target:
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@$(INSIDE_VENV) echo "Building wxPython for your `python --version 2>&1` under Linux $(DISTRO_RELEASE)..."
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# Create a folder to build wx into
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@mkdir -p _build_wx
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@$(INSIDE_VENV) pip install attrdict sip
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# TODO: attrdict is no longer compatible with collections package. The build will fail
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# download the wheel or the source if it cannot find a wheel
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$(INSIDE_VENV) cd _build_wx && pip download -f https://extras.wxpython.org/wxPython4/extras/linux/gtk3/$(DISTRO_RELEASE) wxPython
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@$(INSIDE_VENV) cd _build_wx && pip download -f https://extras.wxpython.org/wxPython4/extras/linux/gtk3/$(DISTRO_RELEASE) wxPython
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# Build the source if a tar.gz was downloaded
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@$(INSIDE_VENV) cd _build_wx && \
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if [ -e wxPython*.tar.gz ]; then \
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tar -x --skip-old-files -vzf wxPython*.tar.gz; \
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cd `ls -d wxPython*/`; \
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pip install requests sip; \
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pip install requests; \
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python build.py dox etg --nodoc sip build bdist_wheel; \
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ln -sf `readlink -f dist/wxPython*.whl` ../; \
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fi;
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|
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@ -18,8 +18,7 @@ for zi, z0 in enumerate(all_z):
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calc.set_atoms(cluster)
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# Compute
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data = calc.get_theta_phi_scan(level='1s', kinetic_energy=723, data=data,
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malloc={'NPH_M': 8000})
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data = calc.get_theta_phi_scan(level='1s', kinetic_energy=723, data=data)
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dset = data[-1]
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dset.title = "{:d}) z = {:.2f} angstroms".format(zi, z0)
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|
|
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@ -0,0 +1,6 @@
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recursive-include msspec *.so
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recursive-include . SConstruct
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include setup_requirements.txt
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include requirements.txt
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include pip.freeze
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include VERSION
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13
src/Makefile
13
src/Makefile
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@ -9,15 +9,16 @@ sdist: dist/msspec-$(VERSION).tar.gz
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frontend: $(INSTALL_PREFIX)/bin/msspec
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dist/msspec-$(VERSION).tar.gz: msspec/VERSION
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dist/msspec-$(VERSION).tar.gz: VERSION
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@echo "Creating Python source distribution..."
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@+$(INSIDE_VENV) pip install build && python -m build
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@python setup.py sdist
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$(INSTALL_PREFIX)/bin/msspec: msspec.sh.template msspec/VERSION
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$(INSTALL_PREFIX)/bin/msspec: msspec.sh.template VERSION
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@echo "Installing frontend command..."
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||||
@mkdir -p $(dir $@)
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||||
@cat $< | sed -e 's#__VENV_PATH__#$(VENV_PATH)#' > $@
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||||
@cat $< | sed -e 's/__VERSION__/$(VERSION)/' -e 's#__VENV_PATH__#$(VENV_PATH)#' > $@
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||||
#@cat $< | sed 's/__VERSION__/$(VERSION)/' > $@
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@chmod 755 $@
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||||
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||||
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@ -25,7 +26,7 @@ pybinding:
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@echo "Building Python binding for phagen and spec..."
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@+$(MAKE) -C msspec/phagen/fortran all
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@+$(MAKE) -C msspec/spec/fortran all
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||||
@echo "$(VERSION)" > msspec/VERSION
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||||
@echo "$(VERSION)" > VERSION
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results: msspec/results.txt
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@ -53,7 +54,7 @@ clean::
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# remove previous sdist
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@rm -rf dist
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@rm -rf *.egg*
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@rm -f msspec/VERSION
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@rm -f VERSION
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help:
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|
|
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@ -2,11 +2,12 @@
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|||
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SCRIPT_PATH="$0"
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SCRIPT_NAME=$(basename "$SCRIPT_PATH")
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VERSION="__VERSION__"
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VENV_PATH="__VENV_PATH__"
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||||
# Check venv path
|
||||
if ! [ -d "$VENV_PATH" ]; then
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||||
echo "ERROR: Unable to find msspec!!"
|
||||
echo "ERROR: Unable to find version $VERSION of msspec!!"
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||||
exit 1
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fi
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@ -14,10 +15,6 @@ launch_script() {
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. "$VENV_PATH/bin/activate" && python "$@"
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}
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show_version () {
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. "$VENV_PATH/bin/activate" && python -c "import msspec; print(msspec.__version__)"
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}
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||||
|
||||
show_help () {
|
||||
echo "Usage: 1) $SCRIPT_NAME -p [PYTHON OPTIONS] SCRIPT [ARGUMENTS...]"
|
||||
echo " 2) $SCRIPT_NAME [-l FILE | -i | -h]"
|
||||
|
|
@ -95,7 +92,7 @@ while getopts "hvil:p:eu" option; do
|
|||
;;
|
||||
u) uninstall
|
||||
;;
|
||||
v) show_version
|
||||
v) echo $VERSION
|
||||
;;
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||||
*|h) show_help
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||||
;;
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
|
|
@ -17,8 +16,8 @@
|
|||
# along with this msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/__init__.py
|
||||
# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
|
||||
# Committed by : sylvain tricot <sylvain.tricot@univ-rennes1.fr>
|
||||
# Last modified: ven. 10 avril 2020 17:22:12
|
||||
# Committed by : "Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>"
|
||||
|
||||
|
||||
import ase
|
||||
|
|
|
|||
|
|
@ -1,25 +1,5 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
# This file is part of msspec.
|
||||
#
|
||||
# msspec 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 3 of the License, or
|
||||
# (at your option) any later version.
|
||||
# msspec 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 msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/calcio.py
|
||||
# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
|
||||
# Committed by : sylvain tricot <sylvain.tricot@univ-rennes1.fr>
|
||||
|
||||
# vim: set et ts=4 sw=4 fdm=indent mouse=a cc=+1 tw=80:
|
||||
|
||||
"""
|
||||
Module calcio
|
||||
|
|
@ -930,7 +910,7 @@ class SpecIO(object):
|
|||
if content != old_content:
|
||||
with open(filename, 'w') as fd:
|
||||
fd.write(content)
|
||||
LOGGER.debug("Writing Spec input file written in {}".format(filename))
|
||||
LOGGER.debug(f"Writing Spec input file written in {filename}")
|
||||
modified = True
|
||||
|
||||
return modified
|
||||
|
|
@ -1275,13 +1255,13 @@ class CompCurveIO(object):
|
|||
data = []
|
||||
for i in range(1, 13):
|
||||
#data.append(np.loadtxt(prefix + f'{i:02d}' + '.txt')[-1])
|
||||
results = np.loadtxt(prefix + '{:02d}'.format(i) + '.txt')
|
||||
results = np.loadtxt(prefix + f'{i:02d}' + '.txt')
|
||||
results = results.reshape((-1, 2))
|
||||
data.append(results[index,1])
|
||||
suffix = 'ren'
|
||||
exp = {'int': None, 'ren': None, 'chi': None, 'cdf': None}
|
||||
exp_ren = np.loadtxt(os.path.join('exp', 'div',
|
||||
'experiment_{}.txt'.format(suffix)))
|
||||
f'experiment_{suffix}.txt'))
|
||||
calc_ren = np.loadtxt(os.path.join('calc', 'div',
|
||||
'calculation{:d}_{}.txt'.format(index,suffix)))
|
||||
f'calculation{index:d}_{suffix}.txt'))
|
||||
return data, exp_ren, calc_ren
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
|
|
@ -17,8 +16,8 @@
|
|||
# along with this msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/calculator.py
|
||||
# Last modified: Tue, 25 Oct 2022 16:21:38 +0200
|
||||
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr> 1666707698 +0200
|
||||
# Last modified: ven. 10 avril 2020 17:19:24
|
||||
# Committed by : "Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>"
|
||||
|
||||
|
||||
"""
|
||||
|
|
@ -97,7 +96,6 @@ from msspec.spec.fortran import _eig_mi
|
|||
from msspec.spec.fortran import _eig_pw
|
||||
from msspec.spec.fortran import _phd_mi_noso_nosp_nosym
|
||||
from msspec.spec.fortran import _phd_se_noso_nosp_nosym
|
||||
from msspec.spec.fortran import _phd_ce_noso_nosp_nosym
|
||||
from msspec.spec.fortran import _comp_curves
|
||||
from msspec.utils import get_atom_index
|
||||
|
||||
|
|
@ -406,8 +404,6 @@ class _MSCALCULATOR(Calculator):
|
|||
do_spec = _phd_se_noso_nosp_nosym.run
|
||||
elif self.global_parameters.algorithm == 'inversion':
|
||||
do_spec = _phd_mi_noso_nosp_nosym.run
|
||||
elif self.global_parameters.algorithm == 'correlation':
|
||||
do_spec = _phd_ce_noso_nosp_nosym.run
|
||||
else:
|
||||
LOGGER.error("\'{}\' spectroscopy with \'{}\' algorithm is not "
|
||||
"an allowed combination.".format(self.global_parameters.spectroscopy,
|
||||
|
|
@ -749,7 +745,7 @@ class _PED(_MSCALCULATOR):
|
|||
|
||||
view = dset.add_view("E = {:.2f} eV".format(ke), title=title,
|
||||
xlabel=xlabel, ylabel=ylabel,
|
||||
projection='stereo', colorbar=True, autoscale=False)
|
||||
projection='stereo', colorbar=True, autoscale=True)
|
||||
view.select('theta', 'phi', 'cross_section')
|
||||
|
||||
|
||||
|
|
@ -1136,7 +1132,7 @@ class RFACTOR(object):
|
|||
for i in range(noif):
|
||||
X, Y = args[2*i], args[2*i+1]
|
||||
fname = os.path.join('calc',
|
||||
'calculation{:d}.txt'.format(self.stack_count))
|
||||
f'calculation{self.stack_count:d}.txt')
|
||||
# And save to the working space
|
||||
np.savetxt(fname, np.transpose([X, Y]))
|
||||
self.stack_count += 1
|
||||
|
|
@ -1144,7 +1140,7 @@ class RFACTOR(object):
|
|||
# Update the list of input calculation files
|
||||
self._params.calc_filename = []
|
||||
for i in range(self.stack_count):
|
||||
fname = os.path.join('calc', 'calculation{:d}.txt'.format(i))
|
||||
fname = os.path.join('calc', f'calculation{i:d}.txt')
|
||||
self._params.calc_filename.append(fname)
|
||||
|
||||
# Write the input file
|
||||
|
|
@ -1239,23 +1235,23 @@ class RFACTOR(object):
|
|||
dset_values.x, dset_values.yref = exp_data.T
|
||||
# Append the calculated values
|
||||
ycalc = calc_data[:,1]
|
||||
dset_values.add_columns(**{"calc{:d}".format(i): ycalc})
|
||||
dset_rfc.add_columns(**{'variable_set{:d}'.format(i): rfc})
|
||||
dset_values.add_columns(**{f"calc{i:d}": ycalc})
|
||||
dset_rfc.add_columns(**{f'variable_set{i:d}': rfc})
|
||||
|
||||
# Plot the curves
|
||||
view_values.select('x', 'yref', legend='Reference values')
|
||||
title = ''
|
||||
for k,v in self.best_values.items():
|
||||
title += '{}={} '.format(k, v)
|
||||
view_values.select('x', "calc{:d}".format(self.index),
|
||||
title += f'{k}={v} '
|
||||
view_values.select('x', f"calc{self.index:d}",
|
||||
legend="Best calculated values")
|
||||
view_values.set_plot_options(title=title)
|
||||
|
||||
view_results.select('counts')
|
||||
|
||||
for i in range(self.stack_count):
|
||||
view_rfc.select('rfactor_number', 'variable_set{:d}'.format(i),
|
||||
legend="variables set #{:d}".format(i))
|
||||
view_rfc.select('rfactor_number', f'variable_set{i:d}',
|
||||
legend=f"variables set #{i:d}")
|
||||
# Save the parameters
|
||||
for p in self.get_parameters():
|
||||
bundle = {'group': str(p.group),
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
|
|
@ -19,8 +18,8 @@
|
|||
# along with msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/cli.py
|
||||
# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
|
||||
# Committed by : sylvain tricot <sylvain.tricot@univ-rennes1.fr>
|
||||
# Last modified: jeu. 04 juin 2020 16:54:12
|
||||
# Committed by : "Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>"
|
||||
|
||||
|
||||
import sys
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
|
|
@ -19,8 +18,8 @@
|
|||
# along with this msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/create_tests_results.py
|
||||
# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
|
||||
# Committed by : sylvain tricot <sylvain.tricot@univ-rennes1.fr>
|
||||
# Last modified: ven. 10 avril 2020 17:29:16
|
||||
# Committed by : "Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>"
|
||||
|
||||
|
||||
from msspec.tests import create_tests_results
|
||||
|
|
|
|||
|
|
@ -1,24 +1,5 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
# This file is part of msspec.
|
||||
#
|
||||
# msspec 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 3 of the License, or
|
||||
# (at your option) any later version.
|
||||
# msspec 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 msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/data/__init__.py
|
||||
# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
|
||||
# Committed by : sylvain tricot <sylvain.tricot@univ-rennes1.fr>
|
||||
# -*- encoding: utf-8 -*-
|
||||
# vim: set fdm=indent ts=4 sw=4 sts=4 et ai tw=80 cc=+0 mouse=a nu : #
|
||||
|
||||
|
||||
from .electron_be import electron_be
|
||||
|
|
|
|||
|
|
@ -1,24 +1,4 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
# This file is part of msspec.
|
||||
#
|
||||
# msspec 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 3 of the License, or
|
||||
# (at your option) any later version.
|
||||
# msspec 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 msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/data/electron_be.py
|
||||
# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
|
||||
# Committed by : sylvain tricot <sylvain.tricot@univ-rennes1.fr>
|
||||
|
||||
"""
|
||||
Module electron_be
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
|
|
@ -17,8 +16,8 @@
|
|||
# along with this msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/iodata.py
|
||||
# Last modified: Tue, 22 Oct 2024 12:39:54 +0200
|
||||
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes.fr>
|
||||
# Last modified: ven. 10 avril 2020 17:23:11
|
||||
# Committed by : "Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>"
|
||||
|
||||
|
||||
"""
|
||||
|
|
@ -79,26 +78,19 @@ import ase.io
|
|||
from ase.io.extxyz import read_xyz, write_xyz
|
||||
import h5py
|
||||
import numpy as np
|
||||
import wx.grid
|
||||
from lxml import etree
|
||||
from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as FigureCanvas
|
||||
#from matplotlib.backends.backend_wxagg import FigureCanvasWx as FigureCanvas
|
||||
from matplotlib.backends.backend_agg import FigureCanvasAgg
|
||||
#from matplotlib.backends.backend_cairo import FigureCanvasCairo as FigureCanvasAgg
|
||||
from matplotlib.backends.backend_wxagg import NavigationToolbar2WxAgg
|
||||
from matplotlib.figure import Figure
|
||||
from terminaltables import AsciiTable
|
||||
|
||||
import msspec
|
||||
from msspec.msspecgui.msspec.gui.clusterviewer import ClusterViewer
|
||||
from msspec.misc import LOGGER
|
||||
|
||||
try:
|
||||
import wx.grid
|
||||
from matplotlib.backends.backend_wxagg import FigureCanvasWxAgg as FigureCanvas
|
||||
from matplotlib.backends.backend_wxagg import NavigationToolbar2WxAgg
|
||||
from msspec.msspecgui.msspec.gui.clusterviewer import ClusterViewer
|
||||
has_gui = True
|
||||
except ImportError:
|
||||
LOGGER.warning('No modules for GUI')
|
||||
has_gui = False
|
||||
|
||||
|
||||
def cols2matrix(x, y, z, nx=88*1+1, ny=360*1+1):
|
||||
# mix the values of existing theta and new theta and return the
|
||||
|
|
@ -450,24 +442,24 @@ class DataSet(object):
|
|||
for k, v in parameters.items():
|
||||
if k == 'Cluster':
|
||||
continue
|
||||
s += "# {}:\n".format(k)
|
||||
s += f"# {k}:\n"
|
||||
if not(isinstance(v, list)):
|
||||
v = [v,]
|
||||
for p in v:
|
||||
s += "# {} = {} {}\n".format(p['name'], p['value'], p['unit'])
|
||||
s += f"# {p['name']} = {p['value']} {p['unit']}\n"
|
||||
return s
|
||||
|
||||
colnames = self.columns()
|
||||
with open(filename, mode) as fd:
|
||||
# write the date and time of export
|
||||
now = datetime.now()
|
||||
fd.write("# Data exported on {}\n".format(now))
|
||||
fd.write(f"# Data exported on {now}\n")
|
||||
fd.write(rule)
|
||||
|
||||
# Append notes
|
||||
fd.write("# NOTES:\n")
|
||||
for line in self.notes.split('\n'):
|
||||
fd.write("# {}\n".format(line))
|
||||
fd.write(f"# {line}\n")
|
||||
fd.write(rule)
|
||||
|
||||
# Append parameters
|
||||
|
|
@ -803,17 +795,11 @@ class Data(object):
|
|||
"""Pops up a grphical window to show all the defined views of the Data object.
|
||||
|
||||
"""
|
||||
if has_gui:
|
||||
app = wx.App(False)
|
||||
app.SetAppName('MsSpec Data Viewer')
|
||||
frame = _DataWindow(self)
|
||||
frame.Show(True)
|
||||
app.MainLoop()
|
||||
else:
|
||||
print('**** INFORMATION ****')
|
||||
print('You can not use the Data.view() method since ther is no')
|
||||
print('graphical user interface available in this version of MsSpec.')
|
||||
print("Install WxPython if you need it or use Data.export(...) method instead.")
|
||||
app = wx.App(False)
|
||||
app.SetAppName('MsSpec Data Viewer')
|
||||
frame = _DataWindow(self)
|
||||
frame.Show(True)
|
||||
app.MainLoop()
|
||||
|
||||
|
||||
class _DataSetView(object):
|
||||
|
|
@ -898,18 +884,15 @@ class _DataSetView(object):
|
|||
R = np.sin(np.radians(theta))
|
||||
R_ticks = np.sin(np.radians(theta_ticks))
|
||||
elif proj == 'stereo':
|
||||
#R = 2 * np.tan(np.radians(theta/2.))
|
||||
#R_ticks = 2 * np.tan(np.radians(theta_ticks/2.))
|
||||
R = theta/90.
|
||||
R_ticks = theta_ticks/90.
|
||||
R = 2 * np.tan(np.radians(theta/2.))
|
||||
R_ticks = 2 * np.tan(np.radians(theta_ticks/2.))
|
||||
#R = np.tan(np.radians(theta/2.))
|
||||
X, Y = np.meshgrid(np.radians(phi), R)
|
||||
im = axes.pcolormesh(X, Y, Xsec, shading='gouraud')
|
||||
im = axes.pcolormesh(X, Y, Xsec)
|
||||
axes.set_yticks(R_ticks)
|
||||
axes.set_yticklabels(theta_ticks)
|
||||
|
||||
cbar = figure.colorbar(im)
|
||||
#im.set_clim(0, 0.0275)
|
||||
figure.colorbar(im)
|
||||
|
||||
elif proj == 'polar':
|
||||
values[0] = np.radians(values[0])
|
||||
|
|
@ -932,7 +915,6 @@ class _DataSetView(object):
|
|||
axes.set_ylabel(opts['ylabel'])
|
||||
axes.set_xlim(*opts['xlim'])
|
||||
axes.set_ylim(*opts['ylim'])
|
||||
#axes.set_axis_off()
|
||||
#axes.set_pickradius(5)
|
||||
if label:
|
||||
axes.legend()
|
||||
|
|
@ -1023,426 +1005,425 @@ class _DataSetView(object):
|
|||
s += '\tconditions : %s\n' % str(self._selection_conditions)
|
||||
return s
|
||||
|
||||
if has_gui:
|
||||
class _GridWindow(wx.Frame):
|
||||
def __init__(self, dset, parent=None):
|
||||
title = 'Data: ' + dset.title
|
||||
wx.Frame.__init__(self, parent, title=title, size=(640, 480))
|
||||
self.create_grid(dset)
|
||||
class _GridWindow(wx.Frame):
|
||||
def __init__(self, dset, parent=None):
|
||||
title = 'Data: ' + dset.title
|
||||
wx.Frame.__init__(self, parent, title=title, size=(640, 480))
|
||||
self.create_grid(dset)
|
||||
|
||||
def create_grid(self, dset):
|
||||
grid = wx.grid.Grid(self, -1)
|
||||
grid.CreateGrid(len(dset), len(dset.columns()))
|
||||
for ic, c in enumerate(dset.columns()):
|
||||
grid.SetColLabelValue(ic, c)
|
||||
for iv, v in enumerate(dset[c]):
|
||||
grid.SetCellValue(iv, ic, str(v))
|
||||
def create_grid(self, dset):
|
||||
grid = wx.grid.Grid(self, -1)
|
||||
grid.CreateGrid(len(dset), len(dset.columns()))
|
||||
for ic, c in enumerate(dset.columns()):
|
||||
grid.SetColLabelValue(ic, c)
|
||||
for iv, v in enumerate(dset[c]):
|
||||
grid.SetCellValue(iv, ic, str(v))
|
||||
|
||||
class _ParametersWindow(wx.Frame):
|
||||
def __init__(self, dset, parent=None):
|
||||
title = 'Parameters: ' + dset.title
|
||||
wx.Frame.__init__(self, parent, title=title, size=(400, 480))
|
||||
self.create_tree(dset)
|
||||
class _ParametersWindow(wx.Frame):
|
||||
def __init__(self, dset, parent=None):
|
||||
title = 'Parameters: ' + dset.title
|
||||
wx.Frame.__init__(self, parent, title=title, size=(400, 480))
|
||||
self.create_tree(dset)
|
||||
|
||||
def create_tree(self, dset):
|
||||
datatree = {}
|
||||
for p in dset.parameters():
|
||||
is_hidden = p.get('hidden', "False")
|
||||
if is_hidden == "True":
|
||||
continue
|
||||
group = datatree.get(p['group'], [])
|
||||
#strval = str(p['value'] * p['unit'] if p['unit'] else p['value'])
|
||||
#group.append("{:s} = {:s}".format(p['name'], strval))
|
||||
group.append("{} = {} {}".format(p['name'], p['value'], p['unit']))
|
||||
datatree[p['group']] = group
|
||||
def create_tree(self, dset):
|
||||
datatree = {}
|
||||
for p in dset.parameters():
|
||||
is_hidden = p.get('hidden', "False")
|
||||
if is_hidden == "True":
|
||||
continue
|
||||
group = datatree.get(p['group'], [])
|
||||
#strval = str(p['value'] * p['unit'] if p['unit'] else p['value'])
|
||||
#group.append("{:s} = {:s}".format(p['name'], strval))
|
||||
group.append("{} = {} {}".format(p['name'], p['value'], p['unit']))
|
||||
datatree[p['group']] = group
|
||||
|
||||
tree = wx.TreeCtrl(self, -1)
|
||||
root = tree.AddRoot('Parameters')
|
||||
tree = wx.TreeCtrl(self, -1)
|
||||
root = tree.AddRoot('Parameters')
|
||||
|
||||
for key in list(datatree.keys()):
|
||||
item0 = tree.AppendItem(root, key)
|
||||
for item in datatree[key]:
|
||||
tree.AppendItem(item0, item)
|
||||
tree.ExpandAll()
|
||||
tree.SelectItem(root)
|
||||
for key in list(datatree.keys()):
|
||||
item0 = tree.AppendItem(root, key)
|
||||
for item in datatree[key]:
|
||||
tree.AppendItem(item0, item)
|
||||
tree.ExpandAll()
|
||||
tree.SelectItem(root)
|
||||
|
||||
class _DataWindow(wx.Frame):
|
||||
def __init__(self, data):
|
||||
assert isinstance(data, (Data, DataSet))
|
||||
class _DataWindow(wx.Frame):
|
||||
def __init__(self, data):
|
||||
assert isinstance(data, (Data, DataSet))
|
||||
|
||||
if isinstance(data, DataSet):
|
||||
dset = data
|
||||
data = Data()
|
||||
data.first = dset
|
||||
self.data = data
|
||||
self._filename = None
|
||||
self._current_dset = None
|
||||
if isinstance(data, DataSet):
|
||||
dset = data
|
||||
data = Data()
|
||||
data.first = dset
|
||||
self.data = data
|
||||
self._filename = None
|
||||
self._current_dset = None
|
||||
|
||||
wx.Frame.__init__(self, None, title="", size=(640, 480))
|
||||
wx.Frame.__init__(self, None, title="", size=(640, 480))
|
||||
|
||||
self.Bind(wx.EVT_CLOSE, self.on_close)
|
||||
self.Bind(wx.EVT_CLOSE, self.on_close)
|
||||
|
||||
# Populate the menu bar
|
||||
self.create_menu()
|
||||
# Populate the menu bar
|
||||
self.create_menu()
|
||||
|
||||
# Create the status bar
|
||||
statusbar = wx.StatusBar(self, -1)
|
||||
statusbar.SetFieldsCount(3)
|
||||
statusbar.SetStatusWidths([-2, -1, -1])
|
||||
self.SetStatusBar(statusbar)
|
||||
# Create the status bar
|
||||
statusbar = wx.StatusBar(self, -1)
|
||||
statusbar.SetFieldsCount(3)
|
||||
statusbar.SetStatusWidths([-2, -1, -1])
|
||||
self.SetStatusBar(statusbar)
|
||||
|
||||
# Add the notebook to hold all graphs
|
||||
self.notebooks = {}
|
||||
sizer = wx.BoxSizer(wx.VERTICAL)
|
||||
#sizer.Add(self.notebook)
|
||||
self.SetSizer(sizer)
|
||||
# Add the notebook to hold all graphs
|
||||
self.notebooks = {}
|
||||
sizer = wx.BoxSizer(wx.VERTICAL)
|
||||
#sizer.Add(self.notebook)
|
||||
self.SetSizer(sizer)
|
||||
|
||||
self.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGED, self.on_page_changed)
|
||||
self.Bind(wx.EVT_NOTEBOOK_PAGE_CHANGED, self.on_page_changed)
|
||||
|
||||
self.create_notebooks()
|
||||
|
||||
self.update_title()
|
||||
|
||||
def create_notebooks(self):
|
||||
for key in list(self.notebooks.keys()):
|
||||
nb = self.notebooks.pop(key)
|
||||
nb.Destroy()
|
||||
|
||||
for dset in self.data:
|
||||
nb = wx.Notebook(self, -1)
|
||||
self.notebooks[dset.title] = nb
|
||||
#self.GetSizer().Add(nb, 1, wx.ALL|wx.EXPAND)
|
||||
self.GetSizer().Add(nb, proportion=1, flag=wx.ALL|wx.EXPAND)
|
||||
for view in dset.views():
|
||||
self.create_page(nb, view)
|
||||
|
||||
self.create_menu()
|
||||
|
||||
self.show_dataset(self.data[0].title)
|
||||
|
||||
|
||||
def create_menu(self):
|
||||
menubar = wx.MenuBar()
|
||||
menu1 = wx.Menu()
|
||||
menu1.Append(110, "Open\tCtrl+O")
|
||||
menu1.Append(120, "Save\tCtrl+S")
|
||||
menu1.Append(130, "Save as...")
