mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-07-15 23:51:05 +02:00
Moved documentation in share/doc
This commit is contained in:
parent
79c9651021
commit
e2e46d0714
12
.github/workflows/gh-pages.yml
vendored
12
.github/workflows/gh-pages.yml
vendored
@ -21,29 +21,29 @@ jobs:
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run: sudo apt-get install emacs26
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run: sudo apt-get install emacs26
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|
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- name: install htmlize
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- name: install htmlize
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run: git clone https://github.com/hniksic/emacs-htmlize && cp emacs-htmlize/htmlize.el docs/
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run: git clone https://github.com/hniksic/emacs-htmlize && cp emacs-htmlize/htmlize.el share/doc/qmckl/html/
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- name: make
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- name: make
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run: make -C src/ doc && ls -sh ./docs/
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run: make -C src/ doc && ls -sh ./share/doc/qmckl/html/
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- name: pwd
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- name: pwd
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run: pwd
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run: pwd
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- name: ls
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- name: ls
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run: ls -sh ./docs
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run: ls -sh ./share/doc/qmckl/html/
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# - name: Deploy
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# - name: Deploy
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# uses: peaceiris/actions-gh-pages@v3
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# uses: peaceiris/actions-gh-pages@v3
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# with:
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# with:
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# github_token: ${{ secrets.GITHUB_TOKEN }}
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# github_token: ${{ secrets.GITHUB_TOKEN }}
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# publish_dir: ./docs
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# publish_dir: ./share/doc/qmckl/html/
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- name: Deploy
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- name: Deploy
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uses: JamesIves/github-pages-deploy-action@4.1.0
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uses: JamesIves/github-pages-deploy-action@4.1.0
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with:
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with:
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branch: gh-pages
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branch: gh-pages
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folder: ./docs
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folder: ./share/doc/qmckl/html/
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# github_token: ${{ secrets.GITHUB_TOKEN }}
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# github_token: ${{ secrets.GITHUB_TOKEN }}
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# publish_dir: ./docs
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# publish_dir: ./share/doc/qmckl/html/
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3
.gitmodules
vendored
3
.gitmodules
vendored
@ -1,6 +1,3 @@
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[submodule "munit"]
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[submodule "munit"]
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path = munit
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path = munit
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url = https://github.com/nemequ/munit/
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url = https://github.com/nemequ/munit/
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[submodule "docs/org-html-themes"]
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path = docs/org-html-themes
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url = https://github.com/fniessen/org-html-themes.git
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50
Makefile
50
Makefile
@ -16,15 +16,19 @@ static_lib=$(QMCKL_ROOT)/lib/libqmckl.a
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qmckl_h=$(QMCKL_ROOT)/include/qmckl.h
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qmckl_h=$(QMCKL_ROOT)/include/qmckl.h
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qmckl_f=$(QMCKL_ROOT)/share/qmckl/fortran/qmckl_f.f90
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qmckl_f=$(QMCKL_ROOT)/share/qmckl/fortran/qmckl_f.f90
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docdir=$(prefix)/share/doc/qmckl
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libdir=$(prefix)/lib
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includedir=$(prefix)/include
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fortrandir=$(prefix)/share/qmckl/fortran
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export prefix shared_lib static_lib qmckl_h qmckl_f
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export prefix shared_lib static_lib qmckl_h qmckl_f
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all clean doc check install uninstall:
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all clean doc install uninstall check:
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$(MAKE) -C src $@
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$(MAKE) -C src $@
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dist: $(distdir).tar.gz
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dist: $(distdir).tar.gz
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$(distdir).tar.gz: $(distdir)
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$(distdir).tar.gz: $(distdir)
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tar chof - $(distdir) | gzip -9 -c > $@
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tar chof - $(distdir) | gzip -9 -c > $@
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rm -rf $(distdir)
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rm -rf $(distdir)
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@ -39,15 +43,15 @@ $(distdir): $(qmckl_h) $(qmckl_f) $(static_lib) $(shared_lib) src/Makefile.gener
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mkdir -p $(distdir)/share/doc/qmckl/html/
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mkdir -p $(distdir)/share/doc/qmckl/html/
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mkdir -p $(distdir)/share/doc/qmckl/text/
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mkdir -p $(distdir)/share/doc/qmckl/text/
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mkdir -p $(distdir)/man
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mkdir -p $(distdir)/man
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cp munit/munit.h munit/munit.c $(distdir)/munit/
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cp $(QMCKL_ROOT)/munit/munit.h munit/munit.c $(distdir)/munit/
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cp src/*.c src/*.h src/*.f90 $(distdir)/src/
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cp $(QMCKL_ROOT)/src/*.c src/*.h src/*.f90 $(distdir)/src/
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cp src/Makefile.generated $(distdir)/src/Makefile
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cp $(QMCKL_ROOT)/src/Makefile.generated $(distdir)/src/Makefile
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cp include/* $(distdir)/include
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cp $(qmckl_h) $(distdir)/include
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cp Makefile $(distdir)/
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cp $(QMCKL_ROOT)/Makefile $(distdir)/
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cp docs/*.html $(distdir)/share/doc/qmckl/html/
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cp $(QMCKL_ROOT)/share/doc/qmckl/html/*.html $(distdir)/share/doc/qmckl/html/
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cp docs/*.css $(distdir)/share/doc/qmckl/html/
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cp $(QMCKL_ROOT)/share/doc/qmckl/html/*.css $(distdir)/share/doc/qmckl/html/
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cp docs/*.txt $(distdir)/share/doc/qmckl/text/
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cp $(QMCKL_ROOT)/share/doc/qmckl/text/*.txt $(distdir)/share/doc/qmckl/text/
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cp share/qmckl/fortran/* $(distdir)/share/qmckl/fortran
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cp $(qmckl_f) $(distdir)/share/qmckl/fortran/
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mkdir -p $(distdir)/lib
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mkdir -p $(distdir)/lib
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@ -58,21 +62,27 @@ FORCE:
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distcheck: $(distdir).tar.gz
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distcheck: $(distdir).tar.gz
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gzip -cd $(distdir).tar.gz | tar xvf -
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gzip -cd $(distdir).tar.gz | tar xvf -
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cd $(distdir) && $(MAKE) all check
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cd $(distdir) && $(MAKE) all
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rm $(distdir)/lib/libqmckl.so
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cd $(distdir) && $(MAKE) check
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rm $(distdir)/include/qmckl.h
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cd $(distdir) && $(MAKE) prefix=$${PWD}/_inst install
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rm $(distdir)/share/qmckl/fortran/qmckl_f.f90
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cd $(distdir) && $(MAKE) prefix=$${PWD}/_inst uninstall
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rm $(distdir)/share/doc/qmckl/html/*.html
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@remaining="`find $${PWD}/$(distdir)/_inst -type f | wc -l`" ;\
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rm $(distdir)/share/doc/qmckl/html/*.css
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if test "$${remaining}" -ne 0; then \
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rm $(distdir)/share/doc/qmckl/text/*.txt
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echo "*** $${remaining} file(s) remaining in stage directory"; \
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exit 1; \
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fi
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cd $(distdir) && $(MAKE) clean
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cd $(distdir) && $(MAKE) clean
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rm -rf $(distdir)
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rm -rf $(distdir)
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@echo "*** Package $(distdir).tar.gz is ready for distribution."
