Added python support for writing input file.
This commit is contained in:
parent
b1d47a718e
commit
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74
src/Makefile
74
src/Makefile
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@ -37,10 +37,6 @@ AUTHORS = Didier Sébilleau <didier.sebilleau@univ-rennes1.fr>, \
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# CORE CONFIGURATION #
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################################################################################
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SHELL = bash
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PYTHON_PKG_NAME = msspec_dfm
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VERSION = $(shell cd python && python -c 'from $(PYTHON_PKG_NAME) import __version__; print(__version__)')
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SRCDIR = fortran/DFM_library
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PYPKG = python/$(PYTHON_PKG_NAME)
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ifeq ($(DEBUG),0)
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FFLAGS =
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@ -48,13 +44,41 @@ else
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FFLAGS = -g -fbounds-check -fbacktrace -ffpe-trap=zero,overflow,underflow,invalid,denormal
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endif
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# Use f2py of the virtualenv if possible
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# Make sure to use binaries of the of the virtualenv
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ifdef VIRTUAL_ENV
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PYTHON = $(VIRTUAL_ENV)/bin/python
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F2PY = $(VIRTUAL_ENV)/bin/f2py
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PIP = $(VIRTUAL_ENV)/bin/pip
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else
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PYTHON = $(shell which python)
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F2PY = $(shell which f2py)
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PIP = $(shell which pip)
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endif
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F2PY += --f77exec=$(FC) --f90exec=$(FC)
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F2PYFLAGS = --f77exec=$(FC) --f90exec=$(FC)
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# Ensure FC exists
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ifeq (,$(shell which $(FC)))
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$(error Missing $(FC) compiler)
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endif
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# Ensure python exists
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ifeq (,$(shell which $(PYTHON)))
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$(error Missing Python executable)
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endif
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# Ensure pip is installed
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ifeq (,$(shell which $(PIP)))
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$(error pip was not found)
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endif
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PYTHON_PKG_NAME = msspec_dfm
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VERSION = $(shell cd python && $(PYTHON) -c 'from $(PYTHON_PKG_NAME) import __version__; print(__version__)')
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SRCDIR = fortran/DFM_library
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PYPKG = python/$(PYTHON_PKG_NAME)
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# Source files
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MANPAGE := man/eps.1
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@ -240,37 +264,44 @@ SRCS:=$(read_SRCS) $(io_SRCS) $(calc_DEPS) $(calc_SRCS) $(calc_TEST) $(calc_POST
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OBJS:=$(addprefix $(BUILDDIR)/,$(patsubst %.f90,%.o,$(SRCS)))
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.PHONY: all obj so pypkg install uninstall man clean help
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.PHONY: all obj so pypkg required_python_packages install uninstall man clean help
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all: so
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all: required_python_packages so
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obj: $(OBJS)
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so: python/$(PYTHON_PKG_NAME)/$(SO)
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pypkg: python/dist/$(PYTHON_PKG_NAME)-$(VERSION).tar.gz
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required_python_packages:
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@$(PIP) install numpy click-man
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python/VERSION:
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@cat $(VERSION) > $@
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install: python/dist/$(PYTHON_PKG_NAME)-$(VERSION).tar.gz
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@echo "Installing $^"
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@pip install $^
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@$(PIP) install $^
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python/dist/$(PYTHON_PKG_NAME)-$(VERSION).tar.gz: python/$(PYTHON_PKG_NAME)/$(SO)
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python/dist/$(PYTHON_PKG_NAME)-$(VERSION).tar.gz: man
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python/dist/$(PYTHON_PKG_NAME)-$(VERSION).tar.gz: python/MANIFEST.in python/setup.py python/pip.freeze $(shell find python/$(PYTHON_PKG_NAME) -name '*.py')
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@cd python && python setup.py sdist
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@cd python && $(PYTHON) setup.py sdist
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python/$(PYTHON_PKG_NAME)/$(SO): $(OBJS) $(SRCDIR)/../_dfm.f90
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@echo "Building $@ shared object..."