|
||||
menu1.Append(140, "Export\tCtrl+E")
|
||||
menu1.AppendSeparator()
|
||||
menu1.Append(199, "Close\tCtrl+Q")
|
||||
|
||||
menu2 = wx.Menu()
|
||||
for i, dset in enumerate(self.data):
|
||||
menu_id = 201 + i
|
||||
menu2.AppendRadioItem(menu_id, dset.title)
|
||||
self.Bind(wx.EVT_MENU, self.on_menu_dataset, id=menu_id)
|
||||
|
||||
self.Bind(wx.EVT_MENU, self.on_open, id=110)
|
||||
self.Bind(wx.EVT_MENU, self.on_save, id=120)
|
||||
self.Bind(wx.EVT_MENU, self.on_saveas, id=130)
|
||||
self.Bind(wx.EVT_MENU, self.on_export, id=140)
|
||||
self.Bind(wx.EVT_MENU, self.on_close, id=199)
|
||||
|
||||
|
||||
menu3 = wx.Menu()
|
||||
menu3.Append(301, "Data")
|
||||
menu3.Append(302, "Cluster")
|
||||
menu3.Append(303, "Parameters")
|
||||
|
||||
self.Bind(wx.EVT_MENU, self.on_viewdata, id=301)
|
||||
self.Bind(wx.EVT_MENU, self.on_viewcluster, id=302)
|
||||
self.Bind(wx.EVT_MENU, self.on_viewparameters, id=303)
|
||||
|
||||
menubar.Append(menu1, "&File")
|
||||
menubar.Append(menu2, "&Datasets")
|
||||
menubar.Append(menu3, "&View")
|
||||
self.SetMenuBar(menubar)
|
||||
|
||||
def on_open(self, event):
|
||||
if self.data.is_dirty():
|
||||
mbx = wx.MessageDialog(self, ('Displayed data is unsaved. Do '
|
||||
'you wish to save before opening'
|
||||
'another file ?'),
|
||||
'Warning: Unsaved data',
|
||||
wx.YES_NO | wx.ICON_WARNING)
|
||||
if mbx.ShowModal() == wx.ID_YES:
|
||||
self.on_saveas(wx.Event())
|
||||
mbx.Destroy()
|
||||
|
||||
wildcard = "HDF5 files (*.hdf5)|*.hdf5"
|
||||
dlg = wx.FileDialog(
|
||||
self, message="Open a file...", defaultDir=os.getcwd(),
|
||||
defaultFile="", wildcard=wildcard, style=wx.FD_OPEN
|
||||
)
|
||||
|
||||
if dlg.ShowModal() == wx.ID_OK:
|
||||
path = dlg.GetPath()
|
||||
self._filename = path
|
||||
self.data = Data.load(path)
|
||||
self.create_notebooks()
|
||||
dlg.Destroy()
|
||||
self.update_title()
|
||||
|
||||
self.update_title()
|
||||
|
||||
def create_notebooks(self):
|
||||
for key in list(self.notebooks.keys()):
|
||||
nb = self.notebooks.pop(key)
|
||||
nb.Destroy()
|
||||
|
||||
for dset in self.data:
|
||||
nb = wx.Notebook(self, -1)
|
||||
self.notebooks[dset.title] = nb
|
||||
#self.GetSizer().Add(nb, 1, wx.ALL|wx.EXPAND)
|
||||
self.GetSizer().Add(nb, proportion=1, flag=wx.ALL|wx.EXPAND)
|
||||
for view in dset.views():
|
||||
self.create_page(nb, view)
|
||||
|
||||
self.create_menu()
|
||||
|
||||
self.show_dataset(self.data[0].title)
|
||||
|
||||
|
||||
def create_menu(self):
|
||||
menubar = wx.MenuBar()
|
||||
menu1 = wx.Menu()
|
||||
menu1.Append(110, "Open\tCtrl+O")
|
||||
menu1.Append(120, "Save\tCtrl+S")
|
||||
menu1.Append(130, "Save as...")
|
||||
menu1.Append(140, "Export\tCtrl+E")
|
||||
menu1.AppendSeparator()
|
||||
menu1.Append(199, "Close\tCtrl+Q")
|
||||
|
||||
menu2 = wx.Menu()
|
||||
for i, dset in enumerate(self.data):
|
||||
menu_id = 201 + i
|
||||
menu2.AppendRadioItem(menu_id, dset.title)
|
||||
self.Bind(wx.EVT_MENU, self.on_menu_dataset, id=menu_id)
|
||||
|
||||
self.Bind(wx.EVT_MENU, self.on_open, id=110)
|
||||
self.Bind(wx.EVT_MENU, self.on_save, id=120)
|
||||
self.Bind(wx.EVT_MENU, self.on_saveas, id=130)
|
||||
self.Bind(wx.EVT_MENU, self.on_export, id=140)
|
||||
self.Bind(wx.EVT_MENU, self.on_close, id=199)
|
||||
|
||||
|
||||
menu3 = wx.Menu()
|
||||
menu3.Append(301, "Data")
|
||||
menu3.Append(302, "Cluster")
|
||||
menu3.Append(303, "Parameters")
|
||||
|
||||
self.Bind(wx.EVT_MENU, self.on_viewdata, id=301)
|
||||
self.Bind(wx.EVT_MENU, self.on_viewcluster, id=302)
|
||||
self.Bind(wx.EVT_MENU, self.on_viewparameters, id=303)
|
||||
|
||||
menubar.Append(menu1, "&File")
|
||||
menubar.Append(menu2, "&Datasets")
|
||||
menubar.Append(menu3, "&View")
|
||||
self.SetMenuBar(menubar)
|
||||
|
||||
def on_open(self, event):
|
||||
def on_save(self, event):
|
||||
if self._filename:
|
||||
if self.data.is_dirty():
|
||||
mbx = wx.MessageDialog(self, ('Displayed data is unsaved. Do '
|
||||
'you wish to save before opening'
|
||||
'another file ?'),
|
||||
'Warning: Unsaved data',
|
||||
wx.YES_NO | wx.ICON_WARNING)
|
||||
if mbx.ShowModal() == wx.ID_YES:
|
||||
self.on_saveas(wx.Event())
|
||||
mbx.Destroy()
|
||||
self.data.save(self._filename)
|
||||
else:
|
||||
self.on_saveas(event)
|
||||
|
||||
wildcard = "HDF5 files (*.hdf5)|*.hdf5"
|
||||
dlg = wx.FileDialog(
|
||||
self, message="Open a file...", defaultDir=os.getcwd(),
|
||||
defaultFile="", wildcard=wildcard, style=wx.FD_OPEN
|
||||
)
|
||||
def on_saveas(self, event):
|
||||
overwrite = True
|
||||
wildcard = "HDF5 files (*.hdf5)|*.hdf5|All files (*.*)|*.*"
|
||||
dlg = wx.FileDialog(
|
||||
self, message="Save file as ...", defaultDir=os.getcwd(),
|
||||
defaultFile='{}.hdf5'.format(self.data.title.replace(' ','_')),
|
||||
wildcard=wildcard, style=wx.FD_SAVE)
|
||||
dlg.SetFilterIndex(0)
|
||||
|
||||
if dlg.ShowModal() == wx.ID_OK:
|
||||
path = dlg.GetPath()
|
||||
self._filename = path
|
||||
self.data = Data.load(path)
|
||||
self.create_notebooks()
|
||||
dlg.Destroy()
|
||||
self.update_title()
|
||||
|
||||
def on_save(self, event):
|
||||
if self._filename:
|
||||
if self.data.is_dirty():
|
||||
self.data.save(self._filename)
|
||||
else:
|
||||
self.on_saveas(event)
|
||||
|
||||
def on_saveas(self, event):
|
||||
overwrite = True
|
||||
wildcard = "HDF5 files (*.hdf5)|*.hdf5|All files (*.*)|*.*"
|
||||
dlg = wx.FileDialog(
|
||||
self, message="Save file as ...", defaultDir=os.getcwd(),
|
||||
defaultFile='{}.hdf5'.format(self.data.title.replace(' ','_')),
|
||||
wildcard=wildcard, style=wx.FD_SAVE)
|
||||
dlg.SetFilterIndex(0)
|
||||
|
||||
if dlg.ShowModal() == wx.ID_OK:
|
||||
path = dlg.GetPath()
|
||||
if os.path.exists(path):
|
||||
mbx = wx.MessageDialog(self, ('This file already exists. '
|
||||
'Do you wish to overwrite it ?'),
|
||||
'Warning: File exists',
|
||||
wx.YES_NO | wx.ICON_WARNING)
|
||||
if mbx.ShowModal() == wx.ID_NO:
|
||||
overwrite = False
|
||||
mbx.Destroy()
|
||||
if overwrite:
|
||||
self.data.save(path)
|
||||
self._filename = path
|
||||
dlg.Destroy()
|
||||
self.update_title()
|
||||
|
||||
def on_export(self, event):
|
||||
overwrite = True
|
||||
dlg = wx.DirDialog(
|
||||
self, message="Export data...", defaultPath=os.getcwd(),
|
||||
style=wx.DD_DEFAULT_STYLE)
|
||||
|
||||
if dlg.ShowModal() == wx.ID_OK:
|
||||
path = dlg.GetPath()
|
||||
if os.listdir(path):
|
||||
mbx = wx.MessageDialog(self,
|
||||
('This folder is not empty. '
|
||||
'Exporting tour data here may '
|
||||
'overwrite its content. Do you wish '
|
||||
'to continue ?'),
|
||||
'Warning: Folder is not empty',
|
||||
wx.YES_NO | wx.ICON_WARNING)
|
||||
if mbx.ShowModal() == wx.ID_NO:
|
||||
overwrite = False
|
||||
mbx.Destroy()
|
||||
self.data.export(path, overwrite)
|
||||
dlg.Destroy()
|
||||
|
||||
def on_viewdata(self, event):
|
||||
dset = self.data[self._current_dset]
|
||||
frame = _GridWindow(dset, parent=self)
|
||||
frame.Show()
|
||||
|
||||
def on_viewcluster(self, event):
|
||||
win = wx.Frame(None, size=wx.Size(480, 340))
|
||||
cluster_viewer = ClusterViewer(win, size=wx.Size(480, 340))
|
||||
|
||||
dset = self.data[self._current_dset]
|
||||
#s = StringIO()
|
||||
#s.write(dset.get_parameter(group='Cluster', name='cluster')['value'])
|
||||
#_s = dset.get_parameter(group='Cluster', name='cluster')['value']
|
||||
#print(_s)
|
||||
# rewind to the begining of the string
|
||||
#s.seek(0)
|
||||
#atoms = ase.io.read(s, format='xyz')
|
||||
atoms = dset.get_cluster()
|
||||
cluster_viewer.set_atoms(atoms, rescale=True, center=True)
|
||||
cluster_viewer.rotate_atoms(0., 180.)
|
||||
cluster_viewer.rotate_atoms(-45., -45.)
|
||||
#cluster_viewer.show_emitter(True)
|
||||
win.Show()
|
||||
|
||||
def on_viewparameters(self, event):
|
||||
dset = self.data[self._current_dset]
|
||||
frame = _ParametersWindow(dset, parent=self)
|
||||
frame.Show()
|
||||
|
||||
def on_close(self, event):
|
||||
if self.data.is_dirty():
|
||||
mbx = wx.MessageDialog(self, ('Displayed data is unsaved. Do you '
|
||||
'really want to quit ?'),
|
||||
'Warning: Unsaved data',
|
||||
wx.YES_NO | wx.ICON_WARNING)
|
||||
if dlg.ShowModal() == wx.ID_OK:
|
||||
path = dlg.GetPath()
|
||||
if os.path.exists(path):
|
||||
mbx = wx.MessageDialog(self, ('This file already exists. '
|
||||
'Do you wish to overwrite it ?'),
|
||||
'Warning: File exists',
|
||||
wx.YES_NO | wx.ICON_WARNING)
|
||||
if mbx.ShowModal() == wx.ID_NO:
|
||||
mbx.Destroy()
|
||||
return
|
||||
self.Destroy()
|
||||
overwrite = False
|
||||
mbx.Destroy()
|
||||
if overwrite:
|
||||
self.data.save(path)
|
||||
self._filename = path
|
||||
dlg.Destroy()
|
||||
self.update_title()
|
||||
|
||||
def on_export(self, event):
|
||||
overwrite = True
|
||||
dlg = wx.DirDialog(
|
||||
self, message="Export data...", defaultPath=os.getcwd(),
|
||||
style=wx.DD_DEFAULT_STYLE)
|
||||
|
||||
if dlg.ShowModal() == wx.ID_OK:
|
||||
path = dlg.GetPath()
|
||||
if os.listdir(path):
|
||||
mbx = wx.MessageDialog(self,
|
||||
('This folder is not empty. '
|
||||
'Exporting tour data here may '
|
||||
'overwrite its content. Do you wish '
|
||||
'to continue ?'),
|
||||
'Warning: Folder is not empty',
|
||||
wx.YES_NO | wx.ICON_WARNING)
|
||||
if mbx.ShowModal() == wx.ID_NO:
|
||||
overwrite = False
|
||||
mbx.Destroy()
|
||||
self.data.export(path, overwrite)
|
||||
dlg.Destroy()
|
||||
|
||||
def on_viewdata(self, event):
|
||||
dset = self.data[self._current_dset]
|
||||
frame = _GridWindow(dset, parent=self)
|
||||
frame.Show()
|
||||
|
||||
def on_viewcluster(self, event):
|
||||
win = wx.Frame(None, size=wx.Size(480, 340))
|
||||
cluster_viewer = ClusterViewer(win, size=wx.Size(480, 340))
|
||||
|
||||
dset = self.data[self._current_dset]
|
||||
#s = StringIO()
|
||||
#s.write(dset.get_parameter(group='Cluster', name='cluster')['value'])
|
||||
#_s = dset.get_parameter(group='Cluster', name='cluster')['value']
|
||||
#print(_s)
|
||||
# rewind to the begining of the string
|
||||
#s.seek(0)
|
||||
#atoms = ase.io.read(s, format='xyz')
|
||||
atoms = dset.get_cluster()
|
||||
cluster_viewer.set_atoms(atoms, rescale=True, center=True)
|
||||
cluster_viewer.rotate_atoms(0., 180.)
|
||||
cluster_viewer.rotate_atoms(-45., -45.)
|
||||
#cluster_viewer.show_emitter(True)
|
||||
win.Show()
|
||||
|
||||
def on_viewparameters(self, event):
|
||||
dset = self.data[self._current_dset]
|
||||
frame = _ParametersWindow(dset, parent=self)
|
||||
frame.Show()
|
||||
|
||||
def on_close(self, event):
|
||||
if self.data.is_dirty():
|
||||
mbx = wx.MessageDialog(self, ('Displayed data is unsaved. Do you '
|
||||
'really want to quit ?'),
|
||||
'Warning: Unsaved data',
|
||||
wx.YES_NO | wx.ICON_WARNING)
|
||||
if mbx.ShowModal() == wx.ID_NO:
|
||||
mbx.Destroy()
|
||||
return
|
||||
self.Destroy()
|
||||
|
||||
|
||||
def on_menu_dataset(self, event):
|
||||
menu_id = event.GetId()
|
||||
dset_name = self.GetMenuBar().FindItemById(menu_id).GetItemLabelText()
|
||||
self.show_dataset(dset_name)
|
||||
def on_menu_dataset(self, event):
|
||||
menu_id = event.GetId()
|
||||
dset_name = self.GetMenuBar().FindItemById(menu_id).GetItemLabelText()
|
||||
self.show_dataset(dset_name)
|
||||
|
||||
|
||||
def show_dataset(self, name):
|
||||
for nb in list(self.notebooks.values()):
|
||||
nb.Hide()
|
||||
self.notebooks[name].Show()
|
||||
self.Layout()
|
||||
self.update_statusbar()
|
||||
self._current_dset = name
|
||||
def show_dataset(self, name):
|
||||
for nb in list(self.notebooks.values()):
|
||||
nb.Hide()
|
||||
self.notebooks[name].Show()
|
||||
self.Layout()
|
||||
self.update_statusbar()
|
||||
self._current_dset = name
|
||||
|
||||
def create_page(self, nb, view):
|
||||
# Get the matplotlib figure
|
||||
figure = view.get_figure()
|
||||
def create_page(self, nb, view):
|
||||
# Get the matplotlib figure
|
||||
figure = view.get_figure()
|
||||
|
||||
# Create a panel
|
||||
p = wx.Panel(nb, -1)
|
||||
# Create a panel
|
||||
p = wx.Panel(nb, -1)
|
||||
|
||||
# Create a matplotlib canvas for the figure
|
||||
canvas = FigureCanvas(p, -1, figure)
|
||||
sizer = wx.BoxSizer(wx.VERTICAL)
|
||||
# Create a matplotlib canvas for the figure
|
||||
canvas = FigureCanvas(p, -1, figure)
|
||||
sizer = wx.BoxSizer(wx.VERTICAL)
|
||||
|
||||
toolbar = NavigationToolbar2WxAgg(canvas)
|
||||
toolbar.Realize()
|
||||
toolbar = NavigationToolbar2WxAgg(canvas)
|
||||
toolbar.Realize()
|
||||
|
||||
#sizer.Add(toolbar, 0, wx.ALL|wx.EXPAND)
|
||||
sizer.Add(toolbar, proportion=0, flag=wx.ALL|wx.EXPAND)
|
||||
toolbar.update()
|
||||
#sizer.Add(toolbar, 0, wx.ALL|wx.EXPAND)
|
||||
sizer.Add(toolbar, proportion=0, flag=wx.ALL|wx.EXPAND)
|
||||
toolbar.update()
|
||||
|
||||
#sizer.Add(canvas, 5, wx.ALL|wx.EXPAND)
|
||||
sizer.Add(canvas, proportion=1, flag=wx.ALL|wx.EXPAND)
|
||||
#sizer.Add(canvas, 5, wx.ALL|wx.EXPAND)
|
||||
sizer.Add(canvas, proportion=1, flag=wx.ALL|wx.EXPAND)
|
||||
|
||||
p.SetSizer(sizer)
|
||||
p.Fit()
|
||||
p.Show()
|
||||
p.SetSizer(sizer)
|
||||
p.Fit()
|
||||
p.Show()
|
||||
|
||||
# MPL events
|
||||
figure.canvas.mpl_connect('motion_notify_event', self.on_mpl_motion)
|
||||
figure.canvas.mpl_connect('pick_event', self.on_mpl_pick)
|
||||
# MPL events
|
||||
figure.canvas.mpl_connect('motion_notify_event', self.on_mpl_motion)
|
||||
figure.canvas.mpl_connect('pick_event', self.on_mpl_pick)
|
||||
|
||||
nb.AddPage(p, view.title)
|
||||
canvas.draw()
|
||||
nb.AddPage(p, view.title)
|
||||
canvas.draw()
|
||||
|
||||
|
||||
def OLDcreate_page(self, nb, view):
|
||||
opts = view._plotopts
|
||||
p = wx.Panel(nb, -1)
|
||||
def OLDcreate_page(self, nb, view):
|
||||
opts = view._plotopts
|
||||
p = wx.Panel(nb, -1)
|
||||
|
||||
figure = Figure()
|
||||
figure = Figure()
|
||||
|
||||
axes = None
|
||||
proj = opts['projection']
|
||||
scale = opts['scale']
|
||||
if proj == 'rectilinear':
|
||||
axes = figure.add_subplot(111, projection='rectilinear')
|
||||
elif proj in ('polar', 'ortho', 'stereo'):
|
||||
axes = figure.add_subplot(111, projection='polar')
|
||||
axes = None
|
||||
proj = opts['projection']
|
||||
scale = opts['scale']
|
||||
if proj == 'rectilinear':
|
||||
axes = figure.add_subplot(111, projection='rectilinear')
|
||||
elif proj in ('polar', 'ortho', 'stereo'):
|
||||
axes = figure.add_subplot(111, projection='polar')
|
||||
|
||||
canvas = FigureCanvas(p, -1, figure)
|
||||
sizer = wx.BoxSizer(wx.VERTICAL)
|
||||
canvas = FigureCanvas(p, -1, figure)
|
||||
sizer = wx.BoxSizer(wx.VERTICAL)
|
||||
|
||||
toolbar = NavigationToolbar2WxAgg(canvas)
|
||||
toolbar.Realize()
|
||||
toolbar = NavigationToolbar2WxAgg(canvas)
|
||||
toolbar.Realize()
|
||||
|
||||
sizer.Add(toolbar, 0, wx.ALL|wx.EXPAND)
|
||||
toolbar.update()
|
||||
sizer.Add(toolbar, 0, wx.ALL|wx.EXPAND)
|
||||
toolbar.update()
|
||||
|
||||
sizer.Add(canvas, 5, wx.ALL|wx.EXPAND)
|
||||
sizer.Add(canvas, 5, wx.ALL|wx.EXPAND)
|
||||
|
||||
p.SetSizer(sizer)
|
||||
p.Fit()
|
||||
p.Show()
|
||||
p.SetSizer(sizer)
|
||||
p.Fit()
|
||||
p.Show()
|
||||
|
||||
|
||||
for values, label in zip(view.get_data(), opts['legend']):
|
||||
# if we have only one column to plot, select a bar graph
|
||||
if np.shape(values)[0] == 1:
|
||||
xvalues = list(range(len(values[0])))
|
||||
axes.bar(xvalues, values[0], label=label,
|
||||
picker=5)
|
||||
axes.set_xticks(xvalues)
|
||||
for values, label in zip(view.get_data(), opts['legend']):
|
||||
# if we have only one column to plot, select a bar graph
|
||||
if np.shape(values)[0] == 1:
|
||||
xvalues = list(range(len(values[0])))
|
||||
axes.bar(xvalues, values[0], label=label,
|
||||
picker=5)
|
||||
axes.set_xticks(xvalues)
|
||||
else:
|
||||
if proj in ('ortho', 'stereo'):
|
||||
theta, phi, Xsec = cols2matrix(*values)
|
||||
theta_ticks = np.arange(0, 91, 15)
|
||||
if proj == 'ortho':
|
||||
R = np.sin(np.radians(theta))
|
||||
R_ticks = np.sin(np.radians(theta_ticks))
|
||||
elif proj == 'stereo':
|
||||
R = 2 * np.tan(np.radians(theta/2.))
|
||||
R_ticks = 2 * np.tan(np.radians(theta_ticks/2.))
|
||||
#R = np.tan(np.radians(theta/2.))
|
||||
X, Y = np.meshgrid(np.radians(phi), R)
|
||||
im = axes.pcolormesh(X, Y, Xsec)
|
||||
axes.set_yticks(R_ticks)
|
||||
axes.set_yticklabels(theta_ticks)
|
||||
|
||||
figure.colorbar(im)
|
||||
|
||||
elif proj == 'polar':
|
||||
values[0] = np.radians(values[0])
|
||||
axes.plot(*values, label=label, picker=5,
|
||||
marker=opts['marker'])
|
||||
else:
|
||||
if proj in ('ortho', 'stereo'):
|
||||
theta, phi, Xsec = cols2matrix(*values)
|
||||
theta_ticks = np.arange(0, 91, 15)
|
||||
if proj == 'ortho':
|
||||
R = np.sin(np.radians(theta))
|
||||
R_ticks = np.sin(np.radians(theta_ticks))
|
||||
elif proj == 'stereo':
|
||||
R = 2 * np.tan(np.radians(theta/2.))
|
||||
R_ticks = 2 * np.tan(np.radians(theta_ticks/2.))
|
||||
#R = np.tan(np.radians(theta/2.))