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@echo "*** Package $(distdir).tar.gz is ready for distribution."
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$(qmckl_h) $(qmckl_f) $(static_lib) $(shared_lib) src/Makefile.generated:
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$(qmckl_h) $(qmckl_f) $(static_lib) $(shared_lib):
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$(MAKE) -C src $@
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$(MAKE) -C src $@
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src/Makefile.generated:
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$(MAKE) -C src Makefile.generated
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veryclean: FORCE clean
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|
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.PHONY: all clean dist doc install uninstall FORCE
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.PHONY: all veryclean clean dist doc install uninstall FORCE
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1
docs/.gitignore
vendored
1
docs/.gitignore
vendored
@ -1 +0,0 @@
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*.txt
|
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@ -1 +0,0 @@
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Subproject commit f7224a489462abc2c2174edbf7d4e82c0e276183
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@ -1,16 +0,0 @@
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# -*- mode: org; -*-
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#+HTML_LINK_HOME: index.html
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#+OPTIONS: H:4 num:t toc:t \n:nil @:t ::t |:t ^:t -:t f:t *:t <:t d:(HIDE)
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# SETUPFILE: ../docs/org-html-themes/org/theme-readtheorg.setup
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#+INFOJS_OPT: toc:t mouse:underline path:org-info.js
|
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#+HTML_HEAD: <link rel="stylesheet" title="Standard" href="qmckl.css" type="text/css" />
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|
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#+STARTUP: align fold nodlcheck hidestars oddeven lognotestate
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#+AUTHOR: TREX CoE
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#+LANGUAGE: en
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12
qmckl.pc
Normal file
12
qmckl.pc
Normal file
@ -0,0 +1,12 @@
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|||||||
|
prefix=/usr
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|
exec_prefix=${prefix}
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|
includedir=${exec_prefix}/include
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libdir=${exec_prefix}/lib
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|
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|
Name: QMCkl
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|
Description: Quantum Monte Carlo kernel library
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|
URL: https://github.com/trex-coe/qmckl
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|
Version: 1.0.0
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|
Cflags: -I${includedir}
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|
Libs: -L${libdir} -lqmckl
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|
Requires.private: blas
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0
share/doc/qmckl/html/.gitignore
vendored
Normal file
0
share/doc/qmckl/html/.gitignore
vendored
Normal file
0
share/doc/qmckl/text/.gitignore
vendored
Normal file
0
share/doc/qmckl/text/.gitignore
vendored
Normal file
20
src/Makefile
20
src/Makefile
@ -92,10 +92,13 @@ endif
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|||||||
# The Makefile.generated is the one that will be distributed with the library.
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# The Makefile.generated is the one that will be distributed with the library.
|
||||||
|
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||||||
|
|
||||||
.PHONY: clean shared static doc all check install uninstall syntax
|
.PHONY: clean shared static doc all check install uninstall
|
||||||
.SECONDARY: # Needed to keep the produced C and Fortran files
|
.SECONDARY: # Needed to keep the produced C and Fortran files
|
||||||
|
|
||||||
$(shared_lib) $(static_lib) install uninstall: $(qmckl_h) $(qmckl_f) Makefile.generated
|
$(shared_lib) $(static_lib): $(qmckl_h) $(qmckl_f) Makefile.generated
|
||||||
|
$(MAKE) -f Makefile.generated $@
|
||||||
|
|
||||||
|
install uninstall: Makefile.generated
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||||||
$(MAKE) -f Makefile.generated $@
|
$(MAKE) -f Makefile.generated $@
|
||||||
|
|
||||||
$(qmckl_f) $(qmckl_h): Makefile.generated
|
$(qmckl_f) $(qmckl_h): Makefile.generated
|
||||||
@ -108,8 +111,11 @@ all: shared static doc check
|
|||||||
check: $(static_lib)
|
check: $(static_lib)
|
||||||
$(MAKE) -f Makefile.generated check
|
$(MAKE) -f Makefile.generated check
|
||||||
|
|
||||||
syntax:
|
cppcheck:
|
||||||
cppcheck --addon=cert qmckl_*.c
|
cppcheck \
|
||||||
|
--addon=cert \
|
||||||
|
--enable=warning,style,performance,portability,information \
|
||||||
|
qmckl_*.c
|
||||||
|
|
||||||
doc: $(ORG_SOURCE_FILES)
|
doc: $(ORG_SOURCE_FILES)
|
||||||
$(QMCKL_ROOT)/tools/build_doc.sh
|
$(QMCKL_ROOT)/tools/build_doc.sh
|
||||||
@ -122,10 +128,10 @@ clean:
|
|||||||
Makefile.generated *.html *.txt
|
Makefile.generated *.html *.txt
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||||||
|
|
||||||
veryclean: clean FORCE
|
veryclean: clean FORCE
|
||||||
- $(RM) $(QMCKL_ROOT)/docs/*.html \
|
- $(RM) $(QMCKL_ROOT)/share/doc/qmckl/html/*.html \
|
||||||
$(QMCKL_ROOT)/docs/*.txt
|
$(QMCKL_ROOT)/share/doc/qmckl/text/*.txt
|
||||||
|
|
||||||
Makefile.generated: Makefile $(QMCKL_ROOT)/tools/create_makefile.sh $(ORG_SOURCE_FILES)
|
Makefile.generated: Makefile $(QMCKL_ROOT)/tools/create_makefile.sh $(ORG_SOURCE_FILES) ../tools/Building.org
|
||||||
$(QMCKL_ROOT)/tools/create_makefile.sh
|
$(QMCKL_ROOT)/tools/create_makefile.sh
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
#+TITLE: QMCkl source code documentation
|
#+TITLE: QMCkl source code documentation
|
||||||
#+PROPERTY: comments org
|
#+PROPERTY: comments org
|
||||||
#+SETUPFILE: ../docs/theme.setup
|
#+SETUPFILE: ../tools/theme.setup
|
||||||
|
|
||||||
------------------
|
------------------
|
||||||
|
|
||||||
@ -14,7 +14,7 @@
|
|||||||
#+begin_src sh :exports none
|
#+begin_src sh :exports none
|
||||||
grep TITLE $(cat table_of_contents) | tr ':' ' '
|
grep TITLE $(cat table_of_contents) | tr ':' ' '
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+RESULTS: toc
|
#+RESULTS: toc
|
||||||
| qmckl.org | #+TITLE | Header | files |
|
| qmckl.org | #+TITLE | Header | files |
|
||||||
| qmckl_error.org | #+TITLE | Error | handling |
|
| qmckl_error.org | #+TITLE | Error | handling |
|
||||||
@ -43,7 +43,7 @@ return '\n'.join(result)
|
|||||||
- [[./qmckl_distance.html][Distances]]
|
- [[./qmckl_distance.html][Distances]]
|
||||||
- [[./qmckl_ao.html][Atomic Orbitals]]
|
- [[./qmckl_ao.html][Atomic Orbitals]]
|
||||||
- [[./test_qmckl.html][Testing]]
|
- [[./test_qmckl.html][Testing]]
|
||||||
|
|
||||||
|
|
||||||
--------------------------------
|
--------------------------------
|
||||||
|
|
||||||
@ -65,4 +65,4 @@ return '\n'.join(result)
|
|||||||
[[https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg]] [[https://trex-coe.eu][TREX: Targeting Real Chemical Accuracy at the Exascale]] project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.