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@mkdir -p $(BUILDDIR)
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@$(F2PY) -I$(BUILDDIR) -m $(BUILDDIR).$(basename $(@F)) -c $(filter-out $(lastword $^), $^) $(SRCDIR)/../_dfm.f90 && mv $(BUILDDIR)/*.so $@
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@$(F2PY) $(F2PYFLAGS) -I$(BUILDDIR) -m $(BUILDDIR).$(basename $(@F)) -c $(filter-out $(lastword $^), $^) $(SRCDIR)/../_dfm.f90 && mv $(BUILDDIR)/*.so $@
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$(BUILDDIR)/%.o: %.f90
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@ -280,30 +311,25 @@ $(BUILDDIR)/%.o: %.f90
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man: python/man/inputfile.spec
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@cd python && python setup.py --command-packages=click_man.commands man_pages --target ./man/pages
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@cd python && $(PYTHON) setup.py --command-packages=click_man.commands man_pages --target ./man/pages
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@cd python/man/pages && cat ../inputfile.spec >> *-generate.1
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@cd python/man/pages && echo -e ".SH AUTHORS\n.PP\n$(AUTHORS)" | tee -a *.1 > /dev/null
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@cd python/man/pages && gzip -f *.1
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uninstall:
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@pip uninstall -y $(PYTHON_PKG_NAME)
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@$(PIP) uninstall -y $(PYTHON_PKG_NAME)
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clean:
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@rm -rf $(BUILDDIR)
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@rm -f python/$(PYTHON_PKG_NAME)/*.so
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@rm -rf python/dist
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@rm -rf python/*.egg-info
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@rm -f python/VERSION
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@rm -rf $(BUILDDIR)
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@rm -f python/$(PYTHON_PKG_NAME)/*.so
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@rm -rf python/dist
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@rm -rf python/*.egg-info
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@rm -f python/VERSION
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@rm -rf python/man/pages
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help:
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@echo "Type 'make' or 'make all' to build the executable and the Python shared library"
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@echo "Type 'make' or 'make all' to build."
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@echo "Type 'make install' to install the code."
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@echo "By default, this installation is located in $(PREFIX)."
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@echo "The installation prefix can be changed with the 'PREFIX' variable"
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@echo "It is also possible to add debugging symbols with the 'DEBUG' variable."
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@echo "For example, to install in another (writable) location with debugging options:"
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@echo " make DEBUG=1 && make install PREFIX=/opt"
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@ -110,8 +110,8 @@ SUBROUTINE EPSILON(MYINFILE, MYOUTDIR)
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CHARACTER (LEN = 100) :: INPDATA(999)
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CHARACTER (LEN = 100) :: LOGFILE(999)
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!
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CHARACTER (LEN = 100) :: MYINFILE
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CHARACTER (LEN = 100) :: MYOUTDIR
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CHARACTER (LEN = 100) :: MYINFILE
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CHARACTER (LEN = 80) :: MYOUTDIR
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!
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OUTDIR = MYOUTDIR
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CALL SYSTEM('mkdir -p '//TRIM(OUTDIR))
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@ -339,7 +339,7 @@ SUBROUTINE EPSILON(MYINFILE, MYOUTDIR)
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! Formats:
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!
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10 FORMAT(' ')
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15 FORMAT(I3)
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25 FORMAT(A50)
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! 15 FORMAT(I3)
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! 25 FORMAT(A50)
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!
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END SUBROUTINE
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@ -22,8 +22,11 @@
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import click
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import logging
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import os
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from msspec_dfm.input_file import InputFile
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from msspec_dfm.version import __version__
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from msspec_dfm.eps import epsilon
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from msspec_dfm import plotting
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@click.group(invoke_without_command=True, no_args_is_help=True)
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@click.option('--version', is_flag=True,
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@ -52,7 +55,9 @@ def generate(input_file):
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An input file with default parameters will be written to INPUT_FILE.
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"""
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logging.debug("Generating the input file \'{:s}\'...".format(input_file))
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print(input_file)
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input_data = InputFile(input_file)
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input_data.write()
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logging.info("Input file with default values generated in: {}".format(input_file))
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@main.command()
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@ -67,9 +72,10 @@ def compute(input_file, folder):
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See help of the 'generate' command for a full reference of the file
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format and all the options.
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"""
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logging.debug("Computing...")
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logging.info("Computing...")
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logging.debug(" Input file : \'{:s}\'".format(input_file))
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logging.debug(" Output folder: \'{:s}\'".format(folder))
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epsilon(input_file, folder)
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@main.command()
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@ -115,6 +121,44 @@ def plot(plot_type, folder, img, bounds, plot3d, contour, pdeh, levels, Ef, stri
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logging.debug("Plotting...")
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for key, value in locals().items():
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logging.debug(" {}: {}".format(key, value))
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# data = plotting.Data(os.path.join(folder, plot_type + ".dat"))
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# data.load(imag=img)
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# pw = plotting.PlotWindow3d(data)
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# pw.plot()
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# pw.show()
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# start by loading data
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df_file = os.path.join(folder, 'diel_func.dat')
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pd_file = os.path.join(folder, 'plas_disp.dat')
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eh_file = os.path.join(folder, 'elec_hole.dat')
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X, Y, ReZ, ImZ, pd, eh = plotting.load_data(df_file, pd_file, eh_file)
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vmin, vmax = bounds
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Z = ReZ
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if img:
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Z = ImZ
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fig = ax = None
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if not(plot3d):
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fig, ax = plotting.plot_2d(X, Y, Z, cmap=plotting.cmap, vmin=vmin, vmax=vmax, fig=fig, ax=ax)
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else:
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fig, ax = plotting.plot_3d(X, Y, Z, cmap=plotting.cmap, vmin=vmin, vmax=vmax, fig=fig, ax=ax, strides=strides)
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if contour:
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fig, ax = plotting.plot_contour(X, Y, ReZ, levels=levels, vmin=vmin, vmax=vmax,
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cmap=None, colors='black', fig=fig, ax=ax)
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if pdeh:
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fig, ax = plotting.plot_pdeh(pd, eh, Ef=Ef, fig=fig, ax=ax)
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plotting.entitle(fig, ax, img=img)
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plotting.plt.show()
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if __name__ == '__main__':
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main()
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@ -0,0 +1,492 @@
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#!/usr/bin/env python
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# coding: utf-8
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#
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# Copyright © 2022 - Rennes Physics Institute
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#
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# This file is part of MsSpec-DFM.