|
||||
X, Y = np.meshgrid(np.radians(phi), R)
|
||||
im = axes.pcolormesh(X, Y, Xsec)
|
||||
axes.set_yticks(R_ticks)
|
||||
axes.set_yticklabels(theta_ticks)
|
||||
|
||||
figure.colorbar(im)
|
||||
|
||||
elif proj == 'polar':
|
||||
values[0] = np.radians(values[0])
|
||||
axes.plot(*values, label=label, picker=5,
|
||||
marker=opts['marker'])
|
||||
if scale == 'semilogx':
|
||||
pltcmd = axes.semilogx
|
||||
elif scale == 'semilogy':
|
||||
pltcmd = axes.semilogy
|
||||
elif scale == 'log':
|
||||
pltcmd = axes.loglog
|
||||
else:
|
||||
if scale == 'semilogx':
|
||||
pltcmd = axes.semilogx
|
||||
elif scale == 'semilogy':
|
||||
pltcmd = axes.semilogy
|
||||
elif scale == 'log':
|
||||
pltcmd = axes.loglog
|
||||
else:
|
||||
pltcmd = axes.plot
|
||||
pltcmd(*values, label=label, picker=5,
|
||||
marker=opts['marker'])
|
||||
axes.grid(opts['grid'])
|
||||
axes.set_title(opts['title'])
|
||||
axes.set_xlabel(opts['xlabel'])
|
||||
axes.set_ylabel(opts['ylabel'])
|
||||
axes.set_xlim(*opts['xlim'])
|
||||
axes.set_ylim(*opts['ylim'])
|
||||
if label:
|
||||
axes.legend()
|
||||
axes.autoscale(enable=opts['autoscale'])
|
||||
pltcmd = axes.plot
|
||||
pltcmd(*values, label=label, picker=5,
|
||||
marker=opts['marker'])
|
||||
axes.grid(opts['grid'])
|
||||
axes.set_title(opts['title'])
|
||||
axes.set_xlabel(opts['xlabel'])
|
||||
axes.set_ylabel(opts['ylabel'])
|
||||
axes.set_xlim(*opts['xlim'])
|
||||
axes.set_ylim(*opts['ylim'])
|
||||
if label:
|
||||
axes.legend()
|
||||
axes.autoscale(enable=opts['autoscale'])
|
||||
|
||||
|
||||
# MPL events
|
||||
figure.canvas.mpl_connect('motion_notify_event', self.on_mpl_motion)
|
||||
figure.canvas.mpl_connect('pick_event', self.on_mpl_pick)
|
||||
# MPL events
|
||||
figure.canvas.mpl_connect('motion_notify_event', self.on_mpl_motion)
|
||||
figure.canvas.mpl_connect('pick_event', self.on_mpl_pick)
|
||||
|
||||
nb.AddPage(p, view.title)
|
||||
nb.AddPage(p, view.title)
|
||||
|
||||
|
||||
def update_statusbar(self):
|
||||
sb = self.GetStatusBar()
|
||||
menu_id = self.GetMenuBar().FindMenu('Datasets')
|
||||
menu = self.GetMenuBar().GetMenu(menu_id)
|
||||
for item in menu.GetMenuItems():
|
||||
if item.IsChecked():
|
||||
sb.SetStatusText("%s" % item.GetItemLabelText(), 1)
|
||||
break
|
||||
def update_statusbar(self):
|
||||
sb = self.GetStatusBar()
|
||||
menu_id = self.GetMenuBar().FindMenu('Datasets')
|
||||
menu = self.GetMenuBar().GetMenu(menu_id)
|
||||
for item in menu.GetMenuItems():
|
||||
if item.IsChecked():
|
||||
sb.SetStatusText("%s" % item.GetItemLabelText(), 1)
|
||||
break
|
||||
|
||||
def update_title(self):
|
||||
title = "MsSpec Data Viewer"
|
||||
if self.data.title:
|
||||
title += ": " + self.data.title
|
||||
if self._filename:
|
||||
title += " [" + os.path.basename(self._filename) + "]"
|
||||
self.SetTitle(title)
|
||||
def update_title(self):
|
||||
title = "MsSpec Data Viewer"
|
||||
if self.data.title:
|
||||
title += ": " + self.data.title
|
||||
if self._filename:
|
||||
title += " [" + os.path.basename(self._filename) + "]"
|
||||
self.SetTitle(title)
|
||||
|
||||
def on_mpl_motion(self, event):
|
||||
sb = self.GetStatusBar()
|
||||
try:
|
||||
txt = "[{:.3f}, {:.3f}]".format(event.xdata, event.ydata)
|
||||
sb.SetStatusText(txt, 2)
|
||||
except Exception:
|
||||
pass
|
||||
def on_mpl_motion(self, event):
|
||||
sb = self.GetStatusBar()
|
||||
try:
|
||||
txt = "[{:.3f}, {:.3f}]".format(event.xdata, event.ydata)
|
||||
sb.SetStatusText(txt, 2)
|
||||
except Exception:
|
||||
pass
|
||||
|
||||
def on_mpl_pick(self, event):
|
||||
print(event.artist)
|
||||
def on_mpl_pick(self, event):
|
||||
print(event.artist)
|
||||
|
||||
def on_page_changed(self, event):
|
||||
self.update_statusbar()
|
||||
def on_page_changed(self, event):
|
||||
self.update_statusbar()
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
|
|
@ -16,9 +15,9 @@
|
|||
# You should have received a copy of the GNU General Public License
|
||||
# along with this msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/iodata_gi.py
|
||||
# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
|
||||
# Committed by : sylvain tricot <sylvain.tricot@univ-rennes1.fr>
|
||||
# Source file : src/msspec/iodata.py
|
||||
# Last modified: ven. 10 avril 2020 17:23:11
|
||||
# Committed by : "Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>"
|
||||
|
||||
|
||||
"""
|
||||
|
|
@ -235,8 +234,8 @@ class DataSet(object):
|
|||
float: '{:<20.10e}', complex: 's'}
|
||||
self._formats = ((np.integer, '{:<20d}'),
|
||||
(np.floating, '{:<20.10e}'),
|
||||
(complex, '({0.real:<.10e} {0.imag:<.10e}j)'),
|
||||
(bool, '{:s}'),
|
||||
(np.complex, '({0.real:<.10e} {0.imag:<.10e}j)'),
|
||||
(np.bool, '{:s}'),
|
||||
(str, '{:s}'))
|
||||
|
||||
|
||||
|
|
@ -450,13 +449,9 @@ class DataSet(object):
|
|||
:return: The cluster
|
||||
:rtype: :py:class:`ase.Atoms`
|
||||
"""
|
||||
p = self.get_parameter(group='Cluster', name='cluster')['value']
|
||||
s = StringIO()
|
||||
s.write(self.get_parameter(group='Cluster', name='cluster')['value'])
|
||||
s.seek(0)
|
||||
#return ase.io.read(s, format='xyz')
|
||||
cluster = list(read_xyz(s))[-1]
|
||||
return cluster
|
||||
return ase.io.read(s, format='xyz')
|
||||
|
||||
|
||||
def select(self, *args, **kwargs):
|
||||
|
|
@ -496,24 +491,24 @@ class DataSet(object):
|
|||
for k, v in parameters.items():
|
||||
if k == 'Cluster':
|
||||
continue
|
||||
s += "# {}:\n".format(k)
|
||||
s += f"# {k}:\n"
|
||||
if not(isinstance(v, list)):
|
||||
v = [v,]
|
||||
for p in v:
|
||||
s += "# {} = {} {}\n".format(p['name'], p['value'], p['unit'])
|
||||
s += f"# {p['name']} = {p['value']} {p['unit']}\n"
|
||||
return s
|
||||
|
||||
colnames = self.columns()
|
||||
with open(filename, mode) as fd:
|
||||
# write the date and time of export
|
||||
now = datetime.now()
|
||||
fd.write("# Data exported on {}\n".format(now))
|
||||
fd.write(f"# Data exported on {now}\n")
|
||||
fd.write(rule)
|
||||
|
||||
# Append notes
|
||||
fd.write("# NOTES:\n")
|
||||
for line in self.notes.split('\n'):
|
||||
fd.write("# {}\n".format(line))
|
||||
fd.write(f"# {line}\n")
|
||||
fd.write(rule)
|
||||
|
||||
# Append parameters
|
||||
|
|
@ -789,13 +784,13 @@ class Data(object):
|
|||
dset = output.add_dset(dset_name)
|
||||
dset.notes = fd['DATA'][dset_name].attrs['notes']
|
||||
for h5dset in fd['DATA'][dset_name]:
|
||||
dset.add_columns(**{h5dset: fd['DATA'][dset_name][h5dset][...]})
|
||||
dset.add_columns(**{h5dset: fd['DATA'][dset_name][h5dset].value})
|
||||
|
||||
try:
|
||||
vfile = LooseVersion(fd['MsSpec viewer metainfo'].attrs['version'])
|
||||
if vfile > LooseVersion(msspec.__version__):
|
||||
raise NameError('File was saved with a more recent format')
|
||||
xml = fd['MsSpec viewer metainfo']['info'][...].tobytes()
|
||||
xml = fd['MsSpec viewer metainfo']['info'].value.tostring()
|
||||
root = etree.fromstring(xml)
|
||||
for elt0 in root.iter('parameters'):
|
||||
dset_name = elt0.attrib['dataset']
|
||||
|
|
@ -858,7 +853,7 @@ class Data(object):
|
|||
#win.show()
|
||||
#Gtk.main()
|
||||
app = _Application(self)
|
||||
exit_status = app.run()#sys.argv)
|
||||
exit_status = app.run(sys.argv)
|
||||
sys.exit(exit_status)
|
||||
|
||||
class _Application(Gtk.Application):
|
||||
|
|
@ -951,8 +946,7 @@ class _DataSetView(object):
|
|||
if np.shape(values)[0] == 1:
|
||||
xvalues = list(range(len(values[0])))
|
||||
axes.bar(xvalues, values[0], label=label,
|
||||
# picker=5
|
||||
)
|
||||
picker=5)
|
||||
axes.set_xticks(xvalues)
|
||||
else:
|
||||
if proj in ('ortho', 'stereo'):
|
||||
|
|
@ -966,7 +960,7 @@ class _DataSetView(object):
|
|||
R_ticks = 2 * np.tan(np.radians(theta_ticks/2.))
|
||||
#R = np.tan(np.radians(theta/2.))
|
||||
X, Y = np.meshgrid(np.radians(phi), R)
|
||||
im = axes.pcolormesh(X, Y, Xsec, shading='gouraud')
|
||||
im = axes.pcolormesh(X, Y, Xsec)
|
||||
axes.set_yticks(R_ticks)
|
||||
axes.set_yticklabels(theta_ticks)
|
||||
|
||||
|
|
@ -974,7 +968,7 @@ class _DataSetView(object):
|
|||
|
||||
elif proj == 'polar':
|
||||
values[0] = np.radians(values[0])
|
||||
axes.plot(*values, label=label, #picker=5,
|
||||
axes.plot(*values, label=label, picker=5,
|
||||
marker=opts['marker'])
|
||||
else:
|
||||
if scale == 'semilogx':
|
||||
|
|
@ -985,7 +979,7 @@ class _DataSetView(object):
|
|||
pltcmd = axes.loglog
|
||||
else:
|
||||
pltcmd = axes.plot
|
||||
pltcmd(*values, label=label, #picker=5,
|
||||
pltcmd(*values, label=label, picker=5,
|
||||
marker=opts['marker'])
|
||||
axes.grid(opts['grid'])
|
||||
axes.set_title(opts['title'])
|
||||
|
|
@ -993,7 +987,6 @@ class _DataSetView(object):
|
|||
axes.set_ylabel(opts['ylabel'])
|
||||
axes.set_xlim(*opts['xlim'])
|
||||
axes.set_ylim(*opts['ylim'])
|
||||
#axes.set_pickradius(5)
|
||||
if label:
|
||||
axes.legend()
|
||||
axes.autoscale(enable=opts['autoscale'])
|
||||
|
|
@ -1248,7 +1241,7 @@ class _DataWindow(Gtk.ApplicationWindow):
|
|||
def on_close(self, action, param):
|
||||
if self.data.is_dirty():
|
||||
dlg = Gtk.Dialog(title="Warning: Unsaved data",
|
||||
transient_for=self, modal=True)
|
||||
transient_for=self, flags=Gtk.DialogFlags.MODAL)
|
||||
dlg.add_buttons(Gtk.STOCK_YES, Gtk.ResponseType.YES,
|
||||
Gtk.STOCK_NO, Gtk.ResponseType.NO)
|
||||
dlg.set_default_size(150, 100)
|
||||
|
|
@ -1480,14 +1473,9 @@ class OLD_DataWindow(wx.Frame):
|
|||
cluster_viewer = ClusterViewer(win, size=wx.Size(480, 340))
|
||||
|
||||
dset = self.data[self._current_dset]
|
||||
#s = StringIO()
|
||||
#s.write(dset.get_parameter(group='Cluster', name='cluster')['value'])
|
||||
#_s = dset.get_parameter(group='Cluster', name='cluster')['value']
|
||||
#print(_s)
|
||||
# rewind to the begining of the string
|
||||
#s.seek(0)
|
||||
#atoms = ase.io.read(s, format='xyz')
|
||||
atoms = dset.get_cluster()
|
||||
s = StringIO()
|
||||
s.write(dset.get_parameter(group='Cluster', name='cluster')['value'])
|
||||
atoms = ase.io.read(s, format='xyz')
|
||||
cluster_viewer.set_atoms(atoms, rescale=True, center=True)
|
||||
cluster_viewer.rotate_atoms(0., 180.)
|
||||
cluster_viewer.rotate_atoms(-45., -45.)
|
||||
|
|
@ -1688,7 +1676,7 @@ class OLD_DataWindow(wx.Frame):
|
|||
|
||||
|
||||
if __name__ == "__main__":
|
||||
if False:
|
||||
if True:
|
||||
data = Data('all my data')
|
||||
dset = data.add_dset('Dataset 0')
|
||||
X = np.arange(0, 20)
|
||||
|
|
@ -1724,7 +1712,6 @@ if __name__ == "__main__":
|
|||
view.select('x', 'y')
|
||||
|
||||
data.view()
|
||||
exit()
|
||||
import sys
|
||||
data = Data.load(sys.argv[1])
|
||||
data.view()
|
||||
#import sys
|
||||
#data = Data.load(sys.argv[1])
|
||||
#data.view()
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
|
|
@ -16,9 +15,9 @@
|
|||
# You should have received a copy of the GNU General Public License
|
||||
# along with this msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/iodata_wx.py
|
||||
# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
|
||||
# Committed by : sylvain tricot <sylvain.tricot@univ-rennes1.fr>
|
||||
# Source file : src/msspec/iodata.py
|
||||
# Last modified: ven. 10 avril 2020 17:23:11
|
||||
# Committed by : "Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>"
|
||||
|
||||
|
||||
"""
|
||||
|
|
@ -438,24 +437,24 @@ class DataSet(object):
|
|||
for k, v in parameters.items():
|
||||
if k == 'Cluster':
|
||||
continue
|
||||
s += "# {}:\n".format(k)
|
||||
s += f"# {k}:\n"
|
||||
if not(isinstance(v, list)):
|
||||
v = [v,]
|
||||
for p in v:
|
||||
s += "# {} = {} {}\n".format(p['name'], p['value'], p['unit'])
|
||||
s += f"# {p['name']} = {p['value']} {p['unit']}\n"
|
||||
return s
|
||||
|
||||
colnames = self.columns()
|
||||
with open(filename, mode) as fd:
|
||||
# write the date and time of export
|
||||
now = datetime.now()
|
||||
fd.write("# Data exported on {}\n".format(now))
|
||||
fd.write(f"# Data exported on {now}\n")
|
||||
fd.write(rule)
|
||||
|
||||
# Append notes
|
||||
fd.write("# NOTES:\n")
|
||||
for line in self.notes.split('\n'):
|
||||
fd.write("# {}\n".format(line))
|
||||
fd.write(f"# {line}\n")
|
||||
fd.write(rule)
|
||||
|
||||
# Append parameters
|
||||
|
|
|
|||
|
|
@ -1,24 +1,6 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
# This file is part of msspec.
|
||||
#
|
||||
# msspec 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 3 of the License, or
|
||||
# (at your option) any later version.
|
||||
# msspec 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 msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/looper.py
|
||||
# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
|
||||
# Committed by : sylvain tricot <sylvain.tricot@univ-rennes1.fr>
|
||||
# coding: utf8
|
||||
# -*- encoding: future_fstrings -*-
|
||||
# vim: set et sw=4 ts=4 nu tw=79 cc=+1:
|
||||
|
||||
from collections import OrderedDict
|
||||
from functools import partial
|
||||
|
|
@ -39,7 +21,7 @@ class Variable:
|
|||
self.doc = doc
|
||||
|
||||
def __repr__(self):
|
||||
return "<Variable(\'{}\')>".format(self.name)
|
||||
return f"<Variable(\'{self.name}\')>"
|
||||
|
||||
class Sweep:
|
||||
def __init__(self, key, comments="", unit=None,
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
|
|
@ -19,8 +18,8 @@
|
|||
# along with this msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/misc.py
|
||||
# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
|
||||
# Committed by : sylvain tricot <sylvain.tricot@univ-rennes1.fr>
|
||||
# Last modified: ven. 10 avril 2020 17:30:42
|
||||
# Committed by : "Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>"
|
||||
|
||||
|
||||
"""
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
|
|
@ -19,8 +18,8 @@
|
|||
# along with this msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/parameters.py
|
||||
# Last modified: Tue, 15 Feb 2022 15:37:28 +0100
|
||||
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>
|
||||
# Last modified: ven. 10 avril 2020 17:31:50
|
||||
# Committed by : "Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>"
|
||||
|
||||
|
||||
"""
|
||||
|
|
@ -839,17 +838,6 @@ class GlobalParameters(BaseParameters):
|
|||
self.phagen_parameters.calctype = phagen_calctype
|
||||
self.spec_parameters.calctype_spectro = spec_calctype
|
||||
|
||||
def bind_polarization(self, p):
|
||||
if p.value is None:
|
||||
ipol = 0
|
||||
elif p.value == 'linear_qOz':
|
||||
ipol = 1
|
||||
elif p.value == 'linear_xOy':
|
||||
ipol = -1
|
||||
elif p.value == 'circular':
|
||||
ipol = 2
|
||||
self.spec_parameters.calctype_ipol = ipol
|
||||
|
||||
def bind_spinpol(self, p):
|
||||
if p.value == True:
|
||||
LOGGER.error('Spin polarization is not yet enabled in the Python version.')
|
||||
|
|
@ -2024,20 +2012,20 @@ class CompCurveGeneralParameters(BaseParameters):
|
|||
value = p.allowed_values.index(p.value)
|
||||
self.compcurve_parameters.general_norm = value
|
||||
LOGGER.info("Curve Comparison: Normalization mode set to "
|
||||
"\"{}\"".format(p.value))
|
||||
f"\"{p.value}\"")
|
||||
|
||||
def bind_rescale(self, p):
|
||||
self.compcurve_parameters.general_iscale = int(p.value)
|
||||
state = "deactivated"
|
||||
if p.value:
|
||||
state = "activated"
|
||||
LOGGER.info("Curve Comparison: Rescaling of data {}".format(state))
|
||||
LOGGER.info(f"Curve Comparison: Rescaling of data {state}")
|
||||
|
||||
def bind_function(self, p):
|
||||
value = p.allowed_values.index(p.value)
|
||||
self.compcurve_parameters.general_icur = value
|
||||
LOGGER.info("Curve Comparison: Type of data used for comparison "
|
||||
"set to \"{}\"".format(p.value))
|
||||
f"set to \"{p.value}\"")
|
||||
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -28,7 +28,7 @@ c
|
|||
integer fl_, rdx_
|
||||
c
|
||||
parameter ( rdx_ = 1600,
|
||||
$ lmax_ = 80,
|
||||
$ lmax_ = 50,
|
||||
$ npss = lmax_ + 2,
|
||||
$ fl_ = 2*npss + 1,
|
||||
$ nef_ = 10,
|
||||
|
|
|
|||
|
|
@ -14625,7 +14625,7 @@ c check = .true.
|
|||
!
|
||||
do
|
||||
!
|
||||
if (( r_real ( i ) > r_in ) .or. ( i .ge. size(r_real) )) then
|
||||
if ( r_real ( i ) > r_in ) then
|
||||
|
||||
exit
|
||||
|
||||
|
|
|
|||
|
|
@ -1,6 +1,6 @@
|
|||
.PHONY: all phd_se phd_mi phd_ce eig_mi eig_pw comp_curve clean
|
||||
.PHONY: all phd_se phd_mi eig_mi eig_pw comp_curve clean
|
||||
|
||||
all: phd_se phd_mi phd_ce eig_mi eig_pw comp_curve
|
||||
all: phd_se phd_mi eig_mi eig_pw comp_curve
|
||||
|
||||
phd_se:
|
||||
@+$(MAKE) -f phd_se_noso_nosp_nosym.mk all
|
||||
|
|
@ -8,9 +8,6 @@ phd_se:
|
|||
phd_mi:
|
||||
@+$(MAKE) -f phd_mi_noso_nosp_nosym.mk all
|
||||
|
||||
phd_ce:
|
||||
@+$(MAKE) -f phd_ce_noso_nosp_nosym.mk all
|
||||
|
||||
eig_mi:
|
||||
@+$(MAKE) -f eig_mi.mk all
|
||||
|
||||
|
|
@ -23,7 +20,6 @@ comp_curve:
|
|||
clean::
|
||||
@+$(MAKE) -f phd_se_noso_nosp_nosym.mk $@
|
||||
@+$(MAKE) -f phd_mi_noso_nosp_nosym.mk $@
|
||||
@+$(MAKE) -f phd_ce_noso_nosp_nosym.mk $@
|
||||
@+$(MAKE) -f eig_mi.mk $@
|
||||
@+$(MAKE) -f eig_pw.mk $@
|
||||
@+$(MAKE) -f comp_curve.mk $@
|
||||
|
|
|
|||
|
|
@ -178,10 +178,6 @@ CKMD WRITE(IUO1,*) ' '
|
|||
CKMD WRITE(IUO1,*) ' ---> WORK(1),INFO =',WORK(1),INFO
|
||||
CKMD WRITE(IUO1,*) ' '
|
||||
CKMD ENDIF
|
||||
C
|
||||
CKMD Save eigenvalues to unformatted stream file eigenvalues.dat
|
||||
C
|
||||
call save_eigenvalues(w, jlin, e_kin)
|
||||
C
|
||||
N_EIG=0
|
||||
C
|
||||
|
|
|
|||
|
|
@ -1,37 +0,0 @@
|
|||
c
|
||||
c=======================================================================
|
||||
c
|
||||
subroutine save_eigenvalues (evalues, n, ke)
|
||||
c
|
||||
implicit none
|
||||
c
|
||||
integer, intent(in) :: n
|
||||
real, intent(in) :: ke
|
||||
complex*16, intent(in) :: evalues(n)
|
||||
c
|
||||
c Local variables
|
||||
c
|
||||
integer :: io
|
||||
logical :: exists
|
||||
c
|
||||
c
|
||||
inquire(file='eigenvalues.dat', exist=exists)
|
||||
c
|
||||
if (exists) then
|
||||
open(newunit=io, file='eigenvalues.dat', status='old',
|
||||
+ form='unformatted', access='stream', action='write',
|
||||
+ position='append')
|
||||
else
|
||||
open(newunit=io, file='eigenvalues.dat', status='new',
|
||||
+ form='unformatted', access='stream', action='write')
|
||||
end if
|
||||
c
|
||||
write(io) ke, n, evalues(1:n)
|
||||
c
|
||||
close(io)
|
||||
c
|
||||
return
|
||||
end subroutine save_eigenvalues
|
||||
c
|
||||
c=======================================================================
|
||||
c
|
||||
|
|
@ -2,8 +2,7 @@ memalloc_src := memalloc/dim_mod.f memalloc/modules.f memalloc/all
|
|||
cluster_gen_src := $(wildcard cluster_gen/*.f)
|
||||
common_sub_src := $(wildcard common_sub/*.f)
|
||||
renormalization_src := $(wildcard renormalization/*.f)
|
||||
#eig_common_src := $(wildcard eig/common/*.f)
|
||||
eig_common_src := $(filter-out eig/common/lapack_eig.f, $(wildcard eig/common/*.f))
|
||||
eig_common_src := $(wildcard eig/common/*.f)
|
||||
eig_mi_src := $(wildcard eig/mi/*.f)
|
||||
|
||||
SRCS = $(memalloc_src) $(cluster_gen_src) $(common_sub_src) $(renormalization_src) $(eig_common_src) $(eig_mi_src)
|
||||
|
|
|
|||
|
|
@ -25,9 +25,6 @@
|
|||
USE OUTUNITS_MOD
|
||||
USE PARCAL_MOD
|
||||
USE PARCAL_A_MOD
|
||||
USE CORREXP_MOD
|
||||
USE GAUNT_C_MOD
|
||||
USE Q_ARRAY_MOD
|
||||
USE RELADS_MOD
|
||||
USE RELAX_MOD
|
||||
USE RESEAU_MOD
|
||||
|
|
@ -139,7 +136,6 @@
|
|||
CALL ALLOC_OUTUNITS()
|
||||
CALL ALLOC_PARCAL()
|
||||
CALL ALLOC_PARCAL_A()
|
||||
CALL ALLOC_Q_ARRAY()
|
||||
CALL ALLOC_RELADS()
|
||||
CALL ALLOC_RELAX()
|
||||
CALL ALLOC_RENORM()
|
||||
|
|
@ -177,7 +173,6 @@
|
|||
CALL ALLOC_C_G()
|
||||
CALL ALLOC_C_G_A()
|
||||
CALL ALLOC_C_G_M()
|
||||
CALL ALLOC_CORREXP()
|
||||
CALL ALLOC_DEXPFAC2()
|
||||
CALL ALLOC_DFACTSQ()
|
||||
CALL ALLOC_EIGEN()
|
||||
|
|
@ -191,7 +186,6 @@
|
|||
CALL ALLOC_SPECTRUM()
|
||||
CALL ALLOC_DIRECT()
|
||||
CALL ALLOC_DIRECT_A()
|
||||
CALL ALLOC_GAUNT_C()
|
||||
CALL ALLOC_PATH()
|
||||
CALL ALLOC_ROT()
|
||||
CALL ALLOC_ROT_CUB()
|
||||
|
|
|
|||
|
|
@ -34,7 +34,6 @@ C ===============================================================
|
|||
INTEGER NCG_M
|
||||
INTEGER N_BESS, N_GAUNT
|
||||
INTEGER NLTWO
|
||||
INTEGER NLMM
|
||||
C ===============================================================
|
||||
CONTAINS
|
||||
SUBROUTINE INIT_DIM()
|
||||
|
|
@ -61,10 +60,9 @@ C ===============================================================
|
|||
|
||||
C N_BESS=100*NL_M
|
||||
C N_GAUNT=5*NL_M
|
||||
N_BESS=300*NL_M
|
||||
N_BESS=200*NL_M
|
||||
N_GAUNT=10*NL_M
|
||||
|
||||
NLTWO=2*NL_M
|
||||
NLMM=LINMAX*NGR_M
|
||||
END SUBROUTINE INIT_DIM
|
||||
END MODULE DIM_MOD
|
||||
|
|
|
|||
|
|
@ -192,20 +192,6 @@ C=======================================================================
|
|||
END SUBROUTINE ALLOC_COOR
|
||||
END MODULE COOR_MOD
|
||||
|
||||
C=======================================================================
|
||||
MODULE CORREXP_MOD
|
||||
IMPLICIT NONE
|
||||
COMPLEX*16, ALLOCATABLE, DIMENSION(:,:) :: A
|
||||
CONTAINS
|
||||
SUBROUTINE ALLOC_CORREXP()
|
||||
USE DIM_MOD
|
||||
IF (ALLOCATED(A)) THEN
|
||||
DEALLOCATE(A)
|
||||
ENDIF
|
||||
ALLOCATE(A(NLMM,NLMM))
|
||||
END SUBROUTINE ALLOC_CORREXP
|
||||
END MODULE CORREXP_MOD
|
||||
|
||||
C=======================================================================
|
||||
MODULE DEBWAL_MOD
|
||||
IMPLICIT NONE
|
||||
|
|
@ -431,20 +417,6 @@ C=======================================================================
|
|||
END SUBROUTINE ALLOC_PARCAL_A
|
||||
END MODULE PARCAL_A_MOD
|
||||
|
||||
C=======================================================================
|
||||
MODULE Q_ARRAY_MOD
|
||||
IMPLICIT NONE
|
||||
REAL, ALLOCATABLE, DIMENSION(:) :: Q
|
||||
CONTAINS
|
||||
SUBROUTINE ALLOC_Q_ARRAY()
|
||||
USE DIM_MOD
|
||||
IF (ALLOCATED(Q)) THEN
|
||||
DEALLOCATE(Q)
|
||||
ENDIF
|
||||
ALLOCATE(Q(NGR_M))
|
||||
END SUBROUTINE ALLOC_Q_ARRAY
|
||||
END MODULE Q_ARRAY_MOD
|
||||
|
||||
C=======================================================================
|
||||
MODULE RELADS_MOD
|
||||
IMPLICIT NONE
|
||||
|
|
@ -806,20 +778,6 @@ C=======================================================================
|
|||
END SUBROUTINE ALLOC_DEXPFAC
|
||||
END MODULE DEXPFAC_MOD
|
||||
|
||||
C=======================================================================
|
||||
MODULE GAUNT_C_MOD
|
||||
IMPLICIT NONE
|
||||
REAL*8, ALLOCATABLE, DIMENSION(:,:,:) :: GNT
|
||||
CONTAINS
|
||||
SUBROUTINE ALLOC_GAUNT_C()
|
||||
USE DIM_MOD
|
||||
IF (ALLOCATED(GNT)) THEN
|
||||
DEALLOCATE(GNT)
|
||||
ENDIF
|
||||
ALLOCATE(GNT(0:N_GAUNT,LINMAX,LINMAX))
|
||||
END SUBROUTINE ALLOC_GAUNT_C
|
||||
END MODULE GAUNT_C_MOD
|
||||
|
||||
C=======================================================================
|
||||
MODULE LOGAMAD_MOD
|
||||
IMPLICIT NONE
|
||||
|
|
|
|||
|
|
@ -1,11 +0,0 @@
|
|||
memalloc_src := memalloc/dim_mod.f memalloc/modules.f memalloc/allocation.f
|
||||
cluster_gen_src := $(wildcard cluster_gen/*.f)
|
||||
common_sub_src := $(wildcard common_sub/*.f)
|
||||
renormalization_src := $(wildcard renormalization/*.f)
|
||||
phd_ce_noso_nosp_nosym_src := $(filter-out phd_ce_noso_nosp_nosym/lapack_axb.f, $(wildcard phd_ce_noso_nosp_nosym/*.f))
|
||||
|
||||
SRCS = $(memalloc_src) $(cluster_gen_src) $(common_sub_src) $(renormalization_src) $(phd_ce_noso_nosp_nosym_src)
|
||||
MAIN_F = phd_ce_noso_nosp_nosym/main.f
|
||||
SO = _phd_ce_noso_nosp_nosym.so
|
||||
|
||||
include ../../../options.mk
|
||||
|
|
@ -1,41 +0,0 @@
|
|||
C
|
||||
C======================================================================
|
||||
C
|
||||
SUBROUTINE CMNGR(NAT,NGR,CMN)
|
||||
C
|
||||
C input : NAT,NGR
|
||||
C output : CMN
|
||||
C
|
||||
C This subroutine calculate C(NAT-N,M-N) where,
|
||||
C 1<=M<=NGR<=NAT,1<=N<=M
|
||||
C C(NAT-N,M-N) is stored as CMN(N,M)
|
||||
C
|
||||
C H.-F. Zhao 2007
|
||||
C
|
||||
USE DIM_MOD
|
||||
C
|
||||
INTEGER NAT,NGR
|
||||
C
|
||||
REAL CMN(NGR_M,NGR_M)
|
||||
C
|
||||
IF(NGR.GT.NAT) THEN
|
||||
WRITE(6,*) 'NGR is larger than NAT, which is wrong'
|
||||
STOP
|
||||
ENDIF
|
||||
C
|
||||
DO M=1,NGR
|
||||
DO N=1,NGR
|
||||
CMN(N,M)=0.