|
[[https://trex-coe.eu/sites/default/files/inline-images/euflag.jpg]] [[https://trex-coe.eu][TREX: Targeting Real Chemical Accuracy at the Exascale]] project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.
|
||||||
|
|
||||||
# -*- mode: org -*-
|
# -*- mode: org -*-
|
||||||
|
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
#+TITLE: Introduction
|
#+TITLE: Introduction
|
||||||
#+PROPERTY: comments org
|
#+PROPERTY: comments org
|
||||||
#+SETUPFILE: ../docs/theme.setup
|
#+SETUPFILE: ../tools/theme.setup
|
||||||
# -*- mode: org -*-
|
# -*- mode: org -*-
|
||||||
|
|
||||||
* Using QMCkl
|
* Using QMCkl
|
||||||
|
|||||||
258
src/qmckl_ao.org
258
src/qmckl_ao.org
@ -1,5 +1,5 @@
|
|||||||
#+TITLE: Atomic Orbitals
|
#+TITLE: Atomic Orbitals
|
||||||
#+SETUPFILE: ../docs/theme.setup
|
#+SETUPFILE: ../tools/theme.setup
|
||||||
#+INCLUDE: ../tools/lib.org
|
#+INCLUDE: ../tools/lib.org
|
||||||
|
|
||||||
The atomic basis set is defined as a list of shells. Each shell $s$ is
|
The atomic basis set is defined as a list of shells. Each shell $s$ is
|
||||||
@ -11,7 +11,7 @@ Gaussian ($p=2$):
|
|||||||
\[
|
\[
|
||||||
R_s(\mathbf{r}) = \mathcal{N}_s |\mathbf{r}-\mathbf{R}_A|^{n_s}
|
R_s(\mathbf{r}) = \mathcal{N}_s |\mathbf{r}-\mathbf{R}_A|^{n_s}
|
||||||
\sum_{k=1}^{N_{\text{prim}}} a_{ks}
|
\sum_{k=1}^{N_{\text{prim}}} a_{ks}
|
||||||
\exp \left( - \gamma_{ks} | \mathbf{r}-\mathbf{R}_A | ^p \right).
|
\exp \left( - \gamma_{ks} | \mathbf{r}-\mathbf{R}_A | ^p \right).
|
||||||
\]
|
\]
|
||||||
|
|
||||||
In the case of Gaussian functions, $n_s$ is always zero.
|
In the case of Gaussian functions, $n_s$ is always zero.
|
||||||
@ -26,7 +26,7 @@ Atomic orbitals (AOs) are defined as
|
|||||||
\[
|
\[
|
||||||
\chi_i (\mathbf{r}) = P_{\eta(i)}(\mathbf{r})\, R_{\theta(i)} (\mathbf{r})
|
\chi_i (\mathbf{r}) = P_{\eta(i)}(\mathbf{r})\, R_{\theta(i)} (\mathbf{r})
|
||||||
\]
|
\]
|
||||||
|
|
||||||
where $\theta(i)$ returns the shell on which the AO is expanded,
|
where $\theta(i)$ returns the shell on which the AO is expanded,
|
||||||
and $\eta(i)$ denotes which angular function is chosen.
|
and $\eta(i)$ denotes which angular function is chosen.
|
||||||
|
|
||||||
@ -34,7 +34,7 @@ In this section we describe the kernels used to compute the values,
|
|||||||
gradients and Laplacian of the atomic basis functions.
|
gradients and Laplacian of the atomic basis functions.
|
||||||
|
|
||||||
* Headers :noexport:
|
* Headers :noexport:
|
||||||
#+begin_src elisp :noexport :results none
|
#+begin_src elisp :noexport :results none
|
||||||
(org-babel-lob-ingest "../tools/lib.org")
|
(org-babel-lob-ingest "../tools/lib.org")
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
@ -74,7 +74,7 @@ MunitResult test_<<filename()>>() {
|
|||||||
* Context
|
* Context
|
||||||
|
|
||||||
The following arrays are stored in the context:
|
The following arrays are stored in the context:
|
||||||
|
|
||||||
| ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) |
|
| ~type~ | | Gaussian (~'G'~) or Slater (~'S'~) |
|
||||||
| ~shell_num~ | | Number of shells |
|
| ~shell_num~ | | Number of shells |
|
||||||
| ~prim_num~ | | Total number of primitives |
|
| ~prim_num~ | | Total number of primitives |
|
||||||
@ -150,9 +150,9 @@ typedef struct qmckl_ao_basis_struct {
|
|||||||
initialization function which has not bee called. It becomes equal
|
initialization function which has not bee called. It becomes equal
|
||||||
to zero after all initialization functions have been called. The
|
to zero after all initialization functions have been called. The
|
||||||
struct is then initialized and ~provided == true~.
|
struct is then initialized and ~provided == true~.