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#
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# MsSpec-DFM is free software: you can redistribute it and/or modify
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# it under the terms of the GNU General Public License as published by
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# the Free Software Foundation, either version 3 of the License, or
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# (at your option) any later version.
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# MsSpec-DFM is distributed in the hope that it will be useful,
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# but WITHOUT ANY WARRANTY; without even the implied warranty of
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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# GNU General Public License for more details.
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# You should have received a copy of the GNU General Public License
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# along with MsSpec-DFM. If not, see <http://www.gnu.org/licenses/>.
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#
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# Source file : src/python/msspec_dfm/version.py
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# Last modified: Fri, 25 Feb 2022 17:27:32 +0100
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# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr> 1645806435 +0100
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import os
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class InputFile:
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defaults = {
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# GENERAL PARAMETERS
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# (q, omega, r)
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'Q_MIN' : (0.010, '13.3f'),
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'Q_MAX' : (4.000, '13.3f'),
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'N_Q' : (1000, '10d'),
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'E_MIN' : (0.010, '13.3f'),
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'E_MAX' : (4.000, '13.3f'),
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'N_E' : (2000, '10d'),
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'R_MIN' : (0.010, '13.3f'),
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'R_MAX' : (4.000, '13.3f'),
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'N_R' : (2000, '>10d'),
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# Material's properties
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'RS' : (2.079, '13.3f'),
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'MSOM' : (1.000, '13.3f'),
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'MAT_TYP' : ('SCHRO', '>10s'),
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'EPS_B' : (1.000, '13.3f'),
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# External fields
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'T' : (1.00, '12.2f'),
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'E' : (0.000, '13.3f'),
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'H' : (0.000, '13.3f'),
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'FLD' : ('NO', '>10s'),
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# System's dimension
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'DIM' : ('3D', '>10s'),
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# Confinement
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'R0' : (0.000, '13.3f'),
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'L' : (0.000, '13.3f'),
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'OM0' : (0.00, '12.2f'),
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'CONFIN' : ('NO-CONF', '>10s'),
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# Multilayer structure
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'DL' : (0.000, '13.3f'),
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'D1' : (0.000, '13.3f'),
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'N_DEP' : (0.00, '12.2f'),
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'N_INV' : (0.00, '12.2f'),
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'H_TYPE' : ('NONE', '>10s'),
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'EPS_1' : (12.000, '13.3f'),
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'EPS_2' : (12.000, '13.3f'),
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# Units
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'UNIT' : ('SIU', '>10s'),
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'UNIK' : ('SI', '>10s'),
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# Screening
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'SC_TYPE' : ('NO', '>10s'),
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# Plasma type
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'PL_TYPE' : ('OCP', '>10s'),
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'ZION' : (1.000, '13.3f'),
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'ZION2' : (0.000, '13.3f'),
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# Calculation type
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'CAL_TYPE' : ('QUANTUM', '>10s'),
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# DIELECTRIC FUNCTION