|
||||
ENDDO
|
||||
CMN(M,M)=1.
|
||||
ENDDO
|
||||
C
|
||||
DO M=1,NGR
|
||||
DO N=M-1,1,-1
|
||||
CMN(N,M)=CMN(N+1,M)*FLOAT(NAT-N)/FLOAT(M-N)
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
RETURN
|
||||
C
|
||||
END
|
||||
|
|
@ -1,46 +0,0 @@
|
|||
C
|
||||
C======================================================================
|
||||
C
|
||||
SUBROUTINE COEFPQ(NAT,NGR)
|
||||
C
|
||||
C This subroutine computes the P(n,m) and Q(n) coefficients
|
||||
C involved in the correlation expansion formulation
|
||||
C
|
||||
C Reference : equations (2.15) and (2.16) of
|
||||
C H. Zhao, D. Sebilleau and Z. Wu,
|
||||
C J. Phys.: Condens. Matter 20, 275241 (2008)
|
||||
C
|
||||
C H.-F. Zhao 2007
|
||||
C
|
||||
USE DIM_MOD
|
||||
USE Q_ARRAY_MOD
|
||||
C
|
||||
INTEGER NAT,NGR
|
||||
C
|
||||
REAL CMN(NGR_M,NGR_M),P(NGR_M,NGR_M)
|
||||
C
|
||||
C
|
||||
IF(NGR.GT.NAT) THEN
|
||||
WRITE(6,*) 'NGR is larger than NAT, which is wrong'
|
||||
STOP
|
||||
ENDIF
|
||||
C
|
||||
CALL CMNGR(NAT,NGR,CMN)
|
||||
C
|
||||
DO N=1,NGR
|
||||
P(N,N)=1.
|
||||
Q(N)=P(N,N)
|
||||
DO M=N+1,NGR
|
||||
P(N,M)=0.
|
||||
DO I=N,M-1
|
||||
P(N,M)=P(N,M)-P(N,I)*CMN(I,M)
|
||||
ENDDO
|
||||
Q(N)=Q(N)+P(N,M)
|
||||
C
|
||||
ENDDO
|
||||
C
|
||||
ENDDO
|
||||
C
|
||||
RETURN
|
||||
C
|
||||
END
|
||||
|
|
@ -1,47 +0,0 @@
|
|||
C
|
||||
C======================================================================
|
||||
C
|
||||
SUBROUTINE COREXP_SAVM(JE,IGR,NGR,NLM,ITYPE,IGS,TAU)
|
||||
C
|
||||
C This subroutine call the correlation matrices calculations
|
||||
C for a given order IGR
|
||||
C
|
||||
C H.-F. Zhao : 2007
|
||||
C
|
||||
USE DIM_MOD
|
||||
USE COOR_MOD
|
||||
USE Q_ARRAY_MOD
|
||||
USE TRANS_MOD
|
||||
C
|
||||
INTEGER NLM(NGR_M),ITYPE(NGR_M),IGS(NGR_M)
|
||||
C
|
||||
REAL QI
|
||||
C
|
||||
COMPLEX*16 TAU(LINMAX,LINFMAX,NATCLU_M)
|
||||
C
|
||||
C
|
||||
DO ITYP=1,N_PROT
|
||||
NBTYP=NATYP(ITYP)
|
||||
NLM(IGR)=LMAX(ITYP,JE)
|
||||
ITYPE(IGR)=ITYP
|
||||
DO NUM=1,NBTYP
|
||||
IGS(IGR)=NCORR(NUM,ITYP)
|
||||
C
|
||||
IF(IGS(IGR).GT.IGS(IGR-1)) THEN
|
||||
QI=Q(IGR)
|
||||
CALL MPIS(IGR,NLM,ITYPE,IGS,JE,QI,TAU)
|
||||
C
|
||||
IGR=IGR+1
|
||||
IF(IGR.LE.NGR) THEN
|
||||
CALL COREXP_SAVM1(JE,IGR,NGR,NLM,ITYPE,IGS,TAU)
|
||||
ENDIF
|
||||
IGR=IGR-1
|
||||
C
|
||||
ENDIF
|
||||
C
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
RETURN
|
||||
C
|
||||
END
|
||||
|
|
@ -1,19 +0,0 @@
|
|||
C
|
||||
C======================================================================
|
||||
C
|
||||
SUBROUTINE COREXP_SAVM1(JE,IGR,NGR,NLM,ITYPE,IGS,TAU)
|
||||
C
|
||||
C This subroutine allows a recursive use of COREXP_SAVM
|
||||
C
|
||||
C H.-F. Zhao : 2007
|
||||
C
|
||||
USE DIM_MOD
|
||||
C
|
||||
INTEGER NLM(NGR_M),ITYPE(NGR_M),IGS(NGR_M)
|
||||
COMPLEX*16 TAU(LINMAX,LINFMAX,NATCLU_M)
|
||||
C
|
||||
CALL COREXP_SAVM(JE,IGR,NGR,NLM,ITYPE,IGS,TAU)
|
||||
C
|
||||
RETURN
|
||||
C
|
||||
END
|
||||
|
|
@ -1,121 +0,0 @@
|
|||
C
|
||||
C=======================================================================
|
||||
C
|
||||
SUBROUTINE COUMAT(ITL,MI,LF,MF,DELTA,RADIAL,MATRIX)
|
||||
C
|
||||
C This routine calculates the spin-independent PhD optical matrix
|
||||
C elements for dipolar excitations. It is stored in
|
||||
C MATRIX(JDIR,JPOL)
|
||||
C
|
||||
C Here, the conventions are :
|
||||
C
|
||||
C IPOL=1 : linearly polarized light
|
||||
C IPOL=2 : circularly polarized light
|
||||
C
|
||||
C JPOL=1 : +/x polarization for circular/linear light
|
||||
C JPOL=2 : -/y polarization for circular/linear light
|
||||
C
|
||||
C When IDICHR=0, JDIR = 1,2 and 3 correspond respectively to the x,y
|
||||
C and z directions for the linear polarization. But for IDICHR=1,
|
||||
C these basis directions are those of the position of the light.
|
||||
C
|
||||
C Last modified : 8 Dec 2008
|
||||
C
|
||||
USE DIM_MOD
|
||||
C
|
||||
USE INIT_L_MOD , L2 => NNL, L3 => LF1, L4 => LF2, L5 => ISTEP_LF
|
||||
USE SPIN_MOD , I1 => ISPIN, N1 => NSPIN, N2 => NSPIN2, I2 => ISFLI
|
||||
&P, I8 => IR_DIA, N3 => NSTEP
|
||||
USE TYPCAL_MOD , I3 => IPHI, I4 => IE, I5 => ITHETA, I6 => IFTHET,
|
||||
& I7 => IMOD, I9 => I_CP, I10 => I_EXT
|
||||
C
|
||||
COMPLEX MATRIX(3,2),SUM_1,SUM_2,DELTA,YLM(3,-1:1),RADIAL
|
||||
COMPLEX ONEC,IC,IL,COEF,PROD
|
||||
C
|
||||
REAL RLM(1-NL_M:NL_M-1,1-NL_M:NL_M-1,0:NL_M-1),GNT(0:N_GAUNT)
|
||||
REAL THETA(3),PHI(3)
|
||||
C
|
||||
DATA PI4S3,C_LIN,SQR2 /4.188790,1.447202,1.414214/
|
||||
DATA PIS2 /1.570796/
|
||||
C
|
||||
ONEC=(1.,0.)
|
||||
IC=(0.,1.)
|
||||
C
|
||||
IF(INITL.EQ.0) GOTO 2
|
||||
C
|
||||
M=MF-MI
|
||||
C
|
||||
IF(MOD(LF,4).EQ.0) THEN
|
||||
IL=ONEC
|
||||
ELSEIF(MOD(LF,4).EQ.1) THEN
|
||||
IL=IC
|
||||
ELSEIF(MOD(LF,4).EQ.2) THEN
|
||||
IL=-ONEC
|
||||
ELSEIF(MOD(LF,4).EQ.3) THEN
|
||||
IL=-IC
|
||||
ENDIF
|
||||
C
|
||||
CALL GAUNT(LI,MI,LF,MF,GNT)
|
||||
C
|
||||
IF(ITL.EQ.0) THEN
|
||||
c COEF=CEXP(IC*DELTA)*CONJG(IL)
|
||||
COEF=CEXP(IC*DELTA)*IL
|
||||
ELSE
|
||||
IF(IDICHR.EQ.0) THEN
|
||||
c COEF=PI4S3*CONJG(IL)
|
||||
COEF=PI4S3*IL
|
||||
ELSE
|
||||
c COEF=C_LIN*CONJG(IL)
|
||||
COEF=C_LIN*IL
|
||||
ENDIF
|
||||
ENDIF
|
||||
C
|
||||
PROD=COEF*RADIAL*GNT(1)
|
||||
C
|
||||
IF(IDICHR.EQ.0) THEN
|
||||
YLM(1,-1)=(0.345494,0.)
|
||||
YLM(1,0)=(0.,0.)
|
||||
YLM(1,1)=(-0.345494,0.)
|
||||
YLM(2,-1)=(0.,-0.345494)
|
||||
YLM(2,0)=(0.,0.)
|
||||
YLM(2,1)=(0.,-0.345494)
|
||||
YLM(3,-1)=(0.,0.)
|
||||
YLM(3,0)=(0.488602,0.)
|
||||
YLM(3,1)=(0.,0.)
|
||||
C
|
||||
DO JDIR=1,3
|
||||
MATRIX(JDIR,1)=PROD*CONJG(YLM(JDIR,M))
|
||||
ENDDO
|
||||
C
|
||||
ELSEIF(IDICHR.GE.1) THEN
|
||||
C
|
||||
THETA(1)=PIS2
|
||||
PHI(1)=0.
|
||||
THETA(2)=PIS2
|
||||
PHI(2)=PIS2
|
||||
THETA(3)=0.
|
||||
PHI(3)=0.
|
||||
C
|
||||
DO JDIR=1,3
|
||||
CALL DJMN(THETA(JDIR),RLM,1)
|
||||
SUM_1=RLM(-1,M,1)*PROD*CEXP((0.,-1.)*M*PHI(JDIR))
|
||||
SUM_2=RLM(1,M,1)*PROD*CEXP((0.,-1.)*M*PHI(JDIR))
|
||||
IF(IPOL.EQ.2) THEN
|
||||
MATRIX(JDIR,1)=SQR2*SUM_1
|
||||
MATRIX(JDIR,2)=SQR2*SUM_2
|
||||
ELSEIF(ABS(IPOL).EQ.1) THEN
|
||||
MATRIX(JDIR,1)=(SUM_2-SUM_1)
|
||||
MATRIX(JDIR,2)=(SUM_2+SUM_1)*IC
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDIF
|
||||
GOTO 1
|
||||
C
|
||||
2 DO JDIR=1,3
|
||||
MATRIX(JDIR,1)=ONEC
|
||||
MATRIX(JDIR,2)=ONEC
|
||||
ENDDO
|
||||
C
|
||||
1 RETURN
|
||||
C
|
||||
END
|
||||
|
|
@ -1,85 +0,0 @@
|
|||
C
|
||||
C=======================================================================
|
||||
C
|
||||
SUBROUTINE DWSPH(JTYP,JE,X,TLT,ISPEED)
|
||||
C
|
||||
C This routine recomputes the T-matrix elements taking into account the
|
||||
C mean square displacements.
|
||||
C
|
||||
C When the argument X is tiny, no vibrations are taken into account
|
||||
C
|
||||
C Last modified : 25 Apr 2013
|
||||
C
|
||||
USE DIM_MOD
|
||||
C
|
||||
USE TRANS_MOD
|
||||
C
|
||||
DIMENSION GNT(0:N_GAUNT)
|
||||
C
|
||||
COMPLEX TLT(0:NT_M,4,NATM,NE_M),SL1,ZEROC
|
||||
C
|
||||
COMPLEX*16 FFL(0:2*NL_M)
|
||||
C
|
||||
DATA PI4,EPS /12.566371,1.0E-10/
|
||||
C
|
||||
ZEROC=(0.,0.)
|
||||
C
|
||||
IF(X.GT.EPS) THEN
|
||||
C
|
||||
C Standard case: vibrations
|
||||
C
|
||||
IF(ISPEED.LT.0) THEN
|
||||
NSUM_LB=ABS(ISPEED)
|
||||
ENDIF
|
||||
C
|
||||
COEF=PI4*EXP(-X)
|
||||
NL2=2*LMAX(JTYP,JE)+2
|
||||
IBESP=5
|
||||
MG1=0
|
||||
MG2=0
|
||||
C
|
||||
CALL BESPHE(NL2,IBESP,X,FFL)
|
||||
C
|
||||
DO L=0,LMAX(JTYP,JE)
|
||||
XL=FLOAT(L+L+1)
|
||||
SL1=ZEROC
|
||||
C
|
||||
DO L1=0,LMAX(JTYP,JE)
|
||||
XL1=FLOAT(L1+L1+1)
|
||||
CALL GAUNT(L,MG1,L1,MG2,GNT)
|
||||
L2MIN=ABS(L1-L)
|
||||
IF(ISPEED.GE.0) THEN
|
||||
L2MAX=L1+L
|
||||
ELSEIF(ISPEED.LT.0) THEN
|
||||
L2MAX=L2MIN+2*(NSUM_LB-1)
|
||||
ENDIF
|
||||
SL2=0.
|
||||
C
|
||||
DO L2=L2MIN,L2MAX,2
|
||||
XL2=FLOAT(L2+L2+1)
|
||||
C=SQRT(XL1*XL2/(PI4*XL))
|
||||
SL2=SL2+C*GNT(L2)*REAL(DREAL(FFL(L2)))
|
||||
ENDDO
|
||||
C
|
||||
SL1=SL1+SL2*TL(L1,1,JTYP,JE)
|
||||
ENDDO
|
||||
C
|
||||
TLT(L,1,JTYP,JE)=COEF*SL1
|
||||
C
|
||||
ENDDO
|
||||
C
|
||||
ELSE
|
||||
C
|
||||
C Argument X tiny: no vibrations
|
||||
C
|
||||
DO L=0,LMAX(JTYP,JE)
|
||||
C
|
||||
TLT(L,1,JTYP,JE)=TL(L,1,JTYP,JE)
|
||||
C
|
||||
ENDDO
|
||||
C
|
||||
ENDIF
|
||||
C
|
||||
RETURN
|
||||
C
|
||||
END
|
||||
|
|
@ -1,26 +0,0 @@
|
|||
C
|
||||
C=======================================================================
|
||||
C
|
||||
SUBROUTINE FACDIF(COSTH,JAT,JE,FTHETA)
|
||||
C
|
||||
C This routine computes the plane wave scattering factor
|
||||
C
|
||||
USE DIM_MOD
|
||||
C
|
||||
USE TRANS_MOD
|
||||
C
|
||||
DIMENSION PL(0:100)
|
||||
C
|
||||
COMPLEX FTHETA
|
||||
C
|
||||
FTHETA=(0.,0.)
|
||||
NL=LMAX(JAT,JE)+1
|
||||
CALL POLLEG(NL,COSTH,PL)
|
||||
DO 20 L=0,NL-1
|
||||
FTHETA=FTHETA+(2*L+1)*TL(L,1,JAT,JE)*PL(L)
|
||||
20 CONTINUE
|
||||
FTHETA=FTHETA/VK(JE)
|
||||
C
|
||||
RETURN
|
||||
C
|
||||
END
|
||||
|
|
@ -1,113 +0,0 @@
|
|||
C
|
||||
C=======================================================================
|
||||
C
|
||||
SUBROUTINE FACDIF1(VKE,RJ,RJK,THRJ,PHIRJ,BETA,GAMMA,L,M,FSPH,JAT,J
|
||||
&E,*)
|
||||
C
|
||||
C This routine computes a spherical wave scattering factor
|
||||
C
|
||||
C Last modified : 03/04/2006
|
||||
C
|
||||
USE DIM_MOD
|
||||
USE APPROX_MOD
|
||||
USE EXPFAC_MOD
|
||||
USE TRANS_MOD
|
||||
USE TYPCAL_MOD , I2 => IPHI, I3 => IE, I4 => ITHETA, I5 => IMOD, I
|
||||
&6 => IPOL, I7 => I_CP, I8 => I_EXT, I9 => I_TEST
|
||||
C
|
||||
DIMENSION PLMM(0:100,0:100)
|
||||
DIMENSION D(1-NL_M:NL_M-1,1-NL_M:NL_M-1,0:NL_M-1)
|
||||
C
|
||||
COMPLEX HLM(0:NO_ST_M,0:NL_M-1),HLN(0:NO_ST_M,0:NL_M-1),FSPH,RHOJ
|
||||
COMPLEX HLM1,HLM2,HLM3,HLM4,ALMU,BLMU,SLP,SNU,SMU,VKE
|
||||
COMPLEX RHOJK
|
||||
C
|
||||
C
|
||||
DATA PI/3.141593/
|
||||
C
|
||||
A=1.
|
||||
INTER=0
|
||||
IF(ITL.EQ.1) VKE=VK(JE)
|
||||
RHOJ=VKE*RJ
|
||||
RHOJK=VKE*RJK
|
||||
HLM1=(1.,0.)
|
||||
HLM2=(1.,0.)
|
||||
HLM3=(1.,0.)
|
||||
HLM4=(1.,0.)
|
||||
IEM=1
|
||||
CSTH=COS(BETA)
|
||||
IF((IFTHET.EQ.0).OR.(THRJ.LT.0.0001)) THEN
|
||||
INTER=1
|
||||
BLMU=SQRT(4.*PI/FLOAT(2*L+1))*CEXP((0.,-1.)*M*(PHIRJ-PI))
|
||||
ENDIF
|
||||
CALL PLM(CSTH,PLMM,LMAX(JAT,JE))
|
||||
IF(ISPHER.EQ.0) NO1=0
|
||||
IF(ISPHER.EQ.1) THEN
|
||||
IF(NO.EQ.8) THEN
|
||||
NO1=LMAX(JAT,JE)+1
|
||||
ELSE
|
||||
NO1=NO
|
||||
ENDIF
|
||||
CALL POLHAN(ISPHER,NO1,LMAX(JAT,JE),RHOJ,HLM)
|
||||
IF(IEM.EQ.0) THEN
|
||||
HLM4=HLM(0,L)
|
||||
ENDIF
|
||||
IF(RJK.GT.0.0001) THEN
|
||||
NDUM=0
|
||||
CALL POLHAN(ISPHER,NDUM,LMAX(JAT,JE),RHOJK,HLN)
|
||||
ENDIF
|
||||
CALL DJMN(THRJ,D,L)
|
||||
A1=ABS(D(0,M,L))
|
||||
IF(((A1.LT.0.0001).AND.(IFTHET.EQ.1)).AND.(INTER.EQ.0)) RETURN 1
|
||||
&
|
||||
ENDIF
|
||||
MUMAX=MIN0(L,NO1)
|
||||
SMU=(0.,0.)
|
||||
DO 10 MU=0,MUMAX
|
||||
IF(MOD(MU,2).EQ.0) THEN
|
||||
B=1.
|
||||
ELSE
|
||||
B=-1.
|
||||
IF(SIN(BETA).LT.0.) THEN
|
||||
A=-1.
|
||||
ENDIF
|
||||
ENDIF
|
||||
IF(ISPHER.LE.1) THEN
|
||||
ALMU=(1.,0.)
|
||||
C=1.
|
||||
ENDIF
|
||||
IF(ISPHER.EQ.0) GOTO 40
|
||||
IF(INTER.EQ.0) BLMU=CMPLX(D(M,0,L))
|
||||
IF(MU.GT.0) THEN
|
||||
C=B*FLOAT(L+L+1)/EXPF(MU,L)
|
||||
ALMU=(D(M,MU,L)*CEXP((0.,-1.)*MU*GAMMA)+B*
|
||||
* CEXP((0.,1.)*MU*GAMMA)*D(M,-MU,L))/BLMU
|
||||
ELSE
|
||||
C=1.
|
||||
ALMU=CMPLX(D(M,0,L))/BLMU
|
||||
ENDIF
|
||||
40 SNU=(0.,0.)
|
||||
NU1=INT(0.5*(NO1-MU)+0.0001)
|
||||
NUMAX=MIN0(NU1,L-MU)
|
||||
DO 20 NU=0,NUMAX
|
||||
SLP=(0.,0.)
|
||||
LPMIN=MAX0(MU,NU)
|
||||
DO 30 LP=LPMIN,LMAX(JAT,JE)
|
||||
IF(ISPHER.EQ.1) THEN
|
||||
HLM1=HLM(NU,LP)
|
||||
IF(RJK.GT.0.0001) HLM3=HLN(0,LP)
|
||||
ENDIF
|
||||
SLP=SLP+FLOAT(2*LP+1)*TL(LP,1,JAT,JE)*HLM1*PLMM(LP,MU)*HLM3
|
||||
30 CONTINUE
|
||||
IF(ISPHER.EQ.1) THEN
|
||||
HLM2=HLM(MU+NU,L)
|
||||
ENDIF
|
||||
SNU=SNU+SLP*HLM2
|
||||
20 CONTINUE
|
||||
SMU=SMU+SNU*C*ALMU*A*B
|
||||
10 CONTINUE
|
||||
FSPH=SMU/(VKE*HLM4)
|
||||
C
|
||||
RETURN
|
||||
C
|
||||
END
|
||||
|
|
@ -1,126 +0,0 @@
|
|||
C
|
||||
C=======================================================================
|
||||
C
|
||||
SUBROUTINE GAUNT_ST(LMAX_T)
|
||||
C
|
||||
C This subroutine calculates the Gaunt coefficient G(L2,L3|L1)
|
||||
C using a downward recursion scheme due to Schulten and Gordon
|
||||
C for the Wigner's 3j symbols. The result is stored as GNT(L3),
|
||||
C making use of the selection rule M3 = M1 - M2.