|
||||||
|
|
||||||
** Access functions
|
** Access functions
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval h_private_func) :exports none
|
#+begin_src c :comments org :tangle (eval h_private_func) :exports none
|
||||||
char qmckl_get_ao_basis_type (const qmckl_context context);
|
char qmckl_get_ao_basis_type (const qmckl_context context);
|
||||||
int64_t qmckl_get_ao_basis_shell_num (const qmckl_context context);
|
int64_t qmckl_get_ao_basis_shell_num (const qmckl_context context);
|
||||||
@ -179,7 +179,7 @@ if ( (ctx->ao_basis.uninitialized & mask) != 0) {
|
|||||||
return NULL;
|
return NULL;
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
char qmckl_get_ao_basis_type (const qmckl_context context) {
|
char qmckl_get_ao_basis_type (const qmckl_context context) {
|
||||||
|
|
||||||
@ -385,12 +385,12 @@ bool qmckl_ao_basis_provided(const qmckl_context context) {
|
|||||||
return ctx->ao_basis.provided;
|
return ctx->ao_basis.provided;
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
** Initialization functions
|
** Initialization functions
|
||||||
|
|
||||||
To set the basis set, all the following functions need to be
|
To set the basis set, all the following functions need to be
|
||||||
called. When
|
called. When
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval h_func)
|
#+begin_src c :comments org :tangle (eval h_func)
|
||||||
qmckl_exit_code qmckl_set_ao_basis_type (qmckl_context context, const char t);
|
qmckl_exit_code qmckl_set_ao_basis_type (qmckl_context context, const char t);
|
||||||
qmckl_exit_code qmckl_set_ao_basis_shell_num (qmckl_context context, const int64_t shell_num);
|
qmckl_exit_code qmckl_set_ao_basis_shell_num (qmckl_context context, const int64_t shell_num);
|
||||||
@ -415,12 +415,12 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
|||||||
|
|
||||||
#+NAME:post2
|
#+NAME:post2
|
||||||
#+begin_src c :exports none
|
#+begin_src c :exports none
|
||||||
ctx->ao_basis.uninitialized &= ~mask;
|
ctx->ao_basis.uninitialized &= ~mask;
|
||||||
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
|
ctx->ao_basis.provided = (ctx->ao_basis.uninitialized == 0);
|
||||||
|
|
||||||
return QMCKL_SUCCESS;
|
return QMCKL_SUCCESS;
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
qmckl_exit_code qmckl_set_ao_basis_type(qmckl_context context, const char t) {
|
qmckl_exit_code qmckl_set_ao_basis_type(qmckl_context context, const char t) {
|
||||||
@ -464,7 +464,7 @@ qmckl_exit_code qmckl_set_ao_basis_shell_num(qmckl_context context, const int64_
|
|||||||
|
|
||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
qmckl_exit_code qmckl_set_ao_basis_prim_num(qmckl_context context, const int64_t prim_num) {
|
qmckl_exit_code qmckl_set_ao_basis_prim_num(qmckl_context context, const int64_t prim_num) {
|
||||||
<<pre2>>
|
<<pre2>>
|
||||||
@ -490,7 +490,7 @@ qmckl_exit_code qmckl_set_ao_basis_prim_num(qmckl_context context, const int64_
|
|||||||
|
|
||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
qmckl_exit_code qmckl_set_ao_basis_shell_center(qmckl_context context, const int64_t* shell_center) {
|
qmckl_exit_code qmckl_set_ao_basis_shell_center(qmckl_context context, const int64_t* shell_center) {
|
||||||
<<pre2>>
|
<<pre2>>
|
||||||
@ -504,11 +504,11 @@ qmckl_exit_code qmckl_set_ao_basis_shell_center(qmckl_context context, const in
|
|||||||
"qmckl_set_ao_basis_shell_center",
|
"qmckl_set_ao_basis_shell_center",
|
||||||
"shell_num is not set");
|
"shell_num is not set");
|
||||||
}
|
}
|
||||||
|
|
||||||
if (ctx->ao_basis.shell_center != NULL) {
|
if (ctx->ao_basis.shell_center != NULL) {
|
||||||
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_center);
|
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_center);
|
||||||
if (rc != QMCKL_SUCCESS) {
|
if (rc != QMCKL_SUCCESS) {
|
||||||
return qmckl_failwith( context, rc,
|
return qmckl_failwith( context, rc,
|
||||||
"qmckl_set_ao_basis_shell_center",
|
"qmckl_set_ao_basis_shell_center",
|
||||||
NULL);
|
NULL);
|
||||||
}
|
}
|
||||||
@ -526,13 +526,13 @@ qmckl_exit_code qmckl_set_ao_basis_shell_center(qmckl_context context, const in
|
|||||||
}
|
}
|
||||||
|
|
||||||
memcpy(new_array, shell_center, mem_info.size);
|
memcpy(new_array, shell_center, mem_info.size);
|
||||||
|
|
||||||
ctx->ao_basis.shell_center = new_array;
|
ctx->ao_basis.shell_center = new_array;
|
||||||
|
|
||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom(qmckl_context context, const char* shell_ang_mom) {
|
qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom(qmckl_context context, const char* shell_ang_mom) {
|
||||||
<<pre2>>
|
<<pre2>>
|
||||||
|
|
||||||
@ -545,17 +545,17 @@ qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom(qmckl_context context, const c
|
|||||||
"qmckl_set_ao_basis_shell_ang_mom",
|
"qmckl_set_ao_basis_shell_ang_mom",
|
||||||
"shell_num is not set");
|
"shell_num is not set");
|
||||||
}
|
}
|
||||||
|
|
||||||
if (ctx->ao_basis.shell_ang_mom != NULL) {
|
if (ctx->ao_basis.shell_ang_mom != NULL) {
|
||||||
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_ang_mom);
|
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_ang_mom);
|
||||||
if (rc != QMCKL_SUCCESS) {
|
if (rc != QMCKL_SUCCESS) {
|