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'ESTDY' : ('DYNAMIC', '>10s'),
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'EPS_T' : ('LONG', '>10s'),
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'D_FUNC' : ('NEV3', '>10s'),
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'I_T' : (0, '>10d'),
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'NEV_TYPE' : ('STA2', '>10s'),
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'MEM_TYPE' : ('COCO', '>10s'),
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'ALPHA' : (0.500, '13.3f'),
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'BETA' : (0.600, '13.3f'),
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# Analytical plasmon dispersion
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'PL_DISP' : ('RP2_MOD', '>10s'),
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# Local-field corrections
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'GSTDY' : ('STATIC', '>10s'),
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'GQ_TYPE' : ('ICUT', '>10s'),
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'IQ_TYPE' : ('IKP', '>10s'),
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'LANDAU' : ('NONE', '>10s'),
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'GQO_TYPE' : ('NONE', '>10s'),
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'G0_TYPE' : ('EC', '>10s'),
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'GI_TYPE' : ('EC', '>10s'),
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# Damping
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'DAMPING' : ('RELA', '>10s'),
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'LT_TYPE' : ('NONE', '>10s'),
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'RT_TYPE' : ('EX1', '>10s'),
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'DR_TYPE' : ('NONE', '>10s'),
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'DC_TYPE' : ('EXTE', '>10s'),
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'VI_TYPE' : ('NONE', '>10s'),
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'EE_TYPE' : ('NONE', '>10s'),
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'EP_TYPE' : ('NONE', '>10s'),
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'EI_TYPE' : ('NONE', '>10s'),
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'IP_TYPE' : ('NONE', '>10s'),
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'PD_TYPE' : ('NONE', '>10s'),
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'QD_TYPE' : ('LORE', '>10s'),
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'ZETA' : (1.250, '13.3f'),
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'D_VALUE_1': (0.500, '13.3f'),
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'POWER_1' : ('FEMTO', '>10s'),
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'EK' : (50.00, '12.2f'),
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'D_VALUE_2': (5.000, '13.3f'),
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'POWER_2' : ('FEMTO', '>10s'),
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'PCT' : (0.80, '12.2f'),
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# Electron-electron interaction
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'INT_POT' : ('COULO', '>10s'),
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'S' : (2.590, '13.3f'),
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'EPS' : (470.000, '13.3f'),
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'DELTA' : (1.500, '13.3f'),
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'RC' : (1.500, '13.3f'),
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'ALF' : (5.000, '13.3f'),
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'M' : (7, '10d'),
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'N' : (28, '10d'),
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'A1' : (1.000, '13.3f'),
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'A2' : (1.000, '13.3f'),
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'A3' : (1.000, '13.3f'),
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'A4' : (1.000, '13.3f'),
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# Electron-phonon interaction
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'EP_C' : (1500.000, '13.3f'),
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'DEBYE_T' : (1500.000, '13.3f'),
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'NA' : (12.000, '13.3f'),
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'MA' : (0.000, '13.3f'),
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'RA' : (0.000, '13.3f'),
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# Electron-impurity interaction
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'NI' : (0.000, '13.3f'),
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'EI_C' : (0.000, '13.3f'),
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# Classical fluid parameters
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'CF_TYPE' : ('SHS', '>10s'),
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'PF_TYPE' : ('HSM', '>10s'),
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'SL_TYPE' : ('HSP', '>10s'),
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# STRUCTURE FACTOR
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'SSTDY' : ('DYNAMIC', '>10s'),
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'SQ_TYPE' : ('PKA', '>10s'),