|
||||
C
|
||||
C Ref. : K. Schulten and R. G. Gordon, J. Math. Phys. 16, 1961 (1975)
|
||||
C
|
||||
C This is the double precision version where the values are stored
|
||||
C
|
||||
C Last modified : 14 May 2009
|
||||
C
|
||||
C
|
||||
USE DIM_MOD
|
||||
USE LOGAMAD_MOD
|
||||
USE GAUNT_C_MOD
|
||||
IMPLICIT DOUBLE PRECISION (A-H,O-Z)
|
||||
C
|
||||
INTEGER LMAX_T
|
||||
C
|
||||
REAL*8 F(0:N_GAUNT),G(0:N_GAUNT),A(0:N_GAUNT),A1(0:N_GAUNT)
|
||||
REAL*8 B(0:N_GAUNT)
|
||||
C
|
||||
DATA PI4/12.566370614359D0/
|
||||
C
|
||||
DO L1=0,LMAX_T
|
||||
IL1=L1*L1+L1+1
|
||||
DO M1=-L1,L1
|
||||
IND1=IL1+M1
|
||||
LM1=L1+M1
|
||||
KM1=L1-M1
|
||||
DO L2=0,LMAX_T
|
||||
IL2=L2*L2+L2+1
|
||||
C
|
||||
IF(MOD(M1,2).EQ.0) THEN
|
||||
COEF=DSQRT(DFLOAT((L1+L1+1)*(L2+L2+1))/PI4)
|
||||
ELSE
|
||||
COEF=-DSQRT(DFLOAT((L1+L1+1)*(L2+L2+1))/PI4)
|
||||
ENDIF
|
||||
C
|
||||
L12=L1+L2
|
||||
K12=L1-L2
|
||||
L12_1=L12+L12+1
|
||||
L12_2=L12*L12
|
||||
L12_21=L12*L12+L12+L12+1
|
||||
K12_2=K12*K12
|
||||
C
|
||||
F(L12+1)=0.D0
|
||||
G(L12+1)=0.D0
|
||||
A(L12+1)=0.D0
|
||||
A1(L12+1)=0.D0
|
||||
A1(L12)=2.D0*DSQRT(DFLOAT(L1*L2*L12_1*L12_2))
|
||||
D1=GLD(L2+L2+1,1)-GLD(L12_1+1,1)
|
||||
D5=0.5D0*(GLD(L1+L1+1,1)+GLD(L2+L2+1,1)-GLD(L12_1+1,1))
|
||||
D6=GLD(L12+1,1)-GLD(L1+1,1)-GLD(L2+1,1)
|
||||
C
|
||||
IF(MOD(K12,2).EQ.0) THEN
|
||||
G(L12)=DEXP(D5+D6)
|
||||
ELSE
|
||||
G(L12)=-DEXP(D5+D6)
|
||||
ENDIF
|
||||
C
|
||||
DO M2=-L2,L2
|
||||
IND2=IL2+M2
|
||||
C
|
||||
M3=M1-M2
|
||||
LM2=L2+M2
|
||||
KM2=L2-M2
|
||||
C
|
||||
DO J=1,N_GAUNT
|
||||
GNT(J,IND2,IND1)=0.D0
|
||||
ENDDO
|
||||
C
|
||||
IF((ABS(M1).GT.L1).OR.(ABS(M2).GT.L2)) GOTO 10
|
||||
C
|
||||
D2=GLD(L1+L1+1,1)-GLD(LM2+1,1)
|
||||
D3=GLD(L12+M3+1,1)-GLD(KM2+1,1)
|
||||
D4=GLD(L12-M3+1,1)-GLD(LM1+1,1)-GLD(KM1+1,1)
|
||||
C
|
||||
IF(MOD(KM1-KM2,2).EQ.0) THEN
|
||||
F(L12)=DSQRT(DEXP(D1+D2+D3+D4))
|
||||
ELSE
|
||||
F(L12)=-DSQRT(DEXP(D1+D2+D3+D4))
|
||||
ENDIF
|
||||
C
|
||||
A(L12)=2.D0*DSQRT(DFLOAT(L1*L2*L12_1*(L12_2-M3*M3)))
|
||||
B(L12)=-DFLOAT(L12_1*((L2*L2-L1*L1-K12)*M3+L12*(L12+1)
|
||||
1 *(M2+M1)))
|
||||
C
|
||||
IF(ABS(M3).LE.L12) THEN
|
||||
GNT(L12,IND2,IND1)=COEF*F(L12)*G(L12)*
|
||||
1 DSQRT(DFLOAT(L12_1))
|
||||
ENDIF
|
||||
C
|
||||
JMIN=MAX0(ABS(K12),ABS(M3))
|
||||
C
|
||||
DO J=L12-1,JMIN,-1
|
||||
J1=J+1
|
||||
J2=J+2
|
||||
JJ=J*J
|
||||
A1(J)=DSQRT(DFLOAT(JJ*(JJ-K12_2)*(L12_21-JJ)))
|
||||
A(J)=DSQRT(DFLOAT((JJ-K12_2)*(L12_21-JJ)*(JJ-M3*M3)))
|
||||
B(J)=-DFLOAT((J+J1)*(L2*(L2+1)*M3-L1*(L1+1)*M3+J*J1*
|
||||
1 (M2+M1)))
|
||||
F(J)=-(DFLOAT(J1)*A(J2)*F(J2)+B(J1)*F(J1))/(DFLOAT(J2)*
|
||||
1 A(J1))
|
||||
G(J)=-(DFLOAT(J1)*A1(J2)*G(J2))/(DFLOAT(J2)*A1(J1))
|
||||
C
|
||||
IF(ABS(M3).LE.J) THEN
|
||||
GNT(J,IND2,IND1)=COEF*F(J)*G(J)*DSQRT(DFLOAT(J+J1))
|
||||
ENDIF
|
||||
ENDDO
|
||||
C
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
10 RETURN
|
||||
C
|
||||
END
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,21 +0,0 @@
|
|||
SUBROUTINE RUN(NATP_M_, NATCLU_M_, NAT_EQ_M_, N_CL_L_M_,
|
||||
& NE_M_, NL_M_, LI_M_, NEMET_M_, NO_ST_M_, NDIF_M_, NSO_M_,
|
||||
& NTEMP_M_, NODES_EX_M_, NSPIN_M_, NTH_M_, NPH_M_, NDIM_M_,
|
||||
& N_TILT_M_, N_ORD_M_, NPATH_M_, NGR_M_)
|
||||
|
||||
USE DIM_MOD
|
||||
IMPLICIT INTEGER (A-Z)
|
||||
CF2PY INTEGER, INTENT(IN,COPY) :: NATP_M_, NATCLU_M_, NAT_EQ_M_, N_CL_L_M_
|
||||
CF2PY INTEGER, INTENT(IN,COPY) :: NE_M_, NL_M_, LI_M_, NEMET_M_, NO_ST_M_, NDIF_M_, NSO_M_
|
||||
CF2PY INTEGER, INTENT(IN,COPY) :: NTEMP_M_, NODES_EX_M_, NSPIN_M_, NTH_M_, NPH_M_, NDIM_M_
|
||||
CF2PY INTEGER, INTENT(IN,COPY) :: N_TILT_M_, N_ORD_M_, NPATH_M_, NGR_M_
|
||||
|
||||
CALL ALLOCATION(NATP_M_, NATCLU_M_, NAT_EQ_M_, N_CL_L_M_,
|
||||
& NE_M_, NL_M_, LI_M_, NEMET_M_, NO_ST_M_, NDIF_M_, NSO_M_,
|
||||
& NTEMP_M_, NODES_EX_M_, NSPIN_M_, NTH_M_, NPH_M_, NDIM_M_,
|
||||
& N_TILT_M_, N_ORD_M_, NPATH_M_, NGR_M_)
|
||||
|
||||
CALL MAIN_PHD_NS_CE()
|
||||
CALL CLOSE_ALL_FILES()
|
||||
|
||||
END SUBROUTINE RUN
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,280 +0,0 @@
|
|||
C
|
||||
C
|
||||
C======================================================================
|
||||
C
|
||||
SUBROUTINE MPIS(N,NLM,ITYP,IGS,JE,QI,TAU)
|
||||
C
|
||||
C
|
||||
C This subroutine construct the correlation matrices and uses
|
||||
C LU decomposition method to do the matrix inversion.
|
||||
C The inverse matrix which is the contribution of a small atom group
|
||||
C is kept for further use.
|
||||
C
|
||||
C H. -F. Zhao : 2007
|
||||
C
|
||||
C Last modified (DS) : 13 May 2009
|
||||
C
|
||||
USE DIM_MOD
|
||||
USE COOR_MOD
|
||||
USE INIT_L_MOD
|
||||
USE GAUNT_C_MOD
|
||||
USE TRANS_MOD
|
||||
USE CORREXP_MOD
|
||||
C
|
||||
INTEGER NLM(NGR_M),ITYP(NGR_M),IGS(NGR_M)
|
||||
COMPLEX*16 TAU(LINMAX,LINFMAX,NATCLU_M)
|
||||
C
|
||||
REAL QI
|
||||
C
|
||||
COMPLEX*16 ZEROC,ONEC,IC
|
||||
C
|
||||
COMPLEX*16 ATTL(0:NT_M,NATM)
|
||||
COMPLEX*16 EXPJN,ATTJN
|
||||
COMPLEX*16 YLM(0:NLTWO,-NLTWO:NLTWO)
|
||||
COMPLEX*16 HL1(0:NLTWO)
|
||||
COMPLEX*16 SUM_L,SUM_L2
|
||||
COMPLEX*16 SUM_L_A,SUM_L2_A,SUM_L_B,SUM_L2_B
|
||||
C
|
||||
REAL*8 FOURPI
|
||||
REAL*8 XJN,YJN,ZJN,RJN,KRJN,ZDJN
|
||||
REAL*8 IM_VK,RE_VK
|
||||
C
|
||||
INTEGER IPIV(NLMM),ONE_L,IN1
|
||||
C
|
||||
COMPLEX*16 FOURPI_IC,IC_L,IC_REF,TEMP,TEMP1,TEMP2,CN1
|
||||
COMPLEX*16 AINV(NLMM,NLMM),IN(NLMM,LINFMAX)
|
||||
C
|
||||
DATA FOURPI /12.566370614359D0/
|
||||
C
|
||||
ZEROC=(0.D0,0.D0)
|
||||
ONEC=(1.D0,0.D0)
|
||||
IC=(0.D0,1.D0)
|
||||
IBESS=3
|
||||
FOURPI_IC=-IC*FOURPI
|
||||
C
|
||||
LM0=LMAX(1,JE)
|
||||
LM0=MIN(LM0,LF2)
|
||||
NRHS=(LM0+1)*(LM0+1)
|
||||
INDJ=0
|
||||
C
|
||||
NM=0
|
||||
DO I=1,N-1
|
||||
J=NLM(I)+1
|
||||
NM=NM+J*J
|
||||
ENDDO
|
||||
L=NLM(N)
|
||||
LNMAX=L
|
||||
L=(L+1)*(L+1)
|
||||
NM1=NM+1
|
||||
NML=NM+L
|
||||
NTYP=ITYP(N)
|
||||
C
|
||||
DO L=0,LNMAX
|
||||
ATTL(L,N)=DCMPLX(TL(L,1,NTYP,JE))
|
||||
ENDDO
|
||||
IM_VK=-DIMAG(DCMPLX(VK(JE)))
|
||||
RE_VK=DBLE(VK(JE))
|
||||
C
|
||||
C set up matrix blocks C((N-1)*1) and D(1*(N-1))
|
||||
C
|
||||
I=IGS(N)
|
||||
XN=SYM_AT(1,I)
|
||||
YN=SYM_AT(2,I)
|
||||
ZN=SYM_AT(3,I)
|
||||
C
|
||||
DO J=1,N-1
|
||||
JATL=IGS(J)
|
||||
LJMAX=NLM(J)
|
||||
JTYP=ITYP(J)
|
||||
J1=J-1
|
||||
C
|
||||
XJN=DBLE(SYM_AT(1,JATL)-XN)
|
||||
YJN=DBLE(SYM_AT(2,JATL)-YN)
|
||||
ZJN=DBLE(SYM_AT(3,JATL)-ZN)
|
||||
RJN=DSQRT(XJN*XJN+YJN*YJN+ZJN*ZJN)
|
||||
KRJN=RE_VK*RJN
|
||||
ATTJN=FOURPI_IC*DEXP(IM_VK*RJN)
|
||||
EXPJN=(XJN+IC*YJN)/RJN
|
||||
ZDJN=ZJN/RJN
|
||||
CALL SPH_HAR2(2*NL_M,ZDJN,EXPJN,YLM,LNMAX+LJMAX)
|
||||
CALL BESPHE2(LNMAX+LJMAX+1,IBESS,KRJN,HL1)
|
||||
DO L=0,LJMAX
|
||||
ATTL(L,J)=ATTJN*DCMPLX(TL(L,1,JTYP,JE))
|
||||
ENDDO
|
||||
C
|
||||
II=NM
|
||||
IN1=-1
|
||||
CN1=IC
|
||||
JJ=0
|
||||
C
|
||||
DO LN=0,LNMAX
|
||||
ILN=LN*LN+LN+1
|
||||
IN1=-IN1
|
||||
CN1=-CN1*IC
|
||||
C
|
||||
DO MLN=-LN,LN
|
||||
INDN=ILN+MLN
|
||||
II=II+1
|
||||
JJ0=J1*INDJ
|
||||
ONE_L=-IN1
|
||||
IC_REF=-CN1*IC
|
||||
C
|
||||
DO LJ=0,LJMAX
|
||||
ILJ=LJ*LJ+LJ+1
|
||||
L_MIN=ABS(LJ-LN)
|
||||
L_MAX=LJ+LN
|
||||
ONE_L=-ONE_L
|
||||
IC_REF=IC_REF*IC
|
||||
C
|
||||
C Case MLJ equal to zero
|
||||
C
|
||||
JJ1=JJ0+ILJ
|
||||
IF(LJ.GE.LN) THEN
|
||||
IC_L=-IC_REF
|
||||
ELSE
|
||||
IC_L=-ONEC/IC_REF
|
||||
ENDIF
|
||||
C
|
||||
SUM_L=ZEROC
|
||||
SUM_L2=ZEROC
|
||||
C
|
||||
DO L=L_MIN,L_MAX,2
|
||||
IC_L=-IC_L
|
||||
IF(ABS(MLN).LE.L) THEN
|
||||
TEMP=IC_L*HL1(L)*GNT(L,ILJ,INDN)
|
||||
SUM_L=SUM_L+YLM(L,MLN)*TEMP
|
||||
SUM_L2=SUM_L2+DCONJG(YLM(L,MLN))*TEMP
|
||||
ENDIF
|
||||
ENDDO
|
||||
C
|
||||
IF(ONE_L.EQ.-1) SUM_L2=-SUM_L2
|
||||
A(JJ1,II)=ATTL(LJ,J)*SUM_L
|
||||
A(II,JJ1)=ATTJN*ATTL(LN,N)*SUM_L2
|
||||
C
|
||||
C
|
||||
C Case MLJ not equal to zero
|
||||
C
|
||||
DO MLJ=1,LJ
|
||||
INDJ=ILJ+MLJ
|
||||
INDJN=ILJ-MLJ
|
||||
JJ1=JJ0+INDJ
|
||||
JJ1N=JJ0+INDJN
|
||||
MA=MLN-MLJ
|
||||
MB=MLN+MLJ
|
||||
IF(LJ.GE.LN) THEN
|
||||
IC_L=-IC_REF
|
||||
ELSE
|
||||
IC_L=-ONEC/IC_REF
|
||||
ENDIF
|
||||
C
|
||||
SUM_L_A=ZEROC
|
||||
SUM_L2_A=ZEROC
|
||||
SUM_L_B=ZEROC
|
||||
SUM_L2_B=ZEROC
|
||||
C
|
||||
DO L=L_MIN,L_MAX,2
|
||||
IC_L=-IC_L
|
||||
IF(ABS(MA).LE.L) THEN
|
||||
TEMP1=IC_L*HL1(L)*GNT(L,INDJ,INDN)
|
||||
SUM_L_A=SUM_L_A+YLM(L,MA)*TEMP1
|
||||
SUM_L2_A=SUM_L2_A+DCONJG(YLM(L,MA))*TEMP1
|
||||
ENDIF
|
||||
IF(ABS(MB).LE.L) THEN
|
||||
TEMP2=IC_L*HL1(L)*GNT(L,INDJN,INDN)
|
||||
SUM_L_B=SUM_L_B+YLM(L,MB)*TEMP2
|
||||
SUM_L2_B=SUM_L2_B+DCONJG(YLM(L,MB))*TEMP2
|
||||
ENDIF
|
||||
ENDDO
|
||||
C
|
||||
IF(ONE_L.EQ.-1) THEN
|
||||
SUM_L2_A=-SUM_L2_A
|
||||
SUM_L2_B=-SUM_L2_B
|
||||
ENDIF
|
||||
A(JJ1,II)=ATTL(LJ,J)*SUM_L_A
|
||||
A(II,JJ1)=ATTJN*ATTL(LN,N)*SUM_L2_A
|
||||
A(JJ1N,II)=ATTL(LJ,J)*SUM_L_B
|
||||
A(II,JJ1N)=ATTJN*ATTL(LN,N)*SUM_L2_B
|
||||
ENDDO
|
||||
C
|
||||
C
|
||||
ENDDO
|
||||
JJ=JJ0+INDJ
|
||||
C
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
JJ=JJ-INDN
|
||||
C
|
||||
ENDDO
|
||||
C
|
||||
C add B to A
|
||||
C
|
||||
DO I=NM1,NML
|
||||
DO J=NM1,NML
|
||||
IF(J.EQ.I) THEN
|
||||
A(J,I)=ONEC
|
||||
ELSE
|
||||
A(J,I)=ZEROC
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
C construct AINV
|
||||
C
|
||||
DO I=1,NML
|
||||
DO J=1,NML
|
||||
AINV(J,I)=A(J,I)
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
C
|
||||
C matrix inversion(ax=b)
|
||||
C
|
||||
CALL ZGETRF(NML,NML,AINV,NLMM,IPIV,INFO1)
|
||||
IF(INFO1.NE.0) THEN
|
||||
WRITE(6,*) ' ---> INFO1 =',INFO1
|
||||
ELSE
|
||||
C
|
||||
DO I=1,NRHS
|
||||
DO J=1,NML
|
||||
IF(J.EQ.I) THEN
|
||||
IN(J,I)=(1.D0,0.D0)
|
||||
ELSE
|
||||
IN(J,I)=(0.D0,0.D0)
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
CALL ZGETRS('N',NML,NRHS,AINV,NLMM,IPIV,IN,NLMM,INFO)
|
||||
IF(INFO.NE.0) THEN
|
||||
WRITE(6,*) ' ---> INFO =',INFO
|
||||
ENDIF
|
||||
ENDIF
|
||||
C
|
||||
C sum of tau
|
||||
C
|
||||
KLIN=0
|
||||
DO K=1,N
|
||||
KATL=IGS(K)
|
||||
LMK=NLM(K)
|
||||
INDKM=(LMK+1)*(LMK+1)
|
||||
C
|
||||
DO INDJ=1,NRHS
|
||||
C
|
||||
DO INDK=1,INDKM
|
||||
KLIN=KLIN+1
|
||||
C
|
||||
TAU(INDK,INDJ,KATL)=TAU(INDK,INDJ,KATL)
|
||||
1 +DBLE(QI)*IN(KLIN,INDJ)
|
||||
C
|
||||
ENDDO
|
||||
KLIN=KLIN-INDKM
|
||||
C
|
||||
ENDDO
|
||||
KLIN=KLIN+INDKM
|
||||
C
|
||||
ENDDO
|
||||
C
|
||||
RETURN
|
||||
C
|
||||
END
|
||||
|
|
@ -1,165 +0,0 @@
|
|||
C
|
||||
C
|
||||
C======================================================================
|
||||
C
|
||||
SUBROUTINE MS_COR(JE,TAU)
|
||||
C
|
||||
C
|
||||
C This subroutine calculates the scattering path operator by
|
||||
C the correlation expansion method.
|
||||
C
|
||||
C The scattering path operator matrix of each small atom group
|
||||
C is obtained by using LU decomposition method.
|
||||
C
|
||||
C The running time of matrix inversion subroutine used in this program
|
||||
C scales with N^3, the memory occupied scales with N^2. We advise user to
|
||||
C use full MS method to get the scattering path operator, i.e. directly
|
||||
C with matrix inversion method if NGR is larger than 3. If NGR is less
|
||||
C than 4 (i.e <=3) this subroutine will gain time.
|
||||
C
|
||||
C This subroutine never gain memory comparing to the subrourine INV_MAT_MS
|
||||
C as I use three large matrices stored in common, each matrix is larger or
|
||||
C as large as the matrix used in INV_MAT_MS.
|
||||
C
|
||||
C As I don't find a good way to solve the group problem, where all the contribution
|
||||
C of group IGR<=NGR are collected and each small contribution has to be stored
|
||||
C for the further larger-atom-group contribution, it's better that users change the
|
||||
C parameter NGR_M which is set in included file 'spec.inc' to be NGR or NGR+1
|
||||
C where NGR is the cut-off.user insterested. this subrouitne works for NGR is less
|
||||
C than 6(<=5), if users want to calculate larger NGR, they should modify the code here
|
||||
C to make them workable, the code is marked by 'C' in each lines (about 300 lines
|
||||
C below here), users just release them until to the desired cut-off, the maximum is
|
||||
C 9, however, users can enlarge it if they want to. Warning ! NGR_M set in
|
||||
C included file should be larger than NGR and the figure listed below, don't forget
|
||||
C to compile the code after modification.
|
||||
C
|
||||
C Users can modify the code to make it less memory-occupied, however, no matter they
|
||||
C do, the memories that used are more than full MS method used, so the only advantage
|
||||
C that this code has is to gain time when NGR<=3, with command 'common' used here,
|
||||
C the code will run faster.
|
||||
C
|
||||
C H.-F. Zhao : 2007
|
||||
C
|
||||
C (Photoelectron case)
|
||||
C
|
||||
C Last modified : 31 Jan 2008
|
||||
C
|
||||
C
|
||||
C
|
||||
USE DIM_MOD
|
||||
USE COOR_MOD
|
||||
USE INIT_L_MOD
|
||||
USE TRANS_MOD
|
||||
USE APPROX_MOD
|
||||
USE CORREXP_MOD
|
||||
USE Q_ARRAY_MOD
|
||||
C
|
||||
COMPLEX*16 TAU1(LINMAX,LINFMAX,NATCLU_M),ONEC,ZEROC
|
||||
C
|
||||
INTEGER NLM(NGR_M),ITYP(NGR_M),IGS(NGR_M)
|
||||
C
|
||||
COMPLEX TAU(LINMAX,LINFMAX,NATCLU_M),TLJ
|
||||
C
|
||||
C
|
||||
ONEC=(1.D0,0.D0)
|
||||
ZEROC=(0.D0,0.D0)
|
||||
C
|
||||
LM0=LMAX(1,JE)
|
||||
LM0=MIN(LM0,LF2)
|
||||
NRHS=(LM0+1)*(LM0+1)
|
||||
C
|
||||
NGR_MAX=NGR_M
|
||||
NGR=NDIF
|
||||
C
|
||||
IF(NGR_M.GT.NATCLU) THEN
|
||||
WRITE(6,*) ' ---> NGR_M should be smaller than NATCLU'
|
||||
WRITE(6,*) ' ---> it is reduced to NATCLU=',NATCLU
|
||||
NGR_MAX=NATCLU
|
||||
ENDIF
|
||||
C
|
||||
IF(NGR.LT.1) THEN
|
||||
WRITE(6,*) ' ---> NGR < 1, no expansion is done'
|
||||
STOP
|
||||
ELSE
|
||||
IF(NGR.GT.NGR_MAX) THEN
|
||||
WRITE(6,*) ' ---> NGR is too large, reduce to NGR_M=',
|
||||
& NGR_MAX
|
||||
NGR=NGR_MAX
|
||||
ENDIF
|
||||
ENDIF
|
||||
C
|
||||
C Case NGR = 1
|
||||
C
|
||||
IF(NGR.EQ.1) THEN
|
||||
DO LJ=0,LM0
|
||||
ILJ=LJ*LJ+LJ+1
|
||||
TLJ=TL(LJ,1,1,JE)
|
||||
DO MJ=-LJ,LJ
|
||||
INDJ=ILJ+MJ
|
||||
TAU(INDJ,INDJ,1)=TLJ
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
GOTO 100
|
||||
ENDIF
|
||||
C
|
||||
C NGR >=2 case
|
||||
C
|
||||
C
|
||||
DO INDJ=1,NRHS
|
||||
TAU1(INDJ,INDJ,1)=DBLE(Q(1))*ONEC
|
||||
ENDDO
|
||||
C
|
||||
C Constructs the group matrix and inverses it
|
||||
C
|
||||
IGR=1
|
||||
LMJ=LMAX(1,JE)
|
||||
NLM(IGR)=LMJ
|
||||
INDJM=(LMJ+1)*(LMJ+1)
|
||||
ITYP(IGR)=1
|
||||
IGS(IGR)=1
|
||||
C
|
||||
DO I=1,INDJM
|
||||
DO J=1,INDJM
|
||||
IF (J.EQ.I) THEN
|
||||
A(J,I)=ONEC
|
||||
ELSE
|
||||
A(J,I)=ZEROC
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
IGR=IGR+1
|
||||
CALL COREXP_SAVM(JE,IGR,NGR,NLM,ITYP,IGS,TAU1)
|
||||
IGR=IGR-1
|
||||
C
|
||||
C TAU=TAU*tj
|
||||
C
|
||||
DO KTYP=1,N_PROT
|
||||
NBTYPK=NATYP(KTYP)
|
||||
LMK=LMAX(KTYP,JE)
|
||||
INDKM=(LMK+1)*(LMK+1)
|
||||
DO KNUM=1,NBTYPK
|
||||
KATL=NCORR(KNUM,KTYP)
|
||||
C
|
||||
DO LJ=0,LM0
|
||||
ILJ=LJ*LJ+LJ+1
|
||||
TLJ=TL(LJ,1,1,JE)
|
||||
DO MJ=-LJ,LJ
|
||||
INDJ=ILJ+MJ
|
||||
C
|
||||
DO INDK=1,INDKM
|
||||
TAU(INDK,INDJ,KATL)=CMPLX(TAU1(INDK,INDJ,KATL))*TLJ
|
||||
ENDDO
|
||||
C
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
100 CONTINUE
|
||||
C
|
||||
RETURN
|
||||
C
|
||||
END
|
||||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,106 +0,0 @@
|
|||
C
|
||||
C=======================================================================
|
||||
C
|
||||
SUBROUTINE PLOTFD(A,LMX,ITL,NL,NAT,NE)
|
||||
C
|
||||
C This routine prepares the output for a plot of the scattering factor
|
||||
C
|
||||
USE DIM_MOD
|
||||
C
|
||||
USE APPROX_MOD
|
||||
USE FDIF_MOD
|
||||
USE INIT_L_MOD , L => LI, I2 => INITL, I3 => NNL, I4 => LF1, I5 =>
|
||||
& LF2, I10 => ISTEP_LF
|
||||
USE INIT_J_MOD
|
||||
USE OUTFILES_MOD
|
||||
USE OUTUNITS_MOD
|
||||
USE PARCAL_MOD , N3 => NPHI, N4 => NE, N5 => NTHETA, N6 => NEPS
|
||||
USE TYPCAL_MOD , I7 => IFTHET, I8 => IMOD, I9 => IPOL, I12 => I_CP
|
||||
&, I13 => I_EXT, I14 => I_TEST
|
||||
USE VALIN_MOD , U1 => THLUM, U2 => PHILUM, U3 => ELUM, N7 => NONVO
|
||||
&L
|
||||
USE VALFIN_MOD
|
||||
C
|
||||
C
|
||||
C
|
||||
DIMENSION LMX(NATM,NE_M)
|
||||
C
|
||||
COMPLEX FSPH,VKE
|
||||
C
|
||||
C
|
||||
C
|
||||
DATA PI,CONV/3.141593,0.512314/
|
||||
C
|
||||
OPEN(UNIT=IUO3, FILE=OUTFILE3, STATUS='UNKNOWN')
|
||||
IF(ISPHER.EQ.0) THEN
|
||||
L=0
|
||||
LMAX=0
|
||||
ELSE
|
||||
LMAX=L
|
||||
ENDIF
|
||||
PHITOT=360.