||||||
return qmckl_failwith( context, rc,
|
return qmckl_failwith( context, rc,
|
||||||
"qmckl_set_ao_basis_shell_ang_mom",
|
"qmckl_set_ao_basis_shell_ang_mom",
|
||||||
NULL);
|
NULL);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||||
mem_info.size = shell_num * sizeof(char);
|
mem_info.size = shell_num * sizeof(char);
|
||||||
char* new_array = (char*) qmckl_malloc(context, mem_info);
|
char* new_array = (char*) qmckl_malloc(context, mem_info);
|
||||||
@ -568,12 +568,12 @@ qmckl_exit_code qmckl_set_ao_basis_shell_ang_mom(qmckl_context context, const c
|
|||||||
}
|
}
|
||||||
|
|
||||||
memcpy(new_array, shell_ang_mom, mem_info.size);
|
memcpy(new_array, shell_ang_mom, mem_info.size);
|
||||||
|
|
||||||
ctx->ao_basis.shell_ang_mom = new_array;
|
ctx->ao_basis.shell_ang_mom = new_array;
|
||||||
|
|
||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
qmckl_exit_code qmckl_set_ao_basis_shell_prim_num(qmckl_context context, const int64_t* shell_prim_num) {
|
qmckl_exit_code qmckl_set_ao_basis_shell_prim_num(qmckl_context context, const int64_t* shell_prim_num) {
|
||||||
<<pre2>>
|
<<pre2>>
|
||||||
@ -587,17 +587,17 @@ qmckl_exit_code qmckl_set_ao_basis_shell_prim_num(qmckl_context context, const
|
|||||||
"qmckl_set_ao_basis_shell_prim_num",
|
"qmckl_set_ao_basis_shell_prim_num",
|
||||||
"shell_num is not set");
|
"shell_num is not set");
|
||||||
}
|
}
|
||||||
|
|
||||||
if (ctx->ao_basis.shell_prim_num != NULL) {
|
if (ctx->ao_basis.shell_prim_num != NULL) {
|
||||||
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_prim_num);
|
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_prim_num);
|
||||||
if (rc != QMCKL_SUCCESS) {
|
if (rc != QMCKL_SUCCESS) {
|
||||||
return qmckl_failwith( context, rc,
|
return qmckl_failwith( context, rc,
|
||||||
"qmckl_set_ao_basis_shell_prim_num",
|
"qmckl_set_ao_basis_shell_prim_num",
|
||||||
NULL);
|
NULL);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||||
mem_info.size = shell_num * sizeof(int64_t);
|
mem_info.size = shell_num * sizeof(int64_t);
|
||||||
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
|
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
|
||||||
@ -610,13 +610,13 @@ qmckl_exit_code qmckl_set_ao_basis_shell_prim_num(qmckl_context context, const
|
|||||||
}
|
}
|
||||||
|
|
||||||
memcpy(new_array, shell_prim_num, mem_info.size);
|
memcpy(new_array, shell_prim_num, mem_info.size);
|
||||||
|
|
||||||
ctx->ao_basis.shell_prim_num = new_array;
|
ctx->ao_basis.shell_prim_num = new_array;
|
||||||
|
|
||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
qmckl_exit_code qmckl_set_ao_basis_shell_prim_index(qmckl_context context, const int64_t* shell_prim_index) {
|
qmckl_exit_code qmckl_set_ao_basis_shell_prim_index(qmckl_context context, const int64_t* shell_prim_index) {
|
||||||
<<pre2>>
|
<<pre2>>
|
||||||
|
|
||||||
@ -629,16 +629,16 @@ qmckl_exit_code qmckl_set_ao_basis_shell_prim_index(qmckl_context context, cons
|
|||||||
"qmckl_set_ao_basis_shell_prim_index",
|
"qmckl_set_ao_basis_shell_prim_index",
|
||||||
"shell_num is not set");
|
"shell_num is not set");
|
||||||
}
|
}
|
||||||
|
|
||||||
if (ctx->ao_basis.shell_prim_index != NULL) {
|
if (ctx->ao_basis.shell_prim_index != NULL) {
|
||||||
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_prim_index);
|
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_prim_index);
|
||||||
if (rc != QMCKL_SUCCESS) {
|
if (rc != QMCKL_SUCCESS) {
|
||||||
return qmckl_failwith( context, rc,
|
return qmckl_failwith( context, rc,
|
||||||
"qmckl_set_ao_basis_shell_prim_index",
|
"qmckl_set_ao_basis_shell_prim_index",
|
||||||
NULL);
|
NULL);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||||
mem_info.size = shell_num * sizeof(int64_t);
|
mem_info.size = shell_num * sizeof(int64_t);
|
||||||
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
|
int64_t* new_array = (int64_t*) qmckl_malloc(context, mem_info);
|
||||||
@ -651,13 +651,13 @@ qmckl_exit_code qmckl_set_ao_basis_shell_prim_index(qmckl_context context, cons
|
|||||||
}
|
}
|
||||||
|
|
||||||
memcpy(new_array, shell_prim_index, mem_info.size);
|
memcpy(new_array, shell_prim_index, mem_info.size);
|
||||||
|
|
||||||
ctx->ao_basis.shell_prim_index = new_array;
|
ctx->ao_basis.shell_prim_index = new_array;
|
||||||
|
|
||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
qmckl_exit_code qmckl_set_ao_basis_shell_factor(qmckl_context context, const double* shell_factor) {
|
qmckl_exit_code qmckl_set_ao_basis_shell_factor(qmckl_context context, const double* shell_factor) {
|
||||||
<<pre2>>
|
<<pre2>>
|
||||||
|
|
||||||
@ -670,17 +670,17 @@ qmckl_exit_code qmckl_set_ao_basis_shell_factor(qmckl_context context, const do
|
|||||||
"qmckl_set_ao_basis_shell_factor",
|
"qmckl_set_ao_basis_shell_factor",
|
||||||
"shell_num is not set");
|
"shell_num is not set");
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|
||||||
if (ctx->ao_basis.shell_factor != NULL) {
|
if (ctx->ao_basis.shell_factor != NULL) {
|
||||||
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_factor);
|
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.shell_factor);
|
||||||
if (rc != QMCKL_SUCCESS) {
|
if (rc != QMCKL_SUCCESS) {
|
||||||