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'SQO_TYPE' : ('EPS', '>10s'),
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# PAIR CORRELATION FUNCTION
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'GR_TYPE' : ('SHA', '>10s'),
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'GR0_MODE' : ('KIMB', '>10s'),
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# PAIR DISTRIBUTION FUNCTION
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'RH_TYPE' : ('CEG', '>10s'),
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# SPECTRAL FUNCTION
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'SPF_TYPE' : ('NAIC', '>10s'),
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# ENERGY CALCULATIONS
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'EC_TYPE' : ('GGSB_G', '>10s'),
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'FXC_TYPE' : ('NO', '>10s'),
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'EXC_TYPE' : ('NO', '>10s'),
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'EX_TYPE' : ('HEG', '>10s'),
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'EK_TYPE' : ('HEG', '>10s'),
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# SPIN POLARIZATION
|
||||
'IMODE' : (1, '10d'),
|
||||
'XI' : (0.000, '13.3f'),
|
||||
# THERMODYNAMIC PROPERTIES
|
||||
'TH_PROP' : ('QUAN', '>10s'),
|
||||
'GP_TYPE' : ('IK0', '>10s'),
|
||||
# ELECTRON MEAN FREE PATH
|
||||
'EK_INI' : (150.00, '12.2f'),
|
||||
'EK_FIN' : (200.00, '12.2f'),
|
||||
# CALCULATIONS OF MOMENTS
|
||||
'N_M' : (1, '10d'),
|
||||
'M_TYPE' : ('SQO', '>10s'),
|
||||
# INCOMING ION BEAM
|
||||
'Z_BEAM' : (1.00, '12.2f'),
|
||||
'EK_BEAM' : (15000.00, '12.2f'),
|
||||
# OUTPUT CALCULATIONS/PRINTING
|
||||
'I_DF' : (1, '10d'),
|
||||
'I_PZ' : (0, '10d'),
|
||||
'I_SU' : (0, '10d'),
|
||||
'I_CD' : (0, '10d'),
|
||||
'I_PD' : (1, '10d'),
|
||||
'I_EH' : (1, '10d'),
|
||||
'I_E2' : (0, '10d'),
|
||||
'I_CK' : (0, '10d'),
|
||||
'I_CR' : (0, '10d'),
|
||||
'I_PK' : (0, '10d'),
|
||||
'I_LF' : (0, '10d'),
|
||||
'I_IQ' : (0, '10d'),
|
||||
'I_SF' : (0, '10d'),
|
||||
'I_PC' : (0, '10d'),
|
||||
'I_P2' : (0, '10d'),
|
||||
'I_VX' : (0, '10d'),
|
||||
'I_DC' : (0, '10d'),
|
||||
'I_MD' : (0, '10d'),
|
||||
'I_LD' : (0, '10d'),
|
||||
'I_DP' : (0, '10d'),
|
||||
'I_LT' : (0, '10d'),
|
||||
'I_BR' : (0, '10d'),
|
||||
'I_PE' : (0, '10d'),
|
||||
'I_QC' : (0, '10d'),
|
||||
'I_RL' : (0, '10d'),
|
||||
'I_KS' : (0, '10d'),
|
||||
'I_OQ' : (0, '10d'),
|
||||
'I_ME' : (0, '10d'),
|
||||
'I_MS' : (0, '10d'),
|
||||
'I_ML' : (0, '10d'),
|
||||
'I_MC' : (0, '10d'),
|
||||
'I_DE' : (0, '10d'),
|
||||
'I_ZE' : (0, '10d'),
|
||||
'I_SR' : (0, '10d'),
|
||||
'I_CW' : (0, '10d'),
|
||||
'I_CF' : (0, '10d'),
|
||||
'I_EM' : (0, '10d'),
|
||||
'I_MF' : (0, '10d'),
|
||||
'I_SP' : (0, '10d'),
|
||||
'I_SE' : (0, '10d'),
|
||||
'I_SB' : (0, '10d'),
|
||||
'I_ES' : (0, '10d'),
|
||||
'I_GR' : (0, '10d'),
|
||||
'I_FD' : (0, '10d'),
|
||||
'I_BE' : (0, '10d'),
|
||||
'I_MX' : (0, '10d'),
|
||||
'I_SC' : (0, '10d'),
|
||||
'I_DS' : (0, '10d'),
|
||||
'I_NV' : (0, '10d'),
|
||||
'I_MT' : (0, '10d'),
|
||||
'I_GP' : (0, '10d'),
|
||||
'I_PR' : (0, '10d'),
|
||||
'I_CO' : (0, '10d'),
|
||||
'I_CP' : (0, '10d'),
|
||||
'I_BM' : (0, '10d'),
|
||||
'I_SH' : (0, '10d'),
|
||||
'I_S0' : (0, '10d'),
|
||||
'I_S1' : (0, '10d'),
|
||||
'I_DT' : (0, '10d'),
|
||||
'I_PS' : (0, '10d'),
|
||||
'I_IE' : (0, '10d'),
|
||||
'I_EI' : (0, '10d'),
|
||||
'I_FH' : (0, '10d'),
|
||||
'I_EY' : (0, '10d'),
|
||||
'I_EF' : (1, '10d'),
|
||||
'I_KF' : (1, '10d'),
|
||||
'I_VF' : (1, '10d'),
|
||||
'I_TE' : (1, '10d'),
|
||||
'I_DL' : (1, '10d'),
|
||||
'I_TW' : (0, '10d'),
|
||||
'I_VT' : (0, '10d'),
|
||||
'I_TC' : (0, '10d'),
|
||||
'I_EG' : (0, '10d'),
|
||||
'I_EX' : (0, '10d'),
|
||||
'I_XC' : (0, '10d'),
|
||||
'I_EC' : (0, '10d'),
|
||||
'I_HF' : (0, '10d'),
|
||||
'I_EK' : (0, '10d'),
|
||||
'I_EP' : (0, '10d'),
|
||||
'I_VI' : (0, '10d'),
|
||||
'I_DI' : (0, '10d'),
|
||||
'I_FP' : (0, '10d'),
|
||||
'I_EL' : (0, '10d'),
|
||||
'I_PO' : (0, '10d'),
|
||||
'I_RF' : (0, '10d'),
|
||||
'I_VC' : (0, '10d'),
|
||||
'I_FN' : (0, '10d'),
|
||||
'I_WR' : (2, '10d'),
|
||||
'I_TI' : (0, '10d'),
|
||||
}
|
||||
|
||||
def __init__(self, filename):
|
||||
self.filename = filename
|
||||
|
||||
|
||||
def _stack(self, *keys, comments=""):
|
||||
params = []
|
||||
for key in keys:
|
||||
value, fmt = self.defaults[key]
|
||||
params.append((key, value, fmt))
|
||||
line = [' ',] * 49
|
||||
labels = []
|
||||
for i, (label, value, fmt) in enumerate(params):
|
||||
labels.append(label)
|
||||
fmts = ' ' * (10 * i) + '{{:{}}}'.format(fmt)
|
||||
line_ = fmts.format(value)
|
||||
for ichar, char in enumerate(line_):
|
||||
if char != ' ':
|
||||
line[ichar] = char
|
||||
|
||||
# add labels
|
||||
labels = list(','.join(labels))
|
||||
line += labels
|
||||
|
||||
# Pad with spaces if needed
|
||||
line += ' ' * max(78 - len(line), 0)
|
||||
|
||||
# Add stars
|
||||
line[1] = '*'
|
||||
line += '*'
|
||||
|
||||
# Add comments
|
||||
line += comments
|
||||
|
||||
# Add CR
|
||||
line += '\n'
|
||||
|
||||
return ''.join(line)
|
||||
|
||||
|
||||
def write(self, **kwargs):
|
||||
content = ""
|
||||
content += " ******************************************************************************\n"
|
||||
content += " * MsSpec DIELECTRIC FUNCTION MODULE *\n"