|
||||
THTOT=360.*ITHETA*(1-IPHI)+180.*ITHETA*IPHI
|
||||
NPHI=(NFTHET+1)*IPHI+(1-IPHI)
|
||||
NTHT=(NFTHET+1)*ITHETA*(1-IPHI)+(NFTHET/2+1)*ITHETA*IPHI+
|
||||
* (1-ITHETA)
|
||||
NE=NFTHET*IE + (1-IE)
|
||||
WRITE(IUO3,1) ISPHER,NL,NAT,L,NTHT,NPHI,NE,E0,EFIN
|
||||
DO 10 JT=1,NTHT
|
||||
DTHETA=THETA1+FLOAT(JT-1)*THTOT/FLOAT(MAX0(NTHT-1,1))
|
||||
RTHETA=DTHETA*PI/180.
|
||||
TEST=SIN(RTHETA)
|
||||
IF(TEST.GE.0.) THEN
|
||||
POZ=PI
|
||||
EPS=1.
|
||||
ELSE
|
||||
POZ=0.
|
||||
EPS=-1.
|
||||
ENDIF
|
||||
BETA=RTHETA*EPS
|
||||
IF(ABS(TEST).LT.0.0001) THEN
|
||||
NPHIM=1
|
||||
ELSE
|
||||
NPHIM=NPHI
|
||||
ENDIF
|
||||
DO 20 JP=1,NPHIM
|
||||
DPHI=PHI1+FLOAT(JP-1)*PHITOT/FLOAT(MAX0(NPHI-1,1))
|
||||
RPHI=DPHI*PI/180.
|
||||
GAMMA=POZ-RPHI
|
||||
DO 30 JE=1,NE
|
||||
IF(NE.EQ.1) THEN
|
||||
ECIN=E0
|
||||
ELSE
|
||||
ECIN=E0+FLOAT(JE-1)*(EFIN-E0)/FLOAT(NE-1)
|
||||
ENDIF
|
||||
IF(ITL.EQ.0) VKE=SQRT(ECIN-ABS(VINT))*CONV*A*(1.,0.)
|
||||
DO 40 JAT=1,NAT
|
||||
IF(L.GT.LMX(JAT,JE)) GOTO 90
|
||||
DO 50 M=-LMAX,LMAX
|
||||
CALL FACDIF1(VKE,R1,R2,THETA0,PHI0,BETA,GAMMA,L,M,FSPH,J
|
||||
&AT,JE,*60)
|
||||
GOTO 70
|
||||
60 WRITE(IUO1,80)
|
||||
STOP
|
||||
70 REFTH=REAL(FSPH)
|
||||
XIMFTH=AIMAG(FSPH)
|
||||
WRITE(IUO3,5) JE,JAT,L,M,REFTH,XIMFTH,DTHETA,DPHI,ECIN
|
||||
50 CONTINUE
|
||||
GOTO 40
|
||||
90 WRITE(IUO1,100) JAT
|
||||
STOP
|
||||
40 CONTINUE
|
||||
30 CONTINUE
|
||||
20 CONTINUE
|
||||
10 CONTINUE
|
||||
CLOSE(IUO3)
|
||||
1 FORMAT(5X,I1,2X,I2,2X,I4,2X,I2,2X,I3,2X,I3,2X,I3,2X,F8.2,2X,F8.2)
|
||||
5 FORMAT(1X,I3,1X,I4,1X,I2,1X,I3,1X,F6.3,1X,F6.3,1X,F6.2,1X,F6.2,1X,
|
||||
&F8.2)
|
||||
80 FORMAT(15X,'<<<<< WRONG VALUE OF THETA0 : THE DENOMINATOR ','IS Z
|
||||
&ERO >>>>>')
|
||||
100 FORMAT(15X,'<<<<< THE VALUE OF L EST IS TOO LARGE FOR ATOM',' : '
|
||||
&,I2,' >>>>>')
|
||||
C
|
||||
RETURN
|
||||
C
|
||||
END
|
||||
|
|
@ -1,769 +0,0 @@
|
|||
C
|
||||
C=======================================================================
|
||||
C
|
||||
SUBROUTINE TREAT_PHD(ISOM,NFICHLEC,JFICH,NP)
|
||||
C
|
||||
C This routine sums up the calculations corresponding to different
|
||||
C absorbers or different planes when this has to be done
|
||||
C (parameter ISOM in the input data file).
|
||||
C
|
||||
C Last modified : 24 Jan 2013
|
||||
C
|
||||
USE DIM_MOD
|
||||
USE OUTUNITS_MOD
|
||||
USE TYPEXP_MOD , DUMMY => SPECTRO
|
||||
USE VALIN_MOD
|
||||
USE VALFIN_MOD
|
||||
C
|
||||
PARAMETER(N_HEAD=5000,N_FILES=1000)
|
||||
C
|
||||
CHARACTER*3 SPECTRO
|
||||
C
|
||||
CHARACTER*13 OUTDATA
|
||||
CHARACTER*72 HEAD(N_HEAD,N_FILES)
|
||||
C
|
||||
REAL TAB(NDIM_M,4)
|
||||
REAL ECIN(NE_M),DTHETA(NTH_M),DPHI(NPH_M)
|
||||
C
|
||||
C
|
||||
DATA JVOL,JTOT/0,-1/
|
||||
C
|
||||
REWIND IUO2
|
||||
C
|
||||
C Reading and storing the headers:
|
||||
C
|
||||
NHEAD=0
|
||||
DO JLINE=1,N_HEAD
|
||||
READ(IUO2,888) HEAD(JLINE,JFICH)
|
||||
NHEAD=NHEAD+1
|
||||
IF(HEAD(JLINE,JFICH)(1:6).EQ.' ') GOTO 333
|
||||
ENDDO
|
||||
C
|
||||
333 CONTINUE
|
||||
C
|
||||
READ(IUO2,15) SPECTRO,OUTDATA
|
||||
READ(IUO2,9) ISPIN,IDICHR,I_SO,ISFLIP,ICHKDIR,IPHI,ITHETA,IE,IPH_1
|
||||
&,I_EXT
|
||||
C
|
||||
IF(I_EXT.EQ.2) THEN
|
||||
IPH_1=0
|
||||
ENDIF
|
||||
C
|
||||
IF(ISOM.EQ.0) THEN
|
||||
C
|
||||
C........ ISOM = 0 : case of independent input files .................
|
||||
C
|
||||
READ(IUO2,1) NPLAN,NEMET,NTHETA,NPHI,NE
|
||||
C
|
||||
IF(IPH_1.EQ.1) THEN
|
||||
N_FIXED=NPHI
|
||||
FIX0=PHI0
|
||||
FIX1=PHI1
|
||||
N_SCAN=NTHETA
|
||||
ELSE
|
||||
N_FIXED=NTHETA
|
||||
FIX0=THETA0
|
||||
FIX1=THETA1
|
||||
IF(STEREO.EQ.'YES') THEN
|
||||
NPHI=INT((PHI1-PHI0)*FLOAT(NTHETA-1)/(THETA1-THETA0)+0.0001)
|
||||
&+1
|
||||
IF(NTHETA*NPHI.GT.NPH_M) GOTO 37
|
||||
ENDIF
|
||||
N_SCAN=NPHI
|
||||
ENDIF
|
||||
C
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
N_SCAN=2*N_SCAN
|
||||
ENDIF
|
||||
C
|
||||
IF((I_EXT.EQ.0).OR.(I_EXT.EQ.1)) THEN
|
||||
NDP=NEMET*NTHETA*NPHI*NE
|
||||
ELSEIF(I_EXT.EQ.-1) THEN
|
||||
NDP=NEMET*NTHETA*NPHI*NE*2
|
||||
ELSEIF(I_EXT.EQ.2) THEN
|
||||
NDP=NEMET*NTHETA*NE
|
||||
N_FIXED=NTHETA
|
||||
N_SCAN=NPHI
|
||||
IF((N_FIXED.GT.NTH_M).OR.(N_FIXED.GT.NPH_M)) GOTO 35
|
||||
ENDIF
|
||||
C
|
||||
NTT=NPLAN*NDP
|
||||
IF(NTT.GT.NDIM_M) GOTO 5
|
||||
C
|
||||
DO JPLAN=1,NPLAN
|
||||
DO JEMET=1,NEMET
|
||||
DO JE=1,NE
|
||||
C
|
||||
DO J_FIXED=1,N_FIXED
|
||||
IF(N_FIXED.GT.1) THEN
|
||||
XINCRF=FLOAT(J_FIXED-1)*(FIX1-FIX0)/FLOAT(N_FIXED-1)
|
||||
ELSEIF(N_FIXED.EQ.1) THEN
|
||||
XINCRF=0.
|
||||
ENDIF
|
||||
IF(IPH_1.EQ.1) THEN
|
||||
JPHI=J_FIXED
|
||||
ELSE
|
||||
THETA=THETA0+XINCRF
|
||||
JTHETA=J_FIXED
|
||||
IF((ABS(THETA).GT.90.).AND.(I_EXT.NE.2)) GOTO 11
|
||||
ENDIF
|
||||
IF(STEREO.EQ.' NO') THEN
|
||||
N_SCAN_R=N_SCAN
|
||||
ELSE
|
||||
RTHETA=THETA*0.017453
|
||||
FIX_STEP=(FIX1-FIX0)/FLOAT(N_FIXED-1)
|
||||
N_SCAN_R=INT((PHI1-PHI0)*SIN(RTHETA)/FIX_STEP+0.0001)+1
|
||||
ENDIF
|
||||
C
|
||||
DO J_SCAN=1,N_SCAN_R
|
||||
IF(IPH_1.EQ.1) THEN
|
||||
JTHETA=J_SCAN
|
||||
ELSE
|
||||
JPHI=J_SCAN
|
||||
ENDIF
|
||||
C
|
||||
JLIN=(JPLAN-1)*NDP + (JEMET-1)*NE*N_FIXED*N_SCAN + (JE-1)*N
|
||||
&_FIXED*N_SCAN +(JTHETA-1)*NPHI + JPHI
|
||||
C
|
||||
IF(I_EXT.LE.0) THEN
|
||||
IF(STEREO.EQ.' NO') THEN
|
||||
JPHI2=JPHI
|
||||
ELSE
|
||||
JPHI2=(JTHETA-1)*NPHI+JPHI
|
||||
ENDIF
|
||||
ELSE
|
||||
JPHI2=JTHETA
|
||||
ENDIF
|
||||
C
|
||||
READ(IUO2,2) JPL
|
||||
IF(JPLAN.EQ.JPL) THEN
|
||||
BACKSPACE IUO2
|
||||
IF(IDICHR.EQ.0) THEN
|
||||
READ(IUO2,2) JPL,JEM,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE
|
||||
&),TAB(JLIN,1),TAB(JLIN,2)
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
JLIN2=NTT+JLIN
|
||||
READ(IUO2,25) TAB(JLIN2,1),TAB(JLIN2,2)
|
||||
ENDIF
|
||||
ELSE
|
||||
READ(IUO2,22) JPL,JEM,DTHETA(JTHETA),DPHI(JPHI2),ECIN(J
|
||||
&E),TAB(JLIN,1),TAB(JLIN,2),TAB(JLIN,3),TAB(JLIN,4)
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
JLIN2=NTT+JLIN
|
||||
READ(IUO2,22) JPL,JEM,DTHETA(JTHETA),DPHI(JPHI2),ECIN
|
||||
&(JE),TAB(JLIN2,1),TAB(JLIN2,2),TAB(JLIN2,3),TAB(JLIN2,4)
|
||||
ENDIF
|
||||
ENDIF
|
||||
ELSE
|
||||
BACKSPACE IUO2
|
||||
DO JL=JLIN,JPLAN*NDP
|
||||
TAB(JL,1)=0.0
|
||||
TAB(JL,2)=0.0
|
||||
TAB(JL,3)=0.0
|
||||
TAB(JL,4)=0.0
|
||||
ENDDO
|
||||
GOTO 10
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDDO
|
||||
11 CONTINUE
|
||||
ENDDO
|
||||
ENDDO
|
||||
10 CONTINUE
|
||||
ENDDO
|
||||
C
|
||||
REWIND IUO2
|
||||
C
|
||||
C Skipping the NHEAD lines of headers before rewriting:
|
||||
C
|
||||
DO JLINE=1,NHEAD
|
||||
READ(IUO2,888) HEAD(JLINE,JFICH)
|
||||
ENDDO
|
||||
C
|
||||
WRITE(IUO2,15) SPECTRO,OUTDATA
|
||||
WRITE(IUO2,9) ISPIN,IDICHR,I_SO,ISFLIP,ICHKDIR,IPHI,ITHETA,IE
|
||||
WRITE(IUO2,8) NPHI,NTHETA,NE,NPLAN,ISOM
|
||||
C
|
||||
DO JE=1,NE
|
||||
DO JTHETA=1,NTHETA
|
||||
IF(STEREO.EQ.' NO') THEN
|
||||
NPHI_R=NPHI
|
||||
ELSE
|
||||
RTHETA=DTHETA(JTHETA)*0.017453
|
||||
FIX_STEP=(THETA1-THETA0)/FLOAT(NTHETA-1)
|
||||
NPHI_R=INT((PHI1-PHI0)*SIN(RTHETA)/FIX_STEP+0.0001)+1
|
||||
NPHI=INT((PHI1-PHI0)/FIX_STEP+0.0001)+1
|
||||
ENDIF
|
||||
DO JPHI=1,NPHI_R
|
||||
TOTDIF_1=0.
|
||||
TOTDIR_1=0.
|
||||
VOLDIF_1=0.
|
||||
VOLDIR_1=0.
|
||||
TOTDIF_2=0.
|
||||
TOTDIR_2=0.
|
||||
VOLDIF_2=0.
|
||||
VOLDIR_2=0.
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
TOTDIF2_1=0.
|
||||
TOTDIR2_1=0.
|
||||
VOLDIF2_1=0.
|
||||
VOLDIR2_1=0.
|
||||
TOTDIF2_2=0.
|
||||
TOTDIR2_2=0.
|
||||
VOLDIF2_2=0.
|
||||
VOLDIR2_2=0.
|
||||
ENDIF
|
||||
C
|
||||
DO JPLAN=1,NPLAN
|
||||
C
|
||||
SF_1=0.
|
||||
SR_1=0.
|
||||
SF_2=0.
|
||||
SR_2=0.
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
SF2_1=0.
|
||||
SR2_1=0.
|
||||
SF2_2=0.
|
||||
SR2_2=0.
|
||||
ENDIF
|
||||
C
|
||||
DO JEMET=1,NEMET
|
||||
JLIN=(JPLAN-1)*NDP + (JEMET-1)*NE*NTHETA*NPHI + (JE-1)*NTHE
|
||||
&TA*NPHI +(JTHETA-1)*NPHI + JPHI
|
||||
SF_1=SF_1+TAB(JLIN,2)
|
||||
SR_1=SR_1+TAB(JLIN,1)
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
JLIN2=NTT+JLIN
|
||||
SF2_1=SF2_1+TAB(JLIN2,2)
|
||||
SR2_1=SR2_1+TAB(JLIN2,1)
|
||||
ENDIF
|
||||
IF(IDICHR.GE.1) THEN
|
||||
SF_2=SF_2+TAB(JLIN,4)
|
||||
SR_2=SR_2+TAB(JLIN,3)
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
JLIN2=NTT+JLIN
|
||||
SF2_2=SF2_2+TAB(JLIN2,4)
|
||||
SR2_2=SR2_2+TAB(JLIN2,3)
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDDO
|
||||
IF(I_EXT.LE.0) THEN
|
||||
IF(STEREO.EQ.' NO') THEN
|
||||
JPHI2=JPHI
|
||||
ELSE
|
||||
JPHI2=(JTHETA-1)*NPHI+JPHI
|
||||
ENDIF
|
||||
ELSE
|
||||
JPHI2=JTHETA
|
||||
ENDIF
|
||||
IF(IDICHR.EQ.0) THEN
|
||||
WRITE(IUO2,3) JPLAN,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),SR
|
||||
&_1,SF_1
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,3) JPLAN,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),
|
||||
&SR2_1,SF2_1
|
||||
ENDIF
|
||||
ELSE
|
||||
WRITE(IUO2,23) JPLAN,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),S
|
||||
&R_1,SF_1,SR_2,SF_2
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,23) JPLAN,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE)
|
||||
&,SR2_1,SF2_1,SR2_2,SF2_2
|
||||
ENDIF
|
||||
ENDIF
|
||||
IF(JPLAN.GT.NONVOL(JFICH)) THEN
|
||||
VOLDIF_1=VOLDIF_1+SF_1
|
||||
VOLDIR_1=VOLDIR_1+SR_1
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
VOLDIF2_1=VOLDIF2_1+SF2_1
|
||||
VOLDIR2_1=VOLDIR2_1+SR2_1
|
||||
ENDIF
|
||||
IF(IDICHR.GE.1) THEN
|
||||
VOLDIF_2=VOLDIF_2+SF_2
|
||||
VOLDIR_2=VOLDIR_1+SR_2
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
VOLDIF2_2=VOLDIF2_2+SF2_2
|
||||
VOLDIR2_2=VOLDIR2_1+SR2_2
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDIF
|
||||
TOTDIF_1=TOTDIF_1+SF_1
|
||||
TOTDIR_1=TOTDIR_1+SR_1
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
TOTDIF2_1=TOTDIF2_1+SF2_1
|
||||
TOTDIR2_1=TOTDIR2_1+SR2_1
|
||||
ENDIF
|
||||
IF(IDICHR.GE.1) THEN
|
||||
TOTDIF_2=TOTDIF_2+SF_2
|
||||
TOTDIR_2=TOTDIR_2+SR_2
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
TOTDIF2_2=TOTDIF2_2+SF2_2
|
||||
TOTDIR2_2=TOTDIR2_2+SR2_2
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDDO
|
||||
IF(IDICHR.EQ.0) THEN
|
||||
WRITE(IUO2,3) JVOL,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),VOLD
|
||||
&IR_1,VOLDIF_1
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,3) JVOL,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),VO
|
||||
&LDIR2_1,VOLDIF2_1
|
||||
ENDIF
|
||||
WRITE(IUO2,3) JTOT,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),TOTD
|
||||
&IR_1,TOTDIF_1
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,3) JTOT,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),TO
|
||||
&TDIR2_1,TOTDIF2_1
|
||||
ENDIF
|
||||
ELSE
|
||||
WRITE(IUO2,23) JVOL,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),VOL
|
||||
&DIR_1,VOLDIF_1,VOLDIR_2,VOLDIF_2
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,23) JVOL,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),V
|
||||
&OLDIR2_1,VOLDIF2_1,VOLDIR2_2,VOLDIF2_2
|
||||
ENDIF
|
||||
WRITE(IUO2,23) JTOT,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),TOT
|
||||
&DIR_1,TOTDIF_1,TOTDIR_2,TOTDIF_2
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,23) JTOT,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),T
|
||||
&OTDIR2_1,TOTDIF2_1,TOTDIR2_2,TOTDIF2_2
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
ELSE
|
||||
C
|
||||
C........ ISOM not= 0 : multiple input files to be summed up ..........
|
||||
C
|
||||
READ(IUO2,7) NTHETA,NPHI,NE
|
||||
C
|
||||
IF(IPH_1.EQ.1) THEN
|
||||
N_FIXED=NPHI
|
||||
FIX0=PHI0
|
||||
FIX1=PHI1
|
||||
N_SCAN=NTHETA
|
||||
ELSE
|
||||
N_FIXED=NTHETA
|
||||
FIX0=THETA0
|
||||
FIX1=THETA1
|
||||
IF(STEREO.EQ.'YES') THEN
|
||||
NPHI=INT((PHI1-PHI0)*FLOAT(NTHETA-1)/(THETA1-THETA0)+0.0001)
|
||||
&+1
|
||||
IF(NTHETA*NPHI.GT.NPH_M) GOTO 37
|
||||
ENDIF
|
||||
N_SCAN=NPHI
|
||||
ENDIF
|
||||
C
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
N_SCAN=2*N_SCAN
|
||||
ENDIF
|
||||
C
|
||||
IF((I_EXT.EQ.0).OR.(I_EXT.EQ.1)) THEN
|
||||
NDP=NTHETA*NPHI*NE
|
||||
ELSEIF(I_EXT.EQ.-1) THEN
|
||||
NDP=NTHETA*NPHI*NE*2
|
||||
ELSEIF(I_EXT.EQ.2) THEN
|
||||
NDP=NTHETA*NE
|
||||
N_FIXED=NTHETA
|
||||
N_SCAN=NPHI
|
||||
IF((N_FIXED.GT.NTH_M).OR.(N_FIXED.GT.NPH_M)) GOTO 35
|
||||
ENDIF
|
||||
C
|
||||
NTT=NFICHLEC*NDP
|
||||
IF(NTT.GT.NDIM_M) GOTO 5
|
||||
C
|
||||
IF(ISOM.EQ.1) THEN
|
||||
NPLAN=NP
|
||||
NF=NP
|
||||
ELSEIF(ISOM.EQ.2) THEN
|
||||
NEMET=NFICHLEC
|
||||
NF=NFICHLEC
|
||||
NPLAN=1
|
||||
ENDIF
|
||||
C
|
||||
DO JF=1,NF
|
||||
C
|
||||
C Reading the headers for each file:
|
||||
C
|
||||
IF(JF.GT.1) THEN
|
||||
DO JLINE=1,NHEAD
|
||||
READ(IUO2,888) HEAD(JLINE,JF)
|
||||
ENDDO
|
||||
ENDIF
|
||||
C
|
||||
DO JE=1,NE
|
||||
C
|
||||
DO J_FIXED=1,N_FIXED
|
||||
IF(N_FIXED.GT.1) THEN
|
||||
XINCRF=FLOAT(J_FIXED-1)*(FIX1-FIX0)/FLOAT(N_FIXED-1)
|
||||
ELSEIF(N_FIXED.EQ.1) THEN
|
||||
XINCRF=0.