return qmckl_failwith( context, rc,
|
return qmckl_failwith( context, rc,
|
||||||
"qmckl_set_ao_basis_shell_factor",
|
"qmckl_set_ao_basis_shell_factor",
|
||||||
NULL);
|
NULL);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||||
mem_info.size = shell_num * sizeof(double);
|
mem_info.size = shell_num * sizeof(double);
|
||||||
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
||||||
@ -693,12 +693,12 @@ qmckl_exit_code qmckl_set_ao_basis_shell_factor(qmckl_context context, const do
|
|||||||
}
|
}
|
||||||
|
|
||||||
memcpy(new_array, shell_factor, mem_info.size);
|
memcpy(new_array, shell_factor, mem_info.size);
|
||||||
|
|
||||||
ctx->ao_basis.shell_factor = new_array;
|
ctx->ao_basis.shell_factor = new_array;
|
||||||
|
|
||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_exit_code qmckl_set_ao_basis_exponent(qmckl_context context, const double* exponent) {
|
qmckl_exit_code qmckl_set_ao_basis_exponent(qmckl_context context, const double* exponent) {
|
||||||
<<pre2>>
|
<<pre2>>
|
||||||
|
|
||||||
@ -711,16 +711,16 @@ qmckl_exit_code qmckl_set_ao_basis_exponent(qmckl_context context, const double
|
|||||||
"qmckl_set_ao_basis_exponent",
|
"qmckl_set_ao_basis_exponent",
|
||||||
"prim_num is not set");
|
"prim_num is not set");
|
||||||
}
|
}
|
||||||
|
|
||||||
if (ctx->ao_basis.exponent != NULL) {
|
if (ctx->ao_basis.exponent != NULL) {
|
||||||
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.exponent);
|
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.exponent);
|
||||||
if (rc != QMCKL_SUCCESS) {
|
if (rc != QMCKL_SUCCESS) {
|
||||||
return qmckl_failwith( context, rc,
|
return qmckl_failwith( context, rc,
|
||||||
"qmckl_set_ao_basis_exponent",
|
"qmckl_set_ao_basis_exponent",
|
||||||
NULL);
|
NULL);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||||
mem_info.size = prim_num * sizeof(double);
|
mem_info.size = prim_num * sizeof(double);
|
||||||
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
||||||
@ -733,12 +733,12 @@ qmckl_exit_code qmckl_set_ao_basis_exponent(qmckl_context context, const double
|
|||||||
}
|
}
|
||||||
|
|
||||||
memcpy(new_array, exponent, mem_info.size);
|
memcpy(new_array, exponent, mem_info.size);
|
||||||
|
|
||||||
ctx->ao_basis.exponent = new_array;
|
ctx->ao_basis.exponent = new_array;
|
||||||
|
|
||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_exit_code qmckl_set_ao_basis_coefficient(qmckl_context context, const double* coefficient) {
|
qmckl_exit_code qmckl_set_ao_basis_coefficient(qmckl_context context, const double* coefficient) {
|
||||||
<<pre2>>
|
<<pre2>>
|
||||||
|
|
||||||
@ -751,16 +751,16 @@ qmckl_exit_code qmckl_set_ao_basis_coefficient(qmckl_context context, const dou
|
|||||||
"qmckl_set_ao_basis_coefficient",
|
"qmckl_set_ao_basis_coefficient",
|
||||||
"prim_num is not set");
|
"prim_num is not set");
|
||||||
}
|
}
|
||||||
|
|
||||||
if (ctx->ao_basis.coefficient != NULL) {
|
if (ctx->ao_basis.coefficient != NULL) {
|
||||||
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.coefficient);
|
qmckl_exit_code rc = qmckl_free(context, ctx->ao_basis.coefficient);
|
||||||
if (rc != QMCKL_SUCCESS) {
|
if (rc != QMCKL_SUCCESS) {
|
||||||
return qmckl_failwith( context, rc,
|
return qmckl_failwith( context, rc,
|
||||||
"qmckl_set_ao_basis_coefficient",
|
"qmckl_set_ao_basis_coefficient",
|
||||||
NULL);
|
NULL);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||||
mem_info.size = prim_num * sizeof(double);
|
mem_info.size = prim_num * sizeof(double);
|
||||||
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
double* new_array = (double*) qmckl_malloc(context, mem_info);
|
||||||
@ -773,12 +773,12 @@ qmckl_exit_code qmckl_set_ao_basis_coefficient(qmckl_context context, const dou
|
|||||||
}
|
}
|
||||||
|
|
||||||
memcpy(new_array, coefficient, mem_info.size);
|
memcpy(new_array, coefficient, mem_info.size);
|
||||||
|
|
||||||
ctx->ao_basis.coefficient = new_array;
|
ctx->ao_basis.coefficient = new_array;
|
||||||
|
|
||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
|
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
** TODO Fortran interfaces
|
** TODO Fortran interfaces
|
||||||
@ -817,7 +817,7 @@ double coefficient [prim_num] =
|
|||||||
1.0, 1.0, 1.0, 1.0, 1.0, 0.006068, 0.045308, 0.202822,
|
1.0, 1.0, 1.0, 1.0, 1.0, 0.006068, 0.045308, 0.202822,
|
||||||
0.503903, 0.383421, 1.0, 1.0, 1.0, 1.0, 1.0 };
|
0.503903, 0.383421, 1.0, 1.0, 1.0, 1.0, 1.0 };
|
||||||
/* --- */
|
/* --- */
|
||||||
|
|
||||||
qmckl_exit_code rc;
|
qmckl_exit_code rc;
|
||||||
|
|
||||||
munit_assert(!qmckl_ao_basis_provided(context));
|
munit_assert(!qmckl_ao_basis_provided(context));
|
||||||
@ -875,11 +875,11 @@ munit_assert(qmckl_ao_basis_provided(context));
|
|||||||
:CRetType: qmckl_exit_code
|
:CRetType: qmckl_exit_code
|
||||||
:FRetType: qmckl_exit_code
|
:FRetType: qmckl_exit_code
|
||||||
:END:
|
:END:
|
||||||
|
|
||||||
The ~qmckl_ao_power~ function computes all the powers of the ~n~
|
The ~qmckl_ao_power~ function computes all the powers of the ~n~
|
||||||
input data up to the given maximum value given in input for each of
|
input data up to the given maximum value given in input for each of
|
||||||
the $n$ points:
|
the $n$ points:
|
||||||
|