|
||||
content += " ******************************************************************************\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * GENERAL PARAMETERS : *\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * (q,omega,r) : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('Q_MIN', 'Q_MAX', 'N_Q', comments=" in units of k_F")
|
||||
content += self._stack('E_MIN', 'E_MAX', 'N_E', comments=" in units of E_F")
|
||||
content += self._stack('R_MIN', 'R_MAX', 'N_R', comments=" in units of 1/k_F")
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * Material's properties : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('RS', 'MSOM', 'MAT_TYP', 'EPS_B')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * External fields : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('T', 'E', 'H', 'FLD')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * System's dimension : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('DIM')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * Confinement : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('R0', 'L', 'OM0', 'CONFIN')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * Multilayer structure : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('DL', 'D1', 'N_DEP', 'N_INV', comments=" --- EPS_1 ---")
|
||||
content += self._stack('H_TYPE', 'EPS_1', 'EPS_2', comments=" EPS_2")
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------* --- EPS_1 ---\n"
|
||||
content += " * Units : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('UNIT', 'UNIK')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * Screening : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('SC_TYPE')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * Plasma type : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('PL_TYPE', 'ZION', 'ZION2')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * Calculation type : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('CAL_TYPE')
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * DIELECTRIC FUNCTION : *\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += self._stack('ESTDY', 'EPS_T', 'D_FUNC', 'I_T')
|
||||
content += self._stack('NEV_TYPE', 'MEM_TYPE', 'ALPHA', 'BETA')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * Analytical plasmon dispersion : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('PL_DISP')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * Local-field corrections *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('GSTDY', 'GQ_TYPE', 'IQ_TYPE')
|
||||
content += self._stack('LANDAU', 'GQO_TYPE', 'G0_TYPE', 'GI_TYPE')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * Damping : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('DAMPING', 'LT_TYPE', 'RT_TYPE')
|
||||
content += self._stack('DR_TYPE', 'DC_TYPE', 'VI_TYPE')
|
||||
content += self._stack('EE_TYPE', 'EP_TYPE', 'EI_TYPE')
|
||||
content += self._stack('IP_TYPE', 'PD_TYPE', 'QD_TYPE', 'ZETA')
|
||||
content += self._stack('D_VALUE_1', 'POWER_1', 'EK')
|
||||
content += self._stack('D_VALUE_2', 'POWER_2', 'PCT')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * Electron-electron interaction : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('INT_POT','S','EPS','DELTA')
|
||||
content += self._stack('RC','ALF','M','N')
|
||||
content += self._stack('A1','A2','A3','A4')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * Electron-phonon interaction : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('EP_C','DEBYE_T')
|
||||
content += self._stack('NA','MA','RA')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * Electron-impurity interaction : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('NI','EI_C')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += " * Classical fluid parameters : *\n"
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('CF_TYPE','PF_TYPE','SL_TYPE')
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * STRUCTURE FACTOR : *\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += self._stack('SSTDY','SQ_TYPE','SQO_TYPE')
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * PAIR CORRELATION FUNCTION : *\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += self._stack('GR_TYPE','GR0_MODE')
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * PAIR DISTRIBUTION FUNCTION : *\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += self._stack('RH_TYPE')
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * SPECTRAL FUNCTION : *\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += self._stack('SPF_TYPE')
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * ENERGY CALCULATIONS : *\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += self._stack('EC_TYPE','FXC_TYPE','EXC_TYPE')
|
||||
content += self._stack('EX_TYPE','EK_TYPE')
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * SPIN POLARIZATION : *\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += self._stack('IMODE','XI')
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * THERMODYNAMIC PROPERTIES : *\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += self._stack('TH_PROP','GP_TYPE')
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * ELECTRON MEAN FREE PATH : *\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += self._stack('EK_INI','EK_FIN')
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * CALCULATION OF MOMENTS : *\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += self._stack('N_M','M_TYPE')