|
||||
ENDIF
|
||||
IF(IPH_1.EQ.1) THEN
|
||||
JPHI=J_FIXED
|
||||
ELSE
|
||||
THETA=THETA0+XINCRF
|
||||
JTHETA=J_FIXED
|
||||
IF((ABS(THETA).GT.90.).AND.(I_EXT.NE.2)) GOTO 12
|
||||
ENDIF
|
||||
IF(STEREO.EQ.' NO') THEN
|
||||
N_SCAN_R=N_SCAN
|
||||
ELSE
|
||||
RTHETA=THETA*0.017453
|
||||
FIX_STEP=(FIX1-FIX0)/FLOAT(N_FIXED-1)
|
||||
N_SCAN_R=INT((PHI1-PHI0)*SIN(RTHETA)/FIX_STEP+0.0001)+1
|
||||
ENDIF
|
||||
C
|
||||
DO J_SCAN=1,N_SCAN_R
|
||||
IF(IPH_1.EQ.1) THEN
|
||||
JTHETA=J_SCAN
|
||||
ELSE
|
||||
JPHI=J_SCAN
|
||||
ENDIF
|
||||
C
|
||||
JLIN=(JF-1)*NDP + (JE-1)*N_FIXED*N_SCAN +(JTHETA-1)*NPHI +
|
||||
&JPHI
|
||||
IF(I_EXT.LE.0) THEN
|
||||
IF(STEREO.EQ.' NO') THEN
|
||||
JPHI2=JPHI
|
||||
ELSE
|
||||
JPHI2=(JTHETA-1)*NPHI+JPHI
|
||||
ENDIF
|
||||
ELSE
|
||||
JPHI2=JTHETA
|
||||
ENDIF
|
||||
C
|
||||
IF(ISOM.EQ.1) THEN
|
||||
READ(IUO2,2) JPL
|
||||
IF(JF.EQ.JPL) THEN
|
||||
BACKSPACE IUO2
|
||||
IF(IDICHR.EQ.0) THEN
|
||||
READ(IUO2,2) JPL,JEM,DTHETA(JTHETA),DPHI(JPHI2),ECIN(
|
||||
&JE),TAB(JLIN,1),TAB(JLIN,2)
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
JLIN2=NTT+JLIN
|
||||
READ(IUO2,25) TAB(JLIN2,1),TAB(JLIN2,2)
|
||||
ENDIF
|
||||
ELSE
|
||||
READ(IUO2,22) JPL,JEM,DTHETA(JTHETA),DPHI(JPHI2),ECIN
|
||||
&(JE),TAB(JLIN,1),TAB(JLIN,2),TAB(JLIN,3),TAB(JLIN,4)
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
JLIN2=NTT+JLIN
|
||||
READ(IUO2,22) JPL,JEM,DTHETA(JTHETA),DPHI(JPHI2),EC
|
||||
&IN(JE),TAB(JLIN2,1),TAB(JLIN2,2),TAB(JLIN2,3),TAB(JLIN2,4)
|
||||
ENDIF
|
||||
ENDIF
|
||||
ELSE
|
||||
BACKSPACE IUO2
|
||||
DO JLINE=1,NHEAD
|
||||
BACKSPACE IUO2
|
||||
ENDDO
|
||||
DO JL=JLIN,JF*NDP
|
||||
TAB(JL,1)=0.0
|
||||
TAB(JL,2)=0.0
|
||||
TAB(JL,3)=0.0
|
||||
TAB(JL,4)=0.0
|
||||
ENDDO
|
||||
GOTO 13
|
||||
ENDIF
|
||||
ELSEIF(ISOM.EQ.2) THEN
|
||||
IF(IDICHR.EQ.0) THEN
|
||||
READ(IUO2,2) JPL,JEM,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE
|
||||
&),TAB(JLIN,1),TAB(JLIN,2)
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
JLIN2=NTT+JLIN
|
||||
READ(IUO2,25) TAB(JLIN2,1),TAB(JLIN2,2)
|
||||
ENDIF
|
||||
ELSE
|
||||
READ(IUO2,22) JPL,JEM,DTHETA(JTHETA),DPHI(JPHI2),ECIN(J
|
||||
&E),TAB(JLIN,1),TAB(JLIN,2),TAB(JLIN,3),TAB(JLIN,4)
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
JLIN2=NTT+JLIN
|
||||
READ(IUO2,22) JPL,JEM,DTHETA(JTHETA),DPHI(JPHI2),ECIN
|
||||
&(JE),TAB(JLIN2,1),TAB(JLIN2,2),TAB(JLIN2,3),TAB(JLIN2,4)
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDDO
|
||||
12 CONTINUE
|
||||
ENDDO
|
||||
ENDDO
|
||||
13 CONTINUE
|
||||
ENDDO
|
||||
C
|
||||
REWIND IUO2
|
||||
C
|
||||
C Writing the headers:
|
||||
C
|
||||
DO JLINE=1,2
|
||||
WRITE(IUO2,888) HEAD(JLINE,1)
|
||||
ENDDO
|
||||
DO JF=1,NFICHLEC
|
||||
DO JLINE=3,6
|
||||
WRITE(IUO2,888) HEAD(JLINE,JF)
|
||||
ENDDO
|
||||
WRITE(IUO2,888) HEAD(2,JF)
|
||||
ENDDO
|
||||
DO JLINE=7,NHEAD
|
||||
WRITE(IUO2,888) HEAD(JLINE,1)
|
||||
ENDDO
|
||||
C
|
||||
WRITE(IUO2,15) SPECTRO,OUTDATA
|
||||
WRITE(IUO2,9) ISPIN,IDICHR,I_SO,ISFLIP,ICHKDIR,IPHI,ITHETA,IE
|
||||
WRITE(IUO2,8) NPHI,NTHETA,NE,NPLAN,ISOM
|
||||
C
|
||||
IF(ISOM.EQ.1) THEN
|
||||
C
|
||||
DO JE=1,NE
|
||||
C
|
||||
DO JTHETA=1,NTHETA
|
||||
IF(STEREO.EQ.' NO') THEN
|
||||
NPHI_R=NPHI
|
||||
ELSE
|
||||
RTHETA=DTHETA(JTHETA)*0.017453
|
||||
FIX_STEP=(THETA1-THETA0)/FLOAT(NTHETA-1)
|
||||
NPHI_R=INT((PHI1-PHI0)*SIN(RTHETA)/FIX_STEP+0.0001)+1
|
||||
NPHI=INT((PHI1-PHI0)/FIX_STEP+0.0001)+1
|
||||
ENDIF
|
||||
DO JPHI=1,NPHI_R
|
||||
C
|
||||
TOTDIF_1=0.
|
||||
TOTDIR_1=0.
|
||||
VOLDIF_1=0.
|
||||
VOLDIR_1=0.
|
||||
TOTDIF_2=0.
|
||||
TOTDIR_2=0.
|
||||
VOLDIF_2=0.
|
||||
VOLDIR_2=0.
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
TOTDIF2_1=0.
|
||||
TOTDIR2_1=0.
|
||||
VOLDIF2_1=0.
|
||||
VOLDIR2_1=0.
|
||||
TOTDIF2_2=0.
|
||||
TOTDIR2_2=0.
|
||||
VOLDIF2_2=0.
|
||||
VOLDIR2_2=0.
|
||||
ENDIF
|
||||
C
|
||||
DO JPLAN=1,NPLAN
|
||||
JF=JPLAN
|
||||
C
|
||||
JLIN=(JF-1)*NDP + (JE-1)*NTHETA*NPHI +(JTHETA-1)*NPHI + JP
|
||||
&HI
|
||||
C
|
||||
SR_1=TAB(JLIN,1)
|
||||
SF_1=TAB(JLIN,2)
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
JLIN2=NTT+JLIN
|
||||
SF2_1=TAB(JLIN2,2)
|
||||
SR2_1=TAB(JLIN2,1)
|
||||
ENDIF
|
||||
IF(I_EXT.LE.0) THEN
|
||||
IF(STEREO.EQ.' NO') THEN
|
||||
JPHI2=JPHI
|
||||
ELSE
|
||||
JPHI2=(JTHETA-1)*NPHI+JPHI
|
||||
ENDIF
|
||||
ELSE
|
||||
JPHI2=JTHETA
|
||||
ENDIF
|
||||
IF(IDICHR.EQ.0) THEN
|
||||
WRITE(IUO2,3) JPLAN,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),
|
||||
&SR_1,SF_1
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,3) JPLAN,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE
|
||||
&),SR2_1,SF2_1
|
||||
ENDIF
|
||||
ELSE
|
||||
SR_2=TAB(JLIN,3)
|
||||
SF_2=TAB(JLIN,4)
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
JLIN2=NTT+JLIN
|
||||
SF2_2=TAB(JLIN2,4)
|
||||
SR2_2=TAB(JLIN2,3)
|
||||
ENDIF
|
||||
WRITE(IUO2,23) JPLAN,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE)
|
||||
&,SR_1,SF_1,SR_2,SF_2
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,23) JPLAN,DTHETA(JTHETA),DPHI(JPHI2),ECIN(J
|
||||
&E),SR2_1,SF2_1,SR2_2,SF2_2
|
||||
ENDIF
|
||||
ENDIF
|
||||
IF(NONVOL(JPLAN).EQ.0) THEN
|
||||
VOLDIF_1=VOLDIF_1+SF_1
|
||||
VOLDIR_1=VOLDIR_1+SR_1
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
VOLDIF2_1=VOLDIF2_1+SF2_1
|
||||
VOLDIR2_1=VOLDIR2_1+SR2_1
|
||||
ENDIF
|
||||
IF(IDICHR.GE.1) THEN
|
||||
VOLDIF_2=VOLDIF_2+SF_2
|
||||
VOLDIR_2=VOLDIR_2+SR_2
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
VOLDIF2_2=VOLDIF2_2+SF2_2
|
||||
VOLDIR2_2=VOLDIR2_1+SR2_2
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDIF
|
||||
TOTDIF_1=TOTDIF_1+SF_1
|
||||
TOTDIR_1=TOTDIR_1+SR_1
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
TOTDIF2_1=TOTDIF2_1+SF2_1
|
||||
TOTDIR2_1=TOTDIR2_1+SR2_1
|
||||
ENDIF
|
||||
IF(IDICHR.GE.1) THEN
|
||||
TOTDIF_2=TOTDIF_2+SF_2
|
||||
TOTDIR_2=TOTDIR_2+SR_2
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
TOTDIF2_2=TOTDIF2_2+SF2_2
|
||||
TOTDIR2_2=TOTDIR2_2+SR2_2
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDDO
|
||||
C
|
||||
IF(IDICHR.EQ.0) THEN
|
||||
WRITE(IUO2,3) JVOL,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),VO
|
||||
&LDIR_1,VOLDIF_1
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,3) JVOL,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),
|
||||
&VOLDIR2_1,VOLDIF2_1
|
||||
ENDIF
|
||||
WRITE(IUO2,3) JTOT,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),TO
|
||||
&TDIR_1,TOTDIF_1
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,3) JTOT,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),
|
||||
&TOTDIR2_1,TOTDIF2_1
|
||||
ENDIF
|
||||
ELSE
|
||||
WRITE(IUO2,23) JVOL,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),V
|
||||
&OLDIR_1,VOLDIF_1,VOLDIR_2,VOLDIF_2
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,23) JVOL,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE)
|
||||
&,VOLDIR2_1,VOLDIF2_1,VOLDIR2_2,VOLDIF2_2
|
||||
ENDIF
|
||||
WRITE(IUO2,23) JTOT,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),T
|
||||
&OTDIR_1,TOTDIF_1,TOTDIR_2,TOTDIF_2
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,23) JTOT,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE)
|
||||
&,TOTDIR2_1,TOTDIF2_1,TOTDIR2_2,TOTDIF2_2
|
||||
ENDIF
|
||||
ENDIF
|
||||
C
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ELSEIF(ISOM.EQ.2) THEN
|
||||
DO JE=1,NE
|
||||
C
|
||||
DO JTHETA=1,NTHETA
|
||||
IF(STEREO.EQ.' NO') THEN
|
||||
NPHI_R=NPHI
|
||||
ELSE
|
||||
RTHETA=DTHETA(JTHETA)*0.017453
|
||||
FIX_STEP=(THETA1-THETA0)/FLOAT(NTHETA-1)
|
||||
NPHI_R=INT((PHI1-PHI0)*SIN(RTHETA)/FIX_STEP+0.0001)+1
|
||||
NPHI=INT((PHI1-PHI0)/FIX_STEP+0.0001)+1
|
||||
ENDIF
|
||||
DO JPHI=1,NPHI_R
|
||||
C
|
||||
SF_1=0.
|
||||
SR_1=0.
|
||||
SF_2=0.
|
||||
SR_2=0.
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
SF2_1=0.
|
||||
SR2_1=0.
|
||||
SF2_2=0.
|
||||
SR2_2=0.
|
||||
ENDIF
|
||||
C
|
||||
DO JEMET=1,NEMET
|
||||
JF=JEMET
|
||||
C
|
||||
JLIN=(JF-1)*NDP + (JE-1)*NTHETA*NPHI +(JTHETA-1)*NPHI + J
|
||||
&PHI
|
||||
C
|
||||
SF_1=SF_1+TAB(JLIN,2)
|
||||
SR_1=SR_1+TAB(JLIN,1)
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
JLIN2=NTT+JLIN
|
||||
SF2_1=SF2_1+TAB(JLIN2,2)
|
||||
SR2_1=SR2_1+TAB(JLIN2,1)
|
||||
ENDIF
|
||||
IF(IDICHR.GE.1) THEN
|
||||
SF_2=SF_2+TAB(JLIN,4)
|
||||
SR_2=SR_2+TAB(JLIN,3)
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
JLIN2=NTT+JLIN
|
||||
SF2_2=SF2_2+TAB(JLIN2,4)
|
||||
SR2_2=SR2_2+TAB(JLIN2,3)
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDDO
|
||||
IF(I_EXT.LE.0) THEN
|
||||
IF(STEREO.EQ.' NO') THEN
|
||||
JPHI2=JPHI
|
||||
ELSE
|
||||
JPHI2=(JTHETA-1)*NPHI+JPHI
|
||||
ENDIF
|
||||
ELSE
|
||||
JPHI2=JTHETA
|
||||
ENDIF
|
||||
IF(IDICHR.EQ.0) THEN
|
||||
WRITE(IUO2,3) JPL,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),SR
|
||||
&_1,SF_1
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,3) JPLAN,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE
|
||||
&),SR2_1,SF2_1
|
||||
ENDIF
|
||||
ELSE
|
||||
WRITE(IUO2,23) JPL,DTHETA(JTHETA),DPHI(JPHI2),ECIN(JE),S
|
||||
&R_1,SF_1,SR_2,SF_2
|
||||
IF(I_EXT.EQ.-1) THEN
|
||||
WRITE(IUO2,23) JPLAN,DTHETA(JTHETA),DPHI(JPHI2),ECIN(J
|
||||
&E),SR2_1,SF2_1,SR2_2,SF2_2
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDIF
|
||||
ENDIF
|
||||
C
|
||||
GOTO 6
|
||||
C
|
||||
5 WRITE(IUO1,4)
|
||||
STOP
|
||||
35 WRITE(IUO1,36) N_FIXED
|
||||
STOP
|
||||
37 WRITE(IUO1,38) NTHETA*NPHI
|
||||
STOP
|
||||
C
|
||||
1 FORMAT(2X,I3,2X,I2,2X,I4,2X,I4,2X,I4)
|
||||
2 FORMAT(2X,I3,2X,I2,2X,F6.2,2X,F6.2,2X,F8.2,2X,E12.6,2X,E12.6)
|
||||
3 FORMAT(2X,I3,2X,F6.2,2X,F6.2,2X,F8.2,2X,E12.6,2X,E12.6)
|
||||
4 FORMAT(//,8X,'<<<<<<<<<< DIMENSION OF THE ARRAYS TOO SMALL ','IN
|
||||
&THE TREAT_PHD SUBROUTINE - INCREASE NDIM_M ','>>>>>>>>>>')
|
||||
7 FORMAT(I4,2X,I4,2X,I4)
|
||||
8 FORMAT(I4,2X,I4,2X,I4,2X,I3,2X,I1)
|
||||
9 FORMAT(9(2X,I1),2X,I2)
|
||||
15 FORMAT(2X,A3,11X,A13)
|
||||
22 FORMAT(2X,I3,2X,I2,2X,F6.2,2X,F6.2,2X,F8.2,2X,E12.6,2X,E12.6,2X,E1
|
||||
&2.6,2X,E12.6)
|
||||
23 FORMAT(2X,I3,2X,F6.2,2X,F6.2,2X,F8.2,2X,E12.6,2X,E12.6,2X,E12.6,2X
|
||||
&,E12.6)
|
||||
25 FORMAT(37X,E12.6,2X,E12.6)
|
||||
36 FORMAT(//,4X,'<<<<<<<<<< DIMENSION OF NTH_M OR NPH_M TOO SMALL ',
|
||||
&'IN THE INCLUDE FILE >>>>>>>>>>',/,4X,'<<<<<<<<<<
|
||||
&SHOULD BE AT LEAST ',I6,' >>>>>>>>>>')
|
||||
38 FORMAT(//,8X,'<<<<<<<<<< DIMENSION OF NPH_M TOO SMALL ','IN THE I
|
||||
&NCLUDE FILE >>>>>>>>>>',/,8X,'<<<<<<<<<< SHOULD BE AT
|
||||
&LEAST ',I6,' >>>>>>>>>>')
|
||||
888 FORMAT(A72)
|
||||
C
|
||||
6 RETURN
|
||||
C
|
||||
END
|
||||
|
|
@ -1,335 +0,0 @@
|
|||
C
|
||||
C=======================================================================
|
||||
C
|
||||
SUBROUTINE WEIGHT_SUM(ISOM,I_EXT,I_EXT_A,JEL)
|
||||
C
|
||||
C This subroutine performs a weighted sum of the results
|
||||
C corresponding to different directions of the detector.
|
||||
C The directions and weights are read from an external input file
|
||||
C
|
||||
C JEL is the electron undetected (i.e. for which the outgoing
|
||||
C directions are integrated over the unit sphere). It is always
|
||||
C 1 for one electron spectroscopies (PHD). For APECS, It can be
|
||||
C 1 (photoelectron) or 2 (Auger electron) or even 0 (no electron
|
||||
C detected)
|
||||
C
|
||||
C Last modified : 31 Jan 2007
|
||||
C
|
||||
USE DIM_MOD
|
||||
USE INFILES_MOD
|
||||
USE INUNITS_MOD
|
||||
USE OUTUNITS_MOD
|
||||
C
|
||||
C
|
||||
PARAMETER(N_MAX=5810,NPM=20)
|
||||
C
|
||||
REAL*4 W(N_MAX),W_A(N_MAX),ECIN(NE_M)
|
||||
REAL*4 DTHETA(N_MAX),DPHI(N_MAX),DTHETAA(N_MAX),DPHIA(N_MAX)
|
||||
REAL*4 SR_1,SF_1,SR_2,SF_2
|
||||
REAL*4 SUMR_1(NPM,NE_M,N_MAX),SUMR_2(NPM,NE_M,N_MAX)
|
||||
REAL*4 SUMF_1(NPM,NE_M,N_MAX),SUMF_2(NPM,NE_M,N_MAX)
|
||||
C
|
||||
CHARACTER*3 SPECTRO,SPECTRO2
|
||||
CHARACTER*5 LIKE
|
||||
CHARACTER*13 OUTDATA
|
||||
C
|
||||
C
|
||||
C
|
||||
C
|
||||
DATA JVOL,JTOT/0,-1/
|
||||
DATA LIKE /'-like'/
|
||||
C
|
||||
REWIND IUO2
|
||||
C
|
||||
READ(IUO2,15) SPECTRO,OUTDATA
|
||||
IF(SPECTRO.NE.'APC') THEN
|
||||
READ(IUO2,9) ISPIN,IDICHR,I_SO,ISFLIP,ICHKDIR,IPHI,ITHETA,IE
|
||||
READ(IUO2,8) NPHI,NTHETA,NE,NPLAN,ISOM
|
||||
SPECTRO2='XAS'
|
||||
ELSE
|
||||
READ(IUO2,9) ISPIN,IDICHR,I_SO,ISFLIP,ICHKDIR,IPHI,ITHETA,IE
|
||||
READ(IUO2,9) ISPIN_A,IDICHR_A,I_SO_A,ISFLIP_A,ICHKDIR_A,IPHI_A,I
|
||||
&THETA_A,IE_A
|
||||
READ(IUO2,8) NPHI,NTHETA,NE,NPLAN,ISOM
|
||||
READ(IUO2,8) NPHI_A,NTHETA_A
|
||||
IF(JEL.EQ.1) THEN
|
||||
SPECTRO2='AED'
|
||||
ELSEIF(JEL.EQ.2) THEN
|
||||
SPECTRO2='PHD'
|
||||
ELSEIF(JEL.EQ.0) THEN
|
||||
SPECTRO2='XAS'
|
||||
ENDIF
|
||||
ENDIF
|
||||
C
|
||||
IF(NPLAN.GT.NPM) THEN
|
||||
WRITE(IUO1,4) NPLAN+2
|
||||
STOP
|
||||
ENDIF
|
||||
C
|
||||
C Reading the number of angular points
|
||||
C
|
||||
IF(SPECTRO.NE.'APC') THEN
|
||||
OPEN(UNIT=IUI6, FILE=INFILE6, STATUS='OLD')
|
||||
READ(IUI6,1) N_POINTS
|
||||
READ(IUI6,5) I_DIM,N_DUM1,N_DUM2
|
||||
N_POINTS_A=1
|
||||
ELSE
|
||||
IF(JEL.EQ.1) THEN
|
||||
OPEN(UNIT=IUI6, FILE=INFILE6, STATUS='OLD')
|
||||
READ(IUI6,1) N_POINTS
|
||||
READ(IUI6,5) I_DIM,N_DUM1,N_DUM2
|
||||
IF(I_EXT_A.EQ.0) THEN
|
||||
N_POINTS_A=NTHETA_A*NPHI_A
|
||||
ELSE
|
||||
OPEN(UNIT=IUI9, FILE=INFILE9, STATUS='OLD')
|
||||
READ(IUI9,1) N_POINTS_A
|
||||
READ(IUI9,5) I_DIM,N_DUM1,N_DUM2
|
||||
ENDIF
|
||||
NTHETA0=NTHETA_A
|
||||
NPHI0=NPHI_A
|
||||
ELSEIF(JEL.EQ.2) THEN
|
||||
OPEN(UNIT=IUI9, FILE=INFILE9, STATUS='OLD')
|
||||
READ(IUI9,1) N_POINTS_A
|
||||
READ(IUI9,5) I_DIM,N_DUM1,N_DUM2
|
||||
IF(I_EXT.EQ.0) THEN
|
||||
N_POINTS=NTHETA*NPHI
|
||||
ELSE
|
||||
OPEN(UNIT=IUI6, FILE=INFILE6, STATUS='OLD')
|
||||
READ(IUI6,1) N_POINTS
|
||||
READ(IUI6,5) I_DIM,N_DUM1,N_DUM2
|
||||
ENDIF
|
||||
NTHETA0=NTHETA
|
||||
NPHI0=NPHI
|
||||
ELSEIF(JEL.EQ.0) THEN
|
||||
OPEN(UNIT=IUI6, FILE=INFILE6, STATUS='OLD')
|
||||
OPEN(UNIT=IUI9, FILE=INFILE9, STATUS='OLD')
|
||||
READ(IUI6,1) N_POINTS
|
||||
READ(IUI9,1) N_POINTS_A
|
||||
READ(IUI6,5) I_DIM,N_DUM1,N_DUM2
|
||||
READ(IUI9,5) I_DIM,N_DUM1,N_DUM2
|
||||
ENDIF
|
||||
ENDIF
|
||||
C
|
||||
IF(SPECTRO.NE.'APC') THEN
|
||||
NANGLE=1
|
||||
ELSE
|
||||
IF(JEL.EQ.1) THEN
|
||||
NANGLE=N_POINTS_A
|
||||
ELSEIF(JEL.EQ.2) THEN
|
||||
NANGLE=N_POINTS
|
||||
ELSEIF(JEL.EQ.0) THEN
|
||||
NANGLE=1
|
||||
ENDIF
|
||||
ENDIF
|
||||
C
|
||||
C Initialization of the arrays
|
||||
C
|
||||
DO JE=1,NE
|
||||
DO JANGLE=1,NANGLE
|
||||
DO JPLAN=1,NPLAN+2
|
||||
SUMR_1(JPLAN,JE,JANGLE)=0.
|
||||
SUMF_1(JPLAN,JE,JANGLE)=0.
|
||||
IF(IDICHR.GT.0) THEN
|
||||
SUMR_2(JPLAN,JE,JANGLE)=0.
|
||||
SUMF_2(JPLAN,JE,JANGLE)=0.