|
||||||
\[ P_{ik} = X_i^k \]
|
\[ P_{ik} = X_i^k \]
|
||||||
|
|
||||||
#+NAME: qmckl_ao_power_args
|
#+NAME: qmckl_ao_power_args
|
||||||
@ -911,12 +911,12 @@ munit_assert(qmckl_ao_basis_provided(context));
|
|||||||
const double* X,
|
const double* X,
|
||||||
const int32_t* LMAX,
|
const int32_t* LMAX,
|
||||||
double* const P,
|
double* const P,
|
||||||
const int64_t ldp );
|
const int64_t ldp );
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
*** Source
|
*** Source
|
||||||
|
|
||||||
#+begin_src f90 :tangle (eval f)
|
#+begin_src f90 :tangle (eval f)
|
||||||
integer function qmckl_ao_power_f(context, n, X, LMAX, P, ldp) result(info)
|
integer function qmckl_ao_power_f(context, n, X, LMAX, P, ldp) result(info)
|
||||||
use qmckl
|
use qmckl
|
||||||
implicit none
|
implicit none
|
||||||
@ -955,12 +955,12 @@ integer function qmckl_ao_power_f(context, n, X, LMAX, P, ldp) result(info)
|
|||||||
do i=1,n
|
do i=1,n
|
||||||
P(1,i) = X(i)
|
P(1,i) = X(i)
|
||||||
do k=2,LMAX(i)
|
do k=2,LMAX(i)
|
||||||
P(k,i) = P(k-1,i) * X(i)
|
P(k,i) = P(k-1,i) * X(i)
|
||||||
end do
|
end do
|
||||||
end do
|
end do
|
||||||
|
|
||||||
end function qmckl_ao_power_f
|
end function qmckl_ao_power_f
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
*** C interface
|
*** C interface
|
||||||
#+CALL: generate_c_interface(table=qmckl_ao_power_args,rettyp=get_value("CRetType"),fname="qmckl_ao_power")
|
#+CALL: generate_c_interface(table=qmckl_ao_power_args,rettyp=get_value("CRetType"),fname="qmckl_ao_power")
|
||||||
@ -1015,15 +1015,15 @@ end function qmckl_ao_power_f
|
|||||||
|
|
||||||
*** Test
|
*** Test
|
||||||
|
|
||||||
#+begin_src f90 :tangle (eval f_test)
|
#+begin_src f90 :tangle (eval f_test)
|
||||||
integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
|
integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
|
||||||
use qmckl
|
use qmckl
|
||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer(qmckl_context), intent(in), value :: context
|
integer(qmckl_context), intent(in), value :: context
|
||||||
|
|
||||||
integer*8 :: n, LDP
|
integer*8 :: n, LDP
|
||||||
integer, allocatable :: LMAX(:)
|
integer, allocatable :: LMAX(:)
|
||||||
double precision, allocatable :: X(:), P(:,:)
|
double precision, allocatable :: X(:), P(:,:)
|
||||||
integer*8 :: i,j
|
integer*8 :: i,j
|
||||||
double precision :: epsilon
|
double precision :: epsilon
|
||||||
@ -1040,7 +1040,7 @@ integer(c_int32_t) function test_qmckl_ao_power(context) bind(C)
|
|||||||
LMAX(j) = 1 + int(mod(j, 5),4)
|
LMAX(j) = 1 + int(mod(j, 5),4)
|
||||||
end do
|
end do
|
||||||
|
|
||||||
test_qmckl_ao_power = qmckl_ao_power(context, n, X, LMAX, P, LDP)
|
test_qmckl_ao_power = qmckl_ao_power(context, n, X, LMAX, P, LDP)
|
||||||
if (test_qmckl_ao_power /= QMCKL_SUCCESS) return
|
if (test_qmckl_ao_power /= QMCKL_SUCCESS) return
|
||||||
|
|
||||||
test_qmckl_ao_power = QMCKL_FAILURE
|
test_qmckl_ao_power = QMCKL_FAILURE
|
||||||
@ -1073,29 +1073,29 @@ munit_assert_int(0, ==, test_qmckl_ao_power(context));
|
|||||||
:END:
|
:END:
|
||||||
|
|
||||||
A polynomial is centered on a nucleus $\mathbf{R}_i$
|
A polynomial is centered on a nucleus $\mathbf{R}_i$
|
||||||
|
|
||||||
\[
|
\[
|
||||||
P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c
|
P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c
|
||||||
\]
|
\]
|
||||||
|
|
||||||
The gradients with respect to electron coordinates are
|
The gradients with respect to electron coordinates are
|
||||||
|
|
||||||
\begin{eqnarray*}
|
\begin{eqnarray*}
|
||||||
\frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
|
\frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
|
||||||
= & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\
|
= & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\
|
||||||
\frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
|
\frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
|
||||||
= & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\
|
= & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\
|
||||||
\frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
|
\frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
|
||||||
= & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\
|
= & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\
|
||||||
\end{eqnarray*}
|
\end{eqnarray*}
|
||||||
|
|
||||||
and the Laplacian is
|
and the Laplacian is
|
||||||
|
|
||||||
\begin{eqnarray*}
|
\begin{eqnarray*}
|
||||||
\left( \frac{\partial }{\partial x^2} +
|
\left( \frac{\partial }{\partial x^2} +
|
||||||
\frac{\partial }{\partial y^2} +
|
\frac{\partial }{\partial y^2} +
|
||||||
\frac{\partial }{\partial z^2} \right) P_l
|
\frac{\partial }{\partial z^2} \right) P_l
|
||||||
\left(\mathbf{r},\mathbf{R}_i \right) & = &
|
\left(\mathbf{r},\mathbf{R}_i \right) & = &
|
||||||
a(a-1) (x-X_i)^{a-2} (y-Y_i)^b (z-Z_i)^c + \\
|
a(a-1) (x-X_i)^{a-2} (y-Y_i)^b (z-Z_i)^c + \\
|
||||||
&& b(b-1) (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c + \\
|
&& b(b-1) (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c + \\
|
||||||
&& c(c-1) (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1}.
|
&& c(c-1) (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1}.