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * INCOMING ION BEAM : *\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += self._stack('Z_BEAM', 'EK_BEAM')
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * OUTPUT CALCULATIONS/PRINTING : *\n"
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += self._stack('I_DF','I_PZ','I_SU','I_CD')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('I_PD','I_EH','I_E2','I_CK')
|
||||
content += self._stack('I_CR','I_PK')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('I_LF','I_IQ','I_SF','I_PC')
|
||||
content += self._stack('I_P2','I_VX','I_DC','I_MD')
|
||||
content += self._stack('I_LD','I_DP','I_LT','I_BR')
|
||||
content += self._stack('I_PE','I_QC','I_RL','I_KS')
|
||||
content += self._stack('I_OQ','I_ME','I_MS','I_ML')
|
||||
content += self._stack('I_MC','I_DE','I_ZE','I_SR')
|
||||
content += self._stack('I_CW','I_CF','I_EM','I_MF')
|
||||
content += self._stack('I_SP','I_SE','I_SB','I_ES')
|
||||
content += self._stack('I_GR','I_FD','I_BE','I_MX')
|
||||
content += self._stack('I_SC','I_DS','I_NV','I_MT')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('I_GP','I_PR','I_CO','I_CP')
|
||||
content += self._stack('I_BM','I_SH','I_S0','I_S1')
|
||||
content += self._stack('I_DT','I_PS','I_IE','I_EI')
|
||||
content += self._stack('I_FH','I_EY')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('I_EF','I_KF','I_VF','I_TE')
|
||||
content += self._stack('I_DL')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('I_TW','I_VT','I_TC')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('I_EG','I_EX','I_XC','I_EC')
|
||||
content += self._stack('I_HF','I_EK','I_EP')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('I_VI','I_DI')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('I_FP','I_EL','I_PO','I_RF')
|
||||
content += self._stack('I_VC')
|
||||
content += " *-------+---------+---------+---------+---------+----------------------------*\n"
|
||||
content += self._stack('I_FN','I_WR','I_TI')
|
||||
content += " *=======+=========+=========+=========+=========+============================*\n"
|
||||
content += " * INPUT FILES : *\n"
|
||||
content += " *----------------------------------------------------------------------------*\n"
|
||||
content += " * NAME UNIT TYPE *\n"
|
||||
content += " *=======+======================+======+=========+============================*\n"
|
||||
content += " * epsilon.dat 5 INPUT DATA FILE *\n"
|
||||
content += " *=======+======================+======+=========+============================*\n"
|
||||
content += " * OUTPUT FILES : *\n"
|
||||
content += " *----------------------------------------------------------------------------*\n"
|
||||
content += " * NAME UNIT TYPE *\n"
|
||||
content += " *=======+======================+======+=========+============================*\n"
|
||||
content += " * epsilon.lis 6 CHECK FILE *\n"
|
||||
content += " *=======+======================+======+=========+============================*\n"
|
||||
content += " * END OF THE DATA FILE *\n"
|
||||
content += " *============================================================================*\n"
|
||||
content += " ******************************************************************************\n"
|
||||
|
||||
os.makedirs(os.path.dirname(self.filename), exist_ok=True)
|
||||
with open(self.filename, 'w') as fd:
|
||||
fd.write(content)
|
||||
|
|
@ -0,0 +1,172 @@
|
|||
#!/usr/bin/env python
|
||||
#
|
||||
# Copyright © 2020-2020 - Rennes Institute of Physics.
|
||||
#
|
||||
# This file is part of plotdf.
|
||||
#
|
||||
# plotdf 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.
|
||||
|
||||
# plotdf 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 plotdf. If not, see <http://www.gnu.org/licenses/>.
|
||||
#
|
||||
# Source file : src/old_plotdf.py
|
||||
# Last modified: Tue, 27 Apr 2021 11:00:13 +0200
|
||||
# Committed by : Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>
|
||||
|
||||
import sys
|
||||
|
||||
try:
|
||||
from matplotlib import pyplot as plt
|
||||
from mpl_toolkits.mplot3d import Axes3D
|
||||
from matplotlib import cm
|
||||
from matplotlib.colorbar import Colorbar
|
||||
except ImportError:
|
||||
print('You need matplotlib to run this script!')
|
||||
exit(-1)
|
||||
|
||||
try:
|
||||
import numpy as np
|
||||
except ImportError:
|
||||
print('You need NumPy to run this script!')
|
||||
exit(-1)
|
||||
|
||||
try:
|
||||
import argparse
|
||||
except ImportError as err:
|
||||
print('Please, install the package \"{}\" to run that script.'.format(err.name))
|
||||
exit(-1)
|
||||
|
||||
try:
|
||||
import logging
|
||||
except ImportError as err:
|
||||
print('Please, install the package \"{}\" to run that script.'.format(err.name))
|
||||
exit(-1)
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
# Choose diverging colormap
|
||||
# (PiYG, PRGn, BrBG, PuOr, RdGy, RdBu, RdYlBu, RdYlGn, Spectral, coolwarm, bwr, seismic)
|
||||
|
||||
# custom cmap
|
||||
cmap = cm.bwr.from_list("custom_cmap", [
|
||||
(0.00, (.6, 0.8, 1.0)),
|
||||
(0.48, (0.2, 0.2, .8)),
|
||||
(0.50, (1, 1, 1)),
|
||||
(0.52, (1., 0., 0.)),
|
||||
(1.00, (1.0, 0.8, 0)),
|
||||
])
|
||||
|
||||
#cmap = cm.bwr
|
||||
|
||||
def load_data(df='diel_func.dat', pd='plas_disp.dat', eh='elec_hole.dat'):
|
||||
logging.info('loading data, please wait...')