|
||||
ENDIF
|
||||
ENDDO
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
C Reading of the data to be angle integrated
|
||||
C
|
||||
DO JE=1,NE
|
||||
C
|
||||
DO JANGLE=1,N_POINTS
|
||||
IF(I_EXT.NE.0) READ(IUI6,2) TH,PH,W(JANGLE)
|
||||
DO JANGLE_A=1,N_POINTS_A
|
||||
IF((I_EXT_A.NE.0).AND.(JANGLE.EQ.1)) THEN
|
||||
READ(IUI9,2) THA,PHA,W_A(JANGLE_A)
|
||||
ENDIF
|
||||
C
|
||||
DO JPLAN=1,NPLAN+2
|
||||
C
|
||||
IF(IDICHR.EQ.0) THEN
|
||||
IF(SPECTRO.NE.'APC') THEN
|
||||
READ(IUO2,3) JDUM,DTHETA(JANGLE),DPHI(JANGLE),ECIN(JE)
|
||||
&,SR_1,SF_1
|
||||
ELSE
|
||||
READ(IUO2,13) JDUM,DTHETA(JANGLE),DPHI(JANGLE),ECIN(JE
|
||||
&),DTHETAA(JANGLE_A),DPHIA(JANGLE_A),SR_1,SF_1
|
||||
ENDIF
|
||||
ELSE
|
||||
IF(SPECTRO.NE.'APC') THEN
|
||||
READ(IUO2,23) JDUM,DTHETA(JANGLE),DPHI(JANGLE),ECIN(JE
|
||||
&),SR_1,SF_1,SR_2,SF_2
|
||||
ELSE
|
||||
READ(IUO2,24) JDUM,DTHETA(JANGLE),DPHI(JANGLE),ECIN(JE
|
||||
&),DTHETAA(JANGLE_A),DPHIA(JANGLE_A),SR_1,SF_1,SR_2,SF_2
|
||||
ENDIF
|
||||
ENDIF
|
||||
C
|
||||
IF(JEL.EQ.1) THEN
|
||||
SUMR_1(JPLAN,JE,JANGLE_A)=SUMR_1(JPLAN,JE,JANGLE_A)+SR_1
|
||||
&*W(JANGLE)
|
||||
SUMF_1(JPLAN,JE,JANGLE_A)=SUMF_1(JPLAN,JE,JANGLE_A)+SF_1
|
||||
&*W(JANGLE)
|
||||
ELSEIF(JEL.EQ.2) THEN
|
||||
SUMR_1(JPLAN,JE,JANGLE)=SUMR_1(JPLAN,JE,JANGLE)+SR_1*W_A
|
||||
&(JANGLE_A)
|
||||
SUMF_1(JPLAN,JE,JANGLE)=SUMF_1(JPLAN,JE,JANGLE)+SF_1*W_A
|
||||
&(JANGLE_A)
|
||||
ELSEIF(JEL.EQ.0) THEN
|
||||
SUMR_1(JPLAN,JE,1)=SUMR_1(JPLAN,JE,1)+SR_1*W(JANGLE)*W_A
|
||||
&(JANGLE_A)
|
||||
SUMF_1(JPLAN,JE,1)=SUMF_1(JPLAN,JE,1)+SF_1*W(JANGLE)*W_A
|
||||
&(JANGLE_A)
|
||||
ENDIF
|
||||
IF(IDICHR.GT.0) THEN
|
||||
IF(JEL.EQ.1) THEN
|
||||
SUMR_2(JPLAN,JE,JANGLE_A)=SUMR_2(JPLAN,JE,JANGLE_A)+SR
|
||||
&_2*W(JANGLE)
|
||||
SUMF_2(JPLAN,JE,JANGLE_A)=SUMF_2(JPLAN,JE,JANGLE_A)+SF
|
||||
&_2*W(JANGLE)
|
||||
ELSEIF(JEL.EQ.2) THEN
|
||||
SUMR_2(JPLAN,JE,JANGLE)=SUMR_2(JPLAN,JE,JANGLE)+SR_2*W
|
||||
&_A(JANGLE_A)
|
||||
SUMF_2(JPLAN,JE,JANGLE)=SUMF_2(JPLAN,JE,JANGLE)+SF_2*W
|
||||
&_A(JANGLE_A)
|
||||
ELSEIF(JEL.EQ.0) THEN
|
||||
SUMR_2(JPLAN,JE,1)=SUMR_2(JPLAN,JE,1)+SR_2*W(JANGLE)*W
|
||||
&_A(JANGLE_A)
|
||||
SUMF_2(JPLAN,JE,1)=SUMF_2(JPLAN,JE,1)+SF_2*W(JANGLE)*W
|
||||
&_A(JANGLE_A)
|
||||
ENDIF
|
||||
ENDIF
|
||||
C
|
||||
ENDDO
|
||||
C
|
||||
ENDDO
|
||||
IF(I_EXT_A.NE.0) THEN
|
||||
REWIND IUI9
|
||||
READ(IUI9,1) NDUM
|
||||
READ(IUI9,1) NDUM
|
||||
ENDIF
|
||||
ENDDO
|
||||
C
|
||||
IF(I_EXT.NE.0) THEN
|
||||
REWIND IUI6
|
||||
READ(IUI6,1) NDUM
|
||||
READ(IUI6,1) NDUM
|
||||
ENDIF
|
||||
ENDDO
|
||||
C
|
||||
CLOSE(IUI6)
|
||||
CLOSE(IUI9)
|
||||
REWIND IUO2
|
||||
C
|
||||
WRITE(IUO2,16) SPECTRO2,LIKE,SPECTRO,OUTDATA
|
||||
IF((SPECTRO.NE.'APC').OR.(JEL.EQ.0)) THEN
|
||||
WRITE(IUO2,19) ISPIN,IDICHR,I_SO,ISFLIP
|
||||
WRITE(IUO2,18) NE,NPLAN,ISOM
|
||||
ELSEIF(JEL.EQ.1) THEN
|
||||
WRITE(IUO2,20) ISPIN_A,IDICHR_A,I_SO_A,ISFLIP_A,ICHKDIR_A,IPHI_A
|
||||
&,ITHETA_A,IE_A
|
||||
WRITE(IUO2,21) NPHI0,NTHETA0,NE,NPLAN,ISOM
|
||||
ELSEIF(JEL.EQ.2) THEN
|
||||
WRITE(IUO2,20) ISPIN,IDICHR,I_SO,ISFLIP,ICHKDIR,IPHI,ITHETA,IE
|
||||
WRITE(IUO2,21) NPHI0,NTHETA0,NE,NPLAN,ISOM
|
||||
ENDIF
|
||||
C
|
||||
DO JE=1,NE
|
||||
DO JANGLE=1,NANGLE
|
||||
IF(SPECTRO.EQ.'APC') THEN
|
||||
IF(JEL.EQ.1) THEN
|
||||
THETA=DTHETAA(JANGLE)
|
||||
PHI=DPHIA(JANGLE)
|
||||
ELSEIF(JEL.EQ.2) THEN
|
||||
THETA=DTHETA(JANGLE)
|
||||
PHI=DPHI(JANGLE)
|
||||
ENDIF
|
||||
ENDIF
|
||||
C
|
||||
DO JPLAN=1,NPLAN
|
||||
IF(IDICHR.EQ.0) THEN
|
||||
IF((SPECTRO.NE.'APC').OR.(JEL.EQ.0)) THEN
|
||||
WRITE(IUO2,33) JPLAN,ECIN(JE),SUMR_1(JPLAN,JE,JANGLE),SU
|
||||
&MF_1(JPLAN,JE,JANGLE)
|
||||
ELSE
|
||||
WRITE(IUO2,34) JPLAN,THETA,PHI,ECIN(JE),SUMR_1(JPLAN,JE,
|
||||
&JANGLE),SUMF_1(JPLAN,JE,JANGLE)
|
||||
ENDIF
|
||||
ELSE
|
||||
IF((SPECTRO.NE.'APC').OR.(JEL.EQ.0)) THEN
|
||||
WRITE(IUO2,43) JPLAN,ECIN(JE),SUMR_1(JPLAN,JE,JANGLE),SU
|
||||
&MF_1(JPLAN,JE,JANGLE),SUMR_2(JPLAN,JE,JANGLE),SUMF_2(JPLAN,JE,JANG
|
||||
&LE)
|
||||
ELSE
|
||||
WRITE(IUO2,44) JPLAN,THETA,PHI,ECIN(JE),SUMR_1(JPLAN,JE,
|
||||
&JANGLE),SUMF_1(JPLAN,JE,JANGLE),SUMR_2(JPLAN,JE,JANGLE),SUMF_2(JPL
|
||||
&AN,JE,JANGLE)
|
||||
ENDIF
|
||||
ENDIF
|
||||
ENDDO
|
||||
C
|
||||
IF(IDICHR.EQ.0) THEN
|
||||
IF((SPECTRO.NE.'APC').OR.(JEL.EQ.0)) THEN
|
||||
WRITE(IUO2,33) JVOL,ECIN(JE),SUMR_1(NPLAN+1,JE,JANGLE),SUM
|
||||
&F_1(NPLAN+1,JE,JANGLE)
|
||||
WRITE(IUO2,33) JTOT,ECIN(JE),SUMR_1(NPLAN+2,JE,JANGLE),SUM
|
||||
&F_1(NPLAN+2,JE,JANGLE)
|
||||
ELSE
|
||||
WRITE(IUO2,34) JVOL,THETA,PHI,ECIN(JE),SUMR_1(NPLAN+1,JE,J
|
||||
&ANGLE),SUMF_1(NPLAN+1,JE,JANGLE)
|
||||
WRITE(IUO2,34) JTOT,THETA,PHI,ECIN(JE),SUMR_1(NPLAN+2,JE,J
|
||||
&ANGLE),SUMF_1(NPLAN+2,JE,JANGLE)
|
||||
ENDIF
|
||||
ELSE
|
||||
IF((SPECTRO.NE.'APC').OR.(JEL.EQ.0)) THEN
|
||||
WRITE(IUO2,43) JVOL,ECIN(JE),SUMR_1(NPLAN+1,JE,JANGLE),SUM
|
||||
&F_1(NPLAN+1,JE,JANGLE),SUMR_2(NPLAN+1,JE,JANGLE),SUMF_2(NPLAN+1,JE
|
||||
&,JANGLE)
|
||||
WRITE(IUO2,43) JTOT,ECIN(JE),SUMR_1(NPLAN+2,JE,JANGLE),SUM
|
||||
&F_1(NPLAN+2,JE,JANGLE),SUMR_2(NPLAN+2,JE,JANGLE),SUMF_2(NPLAN+2,JE
|
||||
&,JANGLE)
|
||||
ELSE
|
||||
WRITE(IUO2,44) JVOL,THETA,PHI,ECIN(JE),SUMR_1(NPLAN+1,JE,J
|
||||
&ANGLE),SUMF_1(NPLAN+1,JE,JANGLE),SUMR_2(NPLAN+1,JE,JANGLE),SUMF_2(
|
||||
&NPLAN+1,JE,JANGLE)
|
||||
WRITE(IUO2,44) JTOT,THETA,PHI,ECIN(JE),SUMR_1(NPLAN+2,JE,J
|
||||
&ANGLE),SUMF_1(NPLAN+2,JE,JANGLE),SUMR_2(NPLAN+2,JE,JANGLE),SUMF_2(
|
||||
&NPLAN+2,JE,JANGLE)
|
||||
ENDIF
|
||||
ENDIF
|
||||
C
|
||||
ENDDO
|
||||
ENDDO
|
||||
C
|
||||
1 FORMAT(13X,I4)
|
||||
2 FORMAT(15X,F8.3,3X,F8.3,3X,E12.6)
|
||||
3 FORMAT(2X,I3,2X,F6.2,2X,F6.2,2X,F8.2,2X,E12.6,2X,E12.6)
|
||||
4 FORMAT(//,8X,'<<<<<<<<<< DIMENSION OF THE ARRAYS TOO SMALL ','IN
|
||||
&THE WEIGHT_SUM SUBROUTINE - INCREASE NPM TO ',I3,'>>>>>>>>>>')
|
||||
5 FORMAT(6X,I1,1X,I3,3X,I3)
|
||||
8 FORMAT(I4,2X,I4,2X,I4,2X,I3,2X,I1)
|
||||
9 FORMAT(9(2X,I1),2X,I2)
|
||||
13 FORMAT(2X,I3,2X,F6.2,2X,F6.2,2X,F8.2,2X,F6.2,2X,F6.2,2X,E12.6,2X,E
|
||||
&12.6)
|
||||
15 FORMAT(2X,A3,11X,A13)
|
||||
16 FORMAT(2X,A3,A5,1X,A3,2X,A13)
|
||||
18 FORMAT(I4,2X,I3,2X,I1)
|
||||
19 FORMAT(4(2X,I1))
|
||||
20 FORMAT(8(2X,I1))
|
||||
21 FORMAT(I4,2X,I4,2X,I4,2X,I3,2X,I1)
|
||||
23 FORMAT(2X,I3,2X,F6.2,2X,F6.2,2X,F8.2,2X,E12.6,2X,E12.6,2X,E12.6,2X
|
||||
&,E12.6)
|
||||
24 FORMAT(2X,I3,2X,F6.2,2X,F6.2,2X,F8.2,2X,F6.2,2X,F6.2,2X,E12.6,2X,E
|
||||
&12.6,2X,E12.6,2X,E12.6)
|
||||
33 FORMAT(2X,I3,2X,F8.2,2X,E12.6,2X,E12.6)
|
||||
34 FORMAT(2X,I3,2X,F6.2,2X,F6.2,2X,F8.2,2X,E12.6,2X,E12.6)
|
||||
43 FORMAT(2X,I3,2X,F8.2,2X,E12.6,2X,E12.6,2X,E12.6,2X,E12.6)
|
||||
44 FORMAT(2X,I3,2X,F6.2,2X,F6.2,2X,F8.2,2X,E12.6,2X,E12.6,2X,E12.6,2X
|
||||
&,E12.6)
|
||||
C
|
||||
RETURN
|
||||
C
|
||||
END
|
||||
|
|
@ -2,7 +2,7 @@ memalloc_src := memalloc/dim_mod.f memalloc/modules.f memalloc/all
|
|||
cluster_gen_src := $(wildcard cluster_gen/*.f)
|
||||
common_sub_src := $(wildcard common_sub/*.f)
|
||||
renormalization_src := $(wildcard renormalization/*.f)
|
||||
phd_mi_noso_nosp_nosym_src := $(filter-out phd_mi_noso_nosp_nosym/lapack_axb.f, $(wildcard phd_mi_noso_nosp_nosym/*.f))
|
||||
phd_mi_noso_nosp_nosym_src := $(wildcard phd_mi_noso_nosp_nosym/*.f)
|
||||
|
||||
SRCS = $(memalloc_src) $(cluster_gen_src) $(common_sub_src) $(renormalization_src) $(phd_mi_noso_nosp_nosym_src)
|
||||
MAIN_F = phd_mi_noso_nosp_nosym/main.f
|
||||
|
|
|
|||
|
|
@ -115,7 +115,7 @@ C Renormalization of the path
|
|||
C
|
||||
IF(I_REN.GE.1) THEN
|
||||
COEF=COEF*C_REN(JORDP)
|
||||
C write(354,*) JORDP,C_REN(JORDP)
|
||||
write(354,*) JORDP,C_REN(JORDP)
|
||||
ENDIF
|
||||
C
|
||||
C Call of the subroutines used for the R-A termination matrix
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
|
|
@ -17,8 +16,8 @@
|
|||
# along with this msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/tests.py
|
||||
# Last modified: Mon, 27 Sep 2021 17:49:48 +0200
|
||||
# Committed by : sylvain tricot <sylvain.tricot@univ-rennes1.fr>
|
||||
# Last modified: ven. 10 avril 2020 17:33:28
|
||||
# Committed by : "Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>"
|
||||
|
||||
|
||||
import os
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
|
|
@ -19,8 +18,8 @@
|
|||
# along with this msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/utils.py
|
||||
# Last modified: Thu, 06 Oct 2022 18:27:24 +0200
|
||||
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr> 1665073644 +0200
|
||||
# Last modified: Thu, 06 Oct 2022 18:19:16 +0200
|
||||
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr> 1665073156 +0200
|
||||
|
||||
|
||||
"""
|
||||
|
|
@ -71,7 +70,7 @@ class ForeignPotential(object):
|
|||
self.phagen_data = {'types': []}
|
||||
|
||||
def write(self, filename, prototypical_atoms):
|
||||
LOGGER.debug("Writing Phagen input potential file: {}".format(filename))
|
||||
LOGGER.debug(f"Writing Phagen input potential file: {filename}")
|
||||
|
||||
def DEPRECATEDappend_atom_potential(atom):
|
||||
Z = atom.number
|
||||
|
|
@ -82,8 +81,8 @@ class ForeignPotential(object):
|
|||
itypes.append(i)
|
||||
# Check now that we have only one type in the list
|
||||
# otherwise we do not know yet how to deal with this.
|
||||
assert len(itypes) > 0, "Cannot find the data for atom with Z={}".format(Z)
|
||||
assert len(itypes) == 1, "Too many datasets for atom with Z={}".format(Z)
|
||||
assert len(itypes) > 0, f"Cannot find the data for atom with Z={Z}"
|
||||
assert len(itypes) == 1, f"Too many datasets for atom with Z={Z}"
|
||||
# So far so good, let's write the block
|
||||
t = self.phagen_data['types'][itypes[0]]
|
||||
s = "{:<7d}{:<10d}{:1.4f}\n".format(
|
||||
|
|
@ -96,7 +95,7 @@ class ForeignPotential(object):
|
|||
def append_atom_potential(atom):
|
||||
line_fmt = "{:+1.8e} " * 4 + "\n"
|
||||
atom_type = atom.get('atom_type')
|
||||
assert atom_type != None, "Unable get the atom type!"
|
||||
assert atom_type != None, f"Unable get the atom type!"
|
||||
for t in self.phagen_data['types']:
|
||||
if t['atom_type'] == atom_type:
|
||||
s = "{:<7d}{:<10d}{:1.4f}\n".format(
|
||||
|
|
@ -139,7 +138,7 @@ class SPRKKRPotential(ForeignPotential):
|
|||
self.potfile = potfile
|
||||
self.load_sprkkr_atom_types()
|
||||
for f in exported_files:
|
||||
LOGGER.info("Loading file {}...".format(f))
|
||||
LOGGER.info(f"Loading file {f}...")
|
||||
# get the IT from the filename
|
||||
m=re.match('SPRKKR-IT_(?P<IT>\d+)-PHAGEN.*', os.path.basename(f))
|
||||
it = int(m.group('IT'))
|
||||
|
|
@ -193,7 +192,7 @@ class SPRKKRPotential(ForeignPotential):
|
|||
return data
|
||||
|
||||
# load info in *.pot file
|
||||
LOGGER.info("Loading SPRKKR *.pot file {}...".format(self.potfile))
|
||||
LOGGER.info(f"Loading SPRKKR *.pot file {self.potfile}...")
|
||||
with open(self.potfile, 'r') as fd:
|
||||
content = fd.read()
|
||||
|
||||
|
|
@ -234,7 +233,7 @@ class SPRKKRPotential(ForeignPotential):
|
|||
IT = occupation['ITOQ']
|
||||
atom = self.atoms[i]
|
||||
atom.set('atom_type', IT)
|
||||
LOGGER.debug("Site #{} is type #{}, atom {}".format(IQ, IT, atom))
|
||||
LOGGER.debug(f"Site #{IQ} is type #{IT}, atom {atom}")
|
||||
|
||||
|
||||
|
||||
|
|
@ -315,13 +314,34 @@ def cut_cylinder(atoms, axis="z", radius=None):
|
|||
:return: The modified atom cluster
|
||||
:rtype: ase.Atoms
|
||||
"""
|
||||
if axis not in ('z',):
|
||||
raise ValueError("axis value != 'z' is not supported yet.")
|
||||
X, Y, Z = atoms.positions.T
|
||||
R = np.sqrt(X**2 + Y **2)
|
||||
T = np.arctan2(Y, X)
|
||||
i = np.where(R <= radius)[0]
|
||||
return atoms[i]
|
||||
if radius is None:
|
||||
raise ValueError("radius not set")
|
||||
|
||||
new_atoms = atoms.copy()
|
||||
|
||||
dims = {"x": 0, "y": 1, "z": 2}
|
||||
if axis in dims:
|
||||
axis = dims[axis]
|
||||
else:
|
||||
raise ValueError("axis not valid, must be 'x','y', or 'z'")
|
||||
|
||||
del_list = []
|
||||
for index, position in enumerate(new_atoms.positions):
|
||||
# calculating the distance of the atom to the given axis
|
||||
r = 0
|
||||
for dim in range(3):
|
||||
if dim != axis:
|
||||
r = r + position[dim]**2
|
||||
r = np.sqrt(r)
|
||||
|
||||
if r > radius:
|
||||
del_list.append(index)
|
||||
|
||||
del_list.reverse()
|
||||
for index in del_list:
|
||||
del new_atoms[index]
|
||||
|
||||
return new_atoms
|
||||
|
||||
|
||||
def cut_cone(atoms, radius, z=0):
|
||||
|
|
@ -409,15 +429,11 @@ def cut_plane(atoms, x=None, y=None, z=None):
|
|||
|
||||
dim_values = np.array(dim_values)
|
||||
|
||||
X, Y, Z = atoms.positions.T
|
||||
i0 = np.where(X >= dim_values[0, 0])[0]
|
||||
i1 = np.where(X[i0] <= dim_values[0, 1])[0]
|
||||
i2 = np.where(Y[i0][i1] >= dim_values[1, 0])[0]
|
||||
i3 = np.where(Y[i0][i1][i2] <= dim_values[1, 1])[0]
|
||||
i4 = np.where(Z[i0][i1][i2][i3] >= dim_values[2, 0])[0]
|
||||
i5 = np.where(Z[i0][i1][i2][i3][i4] <= dim_values[2, 1])[0]
|
||||
indices = np.arange(len(atoms))[i0][i1][i2][i3][i4][i5]
|
||||
def constraint(coordinates):
|
||||
return np.all(np.logical_and(coordinates >= dim_values[:, 0],
|
||||
coordinates <= dim_values[:, 1]))
|
||||
|
||||
indices = np.where(list(map(constraint, atoms.positions)))[0]
|
||||
return atoms[indices]
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -1,5 +1,4 @@
|
|||
#!/usr/bin/env python
|
||||
# coding: utf-8
|
||||
#
|
||||
# Copyright © 2016-2020 - Rennes Physics Institute
|
||||
#
|
||||
|
|
@ -17,8 +16,8 @@
|
|||
# along with this msspec. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/msspec/version.py
|
||||
# Last modified: Wed, 26 Oct 2022 17:15:24 +0200
|
||||
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr> 1666797324 +0200
|
||||
# Last modified: Thu, 06 Oct 2022 18:19:16 +0200
|
||||
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr> 1665073156 +0200
|
||||
|
||||
|
||||
import os
|
||||
|
|
@ -27,29 +26,28 @@ from importlib.metadata import version
|
|||
import subprocess
|
||||
|
||||
# find the version number
|
||||
# 1- Try to read it from the git info
|
||||
# 2- If it fails, try to read it from the VERSION file
|
||||
# 3- If it fails, try to read it from the distribution file
|
||||
# 1- If it fails, try to read it from the distribution file
|
||||
# 2- Try to read it from the git info
|
||||
# 3- If it fails, try to read it from the VERSION file
|
||||
|
||||
PKGNAME = 'msspec'
|
||||
|
||||
thisfile_path = os.path.abspath(__file__)
|
||||
thisfile_dir = os.path.dirname(thisfile_path)
|
||||
|
||||
try:
|
||||
cmd = ["git describe|sed 's/-\([0-9]\+\)-.*/.dev\\1/g'"]
|
||||
result = subprocess.run(cmd, stdout=subprocess.PIPE, stderr=subprocess.DEVNULL,
|
||||
shell=True, cwd=thisfile_dir)
|
||||
__version__ = result.stdout.decode('utf-8').strip()
|
||||
if __version__ == "":
|
||||
raise
|
||||
__version__ = version(PKGNAME)
|
||||
except Exception as err:
|
||||
try:
|
||||
versionfile = os.path.join(thisfile_dir, "./VERSION")
|
||||
with open(versionfile, "r") as fd:
|
||||
__version__ = fd.readline().strip()
|
||||
p = subprocess.run(["git", "describe"], capture_output=True, text=True)
|
||||
if p.stdout not in ("", None):
|
||||
__version__ = p.stdout.strip()
|
||||
else:
|
||||
raise NameError("git describe failed!")
|
||||
except Exception as err:
|
||||
try:
|
||||
__version__ = version(PKGNAME)
|
||||
thisfile_path = os.path.abspath(__file__)
|
||||
thisfile_dir = os.path.dirname(thisfile_path)
|
||||
versionfile = os.path.join(thisfile_dir, "../VERSION")
|
||||
with open(versionfile, "r") as fd:
|
||||
__version__ = fd.readline().strip()
|
||||
except Exception as err:
|
||||
__version__ = "0.0.0"
|
||||
print("Unable to get the version number!")
|
||||
__version__ = "9.9.9"
|
||||
|
|
|
|||
|
|
@ -1,9 +1,9 @@
|
|||
PYTHON = python
|
||||
PYMAJ = 3
|
||||
PYMIN = 5
|
||||
PYMIN = 6
|
||||
|
||||
FC = gfortran
|
||||
F2PY = f2py --f77exec=$(FC) --f90exec=$(FC)
|
||||
F2PY = f2py3 --f77exec=$(FC) --f90exec=$(FC)
|
||||
|
||||
NO_VENV = 0
|
||||
DEBUG = 0
|
||||
|
|
@ -31,7 +31,7 @@ IFORT_FFLAGS_DBG =
|
|||
################################################################################
|
||||
# F2PY CONFIGURATION #
|
||||
################################################################################
|
||||
F2PYFLAGS = --opt=-O2 -llapack
|
||||
F2PYFLAGS = --opt=-O2
|
||||
F2PYFLAGS_DBG = --debug-capi --debug
|
||||
################################################################################
|
||||
|
||||
|
|
@ -41,7 +41,7 @@ F2PYFLAGS_DBG = --debug-capi --debug
|
|||
# /!\ DO NOT EDIT BELOW THAT LINE (unlesss you know what you're doing...) #
|
||||
# CORE CONFIGURATION #
|
||||
################################################################################
|
||||
VERSION:=$(shell git describe|sed 's/-\([0-9]\+\)-.*/.dev\1/g')
|
||||
VERSION:=$(shell git describe)
|
||||
VENV_PATH := $(INSTALL_PREFIX)/src/msspec_venv_$(VERSION)
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -2,7 +2,7 @@ ase
|
|||
h5py
|
||||
ipython
|
||||
lxml
|
||||
matplotlib
|
||||
matplotlib==3.4.3
|
||||
numpy
|
||||
Pint
|
||||
pandas
|
||||
|
|
|
|||
|
|
@ -1,3 +0,0 @@
|
|||
[build-system]
|
||||
requires = ["setuptools>=45", "setuptools_scm[toml]>=6.2"]
|
||||
build-backend = "setuptools.build_meta"
|
||||
|
|
@ -1,55 +0,0 @@
|
|||
[metadata]
|
||||
name = msspec
|
||||
version = attr: msspec.version.__version__
|
||||
author = Didier Sébilleau, Sylvain Tricot
|
||||
author_email = sylvain.tricot@univ-rennes1.fr
|
||||
url = https://msspec.cnrs.fr
|
||||
description = A multiple scattering package for sepectroscopies using electrons to probe materials
|
||||
long_description = MsSpec is a Fortran package to compute the
|
||||
cross-section of several spectroscopies involving one (or more)
|
||||
electron(s) as the probe. This package provides a python interface to
|
||||
control all the steps of the calculation.
|
||||
|
||||
Available spectroscopies:
|
||||
* Photoelectron diffraction
|
||||
* Auger electron diffraction
|
||||
* Low energy electron diffraction
|
||||
* X-Ray absorption spectroscopy
|
||||
* Auger Photoelectron coincidence spectroscopy
|
||||
* Computation of the spectral radius""",
|
||||
keywords = spectroscopy atom electron photon multiple scattering
|
||||
license = GPL
|
||||
classifiers =
|
||||
Development Status :: 3 - Alpha
|
||||
Environment :: Console
|
||||
Intended Audience :: Science/Research
|
||||
License :: OSI Approved :: GNU General Public License (GPL)
|
||||
Natural Language :: English
|
||||
Operating System :: Microsoft :: Windows :: Windows 10
|
||||
Operating System :: POSIX :: Linux
|
||||
Operating System :: MacOS :: MacOS X
|
||||
Programming Language :: Fortran
|
||||
Programming Language :: Python :: 3 :: Only
|
||||
Topic :: Scientific/Engineering :: Physics
|
||||
|
||||
[options]
|
||||
packages = find:
|
||||
zip_safe = False
|
||||
install_requires =
|
||||
setuptools_scm
|
||||
ase
|
||||
h5py
|
||||
ipython
|
||||
lxml
|
||||
matplotlib
|
||||
numpy
|
||||
Pint
|
||||
pandas
|
||||
pycairo
|
||||
scipy
|
||||
terminaltables
|
||||
|
||||
[options.package_data]
|
||||
msspec.phagen = fortran/*.so
|
||||
msspec.spec = fortran/*.so
|
||||
msspec = VERSION
|
||||
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Loading…
Reference in New Issue