|
||||
# load data
|
||||
logging.debug('loading {:s} file'.format(df))
|
||||
data = np.loadtxt(df)
|
||||
logging.debug('loading {:s} file'.format(pd))
|
||||
pd = np.loadtxt(pd)
|
||||
logging.debug('loading {:s} file'.format(eh))
|
||||
eh = np.loadtxt(eh)
|
||||
|
||||
# convert to grid
|
||||
logging.debug('Creating the grid')
|
||||
x = np.unique(data[:,0])
|
||||
y = np.unique(data[:,1])
|
||||
|
||||
X, Y = np.meshgrid(x, y)
|
||||
size = (len(x), len(y))
|
||||
ReZ = data[:,2].reshape(size).T
|
||||
ImZ = data[:,3].reshape(size).T
|
||||
|
||||
logging.debug('loading data done.')
|
||||
|
||||
return X, Y, ReZ, ImZ, pd, eh
|
||||
|
||||
def plot_2d(X, Y, Z, cmap, fig=None, ax=None, vmin=None, vmax=None):
|
||||
# plotting
|
||||
if fig is None:
|
||||
fig = plt.figure()
|
||||
if ax is None:
|
||||
ax = fig.add_subplot(111)
|
||||
|
||||
xmin, xmax, ymin, ymax = [np.min(X), np.max(X), np.min(Y), np.max(Y)]
|
||||
extent = [xmin, xmax, ymin, ymax]
|
||||
im = ax.imshow(Z, cmap=cmap, aspect='auto', origin='lower', vmin=vmin, vmax=vmax, extent=extent,
|
||||
interpolation='bilinear')
|
||||
ax.set_xlim(None, xmax)
|
||||
ax.set_ylim(None, ymax)
|
||||
|
||||
# colorbar
|
||||
cb_val = np.linspace(vmin, vmax, 9, endpoint=True)
|
||||
#cb_lbl = [f"{_:.1f}" for _ in cb_val]
|
||||
cb_lbl = ["{:.1f}".format(_) for _ in cb_val]
|
||||
cb_lbl[0] = "$\leq$ {:.1f}".format(cb_val[0])
|
||||
cb_lbl[-1] = "$\geq$ {:.1f}".format(cb_val[-1])
|
||||
cb = fig.colorbar(im, ax=ax, ticks=cb_val)
|
||||
cb.ax.set_yticklabels(cb_lbl)
|
||||
|
||||
return fig, ax
|
||||
|
||||
|
||||
def plot_contour(X, Y, Z, colors='black', cmap=None, fig=None, ax=None, levels=8,
|
||||
vmin=None, vmax=None):
|
||||
# plotting
|
||||
if fig is None:
|
||||
fig = plt.figure()
|
||||
if ax is None:
|
||||
ax = fig.add_subplot(111)
|
||||
|
||||
xmin, xmax, ymin, ymax = [np.min(X), np.max(X), np.min(Y), np.max(Y)]
|
||||
extent = [xmin, xmax, ymin, ymax]
|
||||
cset = ax.contour(X, Y, Z, zdir='z', levels=np.linspace(vmin,vmax,levels), offset=np.min(Z),
|
||||
colors=colors, cmap=cmap)
|
||||
ax.clabel(cset, cset.levels, inline=True, fontsize=10)
|
||||
|
||||
ax.set_xlim(None, xmax)
|
||||
ax.set_ylim(None, ymax)
|
||||
|
||||
return fig, ax
|
||||
|
||||
|
||||
# Plot the 3D surface
|
||||
def plot_3d(X, Y, Z, cmap=None, fig=None, ax=None, vmin=None, vmax=None, strides=64):
|
||||
# plotting
|
||||
if fig is None:
|
||||
fig = plt.figure()
|
||||
if ax is None:
|
||||
ax = fig.add_subplot(111, projection='3d')
|
||||
ax.plot_surface(X, Y, Z, vmin=vmin, vmax=vmax, rstride=strides, cstride=strides, alpha=1., cmap=cmap)
|
||||
|
||||
return fig, ax
|
||||
|
||||
|
||||
def plot_pdeh(pd, eh, Ef=1, color='black', fig=None, ax=None):
|
||||
# plotting
|
||||
if fig is None:
|
||||
fig = plt.figure()
|
||||
if ax is None:
|
||||
ax = fig.add_subplot(111)
|
||||
|
||||
ax.plot(pd[:,0], pd[:,1], color=color, linestyle="--", label="Plasmon energy")
|
||||
ax.plot(eh[:,0], eh[:,1]/Ef, color=color, linestyle=":", label=r"e-h pair continuum $\omega_+$")
|
||||
ax.plot(eh[:,0], np.abs(eh[:,2]/Ef), color=color, linestyle="-.", label=r"e-h pair continuum $\omega_-$")
|
||||
ax.legend()
|
||||
|
||||
return fig, ax
|
||||
|
||||
|
||||
def entitle(fig, ax, img=False):
|
||||
title = r"$\Im(\epsilon)$" if img else r"$\Re(\epsilon)$"
|
||||
ax.set_title(title)
|
||||
ax.set_xlabel(r"$q/k_F$")
|
||||
ax.set_ylabel(r"$E/E_F$")
|
||||
Loading…
Reference in New Issue