|
||||||
@ -1115,7 +1115,7 @@ munit_assert_int(0, ==, test_qmckl_ao_power(context));
|
|||||||
| int64_t | ldl | in | Leading dimension of ~L~ |
|
| int64_t | ldl | in | Leading dimension of ~L~ |
|
||||||
| double | VGL[n][ldv] | out | Value, gradients and Laplacian of the polynomials |
|
| double | VGL[n][ldv] | out | Value, gradients and Laplacian of the polynomials |
|
||||||
| int64_t | ldv | in | Leading dimension of array ~VGL~ |
|
| int64_t | ldv | in | Leading dimension of array ~VGL~ |
|
||||||
|
|
||||||
*** Requirements
|
*** Requirements
|
||||||
|
|
||||||
- ~context~ is not ~QMCKL_NULL_CONTEXT~
|
- ~context~ is not ~QMCKL_NULL_CONTEXT~
|
||||||
@ -1150,7 +1150,7 @@ munit_assert_int(0, ==, test_qmckl_ao_power(context));
|
|||||||
int32_t* const L,
|
int32_t* const L,
|
||||||
const int64_t ldl,
|
const int64_t ldl,
|
||||||
double* const VGL,
|
double* const VGL,
|
||||||
const int64_t ldv );
|
const int64_t ldv );
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
*** Source
|
*** Source
|
||||||
@ -1212,9 +1212,9 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
|
|||||||
else if (lmax > 0) then
|
else if (lmax > 0) then
|
||||||
pows(-2:0,1:3) = 1.d0
|
pows(-2:0,1:3) = 1.d0
|
||||||
do i=1,lmax
|
do i=1,lmax
|
||||||
pows(i,1) = pows(i-1,1) * Y(1)
|
pows(i,1) = pows(i-1,1) * Y(1)
|
||||||
pows(i,2) = pows(i-1,2) * Y(2)
|
pows(i,2) = pows(i-1,2) * Y(2)
|
||||||
pows(i,3) = pows(i-1,3) * Y(3)
|
pows(i,3) = pows(i-1,3) * Y(3)
|
||||||
end do
|
end do
|
||||||
|
|
||||||
VGL(1:5,1:4) = 0.d0
|
VGL(1:5,1:4) = 0.d0
|
||||||
@ -1282,8 +1282,8 @@ integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL,
|
|||||||
info = QMCKL_SUCCESS
|
info = QMCKL_SUCCESS
|
||||||
|
|
||||||
end function qmckl_ao_polynomial_vgl_f
|
end function qmckl_ao_polynomial_vgl_f
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
*** C interface
|
*** C interface
|
||||||
|
|
||||||
#+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
#+CALL: generate_c_interface(table=qmckl_ao_polynomial_vgl_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||||
@ -1341,7 +1341,7 @@ end function qmckl_ao_polynomial_vgl_f
|
|||||||
end function qmckl_ao_polynomial_vgl
|
end function qmckl_ao_polynomial_vgl
|
||||||
end interface
|
end interface
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
*** Test
|
*** Test
|
||||||
|
|
||||||
#+begin_src f90 :tangle (eval f_test)
|
#+begin_src f90 :tangle (eval f_test)
|
||||||
@ -1419,13 +1419,13 @@ integer(c_int32_t) function test_qmckl_ao_polynomial_vgl(context) bind(C)
|
|||||||
test_qmckl_ao_polynomial_vgl = QMCKL_FAILURE
|
test_qmckl_ao_polynomial_vgl = QMCKL_FAILURE
|
||||||
w = 0.d0
|
w = 0.d0
|
||||||
if (L(1,j) > 1) then
|
if (L(1,j) > 1) then
|
||||||
w = w + L(1,j) * (L(1,j)-1) * Y(1)**(L(1,j)-2) * Y(2)**L(2,j) * Y(3)**L(3,j)
|
w = w + L(1,j) * (L(1,j)-1) * Y(1)**(L(1,j)-2) * Y(2)**L(2,j) * Y(3)**L(3,j)
|
||||||
end if
|
end if
|
||||||
if (L(2,j) > 1) then
|
if (L(2,j) > 1) then
|
||||||
w = w + L(2,j) * (L(2,j)-1) * Y(1)**L(1,j) * Y(2)**(L(2,j)-2) * Y(3)**L(3,j)
|
w = w + L(2,j) * (L(2,j)-1) * Y(1)**L(1,j) * Y(2)**(L(2,j)-2) * Y(3)**L(3,j)
|
||||||
end if
|
end if
|
||||||
if (L(3,j) > 1) then
|
if (L(3,j) > 1) then
|
||||||
w = w + L(3,j) * (L(3,j)-1) * Y(1)**L(1,j) * Y(2)**L(2,j) * Y(3)**(L(3,j)-2)
|
w = w + L(3,j) * (L(3,j)-1) * Y(1)**L(1,j) * Y(2)**L(2,j) * Y(3)**(L(3,j)-2)
|
||||||
end if
|
end if
|
||||||
if (dabs(1.d0 - VGL(5,j) / w) > epsilon ) return
|
if (dabs(1.d0 - VGL(5,j) / w) > epsilon ) return
|
||||||
end do
|
end do
|
||||||
@ -1440,14 +1440,14 @@ end function test_qmckl_ao_polynomial_vgl
|
|||||||
int test_qmckl_ao_polynomial_vgl(qmckl_context context);
|
int test_qmckl_ao_polynomial_vgl(qmckl_context context);
|
||||||
munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
|
munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
* Radial part
|
* Radial part
|
||||||
** Gaussian basis functions
|
** Gaussian basis functions
|
||||||
|
|
||||||
~qmckl_ao_gaussian_vgl~ computes the values, gradients and
|
~qmckl_ao_gaussian_vgl~ computes the values, gradients and
|
||||||
Laplacians at a given point of ~n~ Gaussian functions centered at
|
Laplacians at a given point of ~n~ Gaussian functions centered at
|
||||||
the same point:
|
the same point:
|
||||||
|
|
||||||
\[ v_i = \exp(-a_i |X-R|^2) \]
|
\[ v_i = \exp(-a_i |X-R|^2) \]
|
||||||
\[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \]
|
\[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \]
|
||||||
\[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \]
|
\[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \]
|
||||||
@ -1461,7 +1461,7 @@ munit_assert_int(0, ==, test_qmckl_ao_polynomial_vgl(context));
|
|||||||
| ~A(n)~ | input | Exponents of the Gaussians |
|
| ~A(n)~ | input | Exponents of the Gaussians |
|
||||||
| ~VGL(ldv,5)~ | output | Value, gradients and Laplacian of the Gaussians |
|
| ~VGL(ldv,5)~ | output | Value, gradients and Laplacian of the Gaussians |
|
||||||
| ~ldv~ | input | Leading dimension of array ~VGL~ |
|
| ~ldv~ | input | Leading dimension of array ~VGL~ |
|
||||||
|
|
||||||
Requirements
|
Requirements
|
||||||
|
|
||||||
- ~context~ is not 0
|
- ~context~ is not 0
|
||||||
@ -1483,7 +1483,7 @@ qmckl_ao_gaussian_vgl(const qmckl_context context,
|
|||||||
const double *VGL,
|
const double *VGL,
|
||||||
const int64_t ldv);
|
const int64_t ldv);
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+begin_src f90 :tangle (eval f)
|
#+begin_src f90 :tangle (eval f)
|
||||||
integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info)
|
integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info)
|
||||||
use qmckl
|
use qmckl
|
||||||
@ -1497,30 +1497,30 @@ integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(i
|
|||||||
|
|
||||||
integer*8 :: i,j
|
integer*8 :: i,j
|
||||||
real*8 :: Y(3), r2, t, u, v
|
real*8 :: Y(3), r2, t, u, v
|
||||||
|
|
||||||
info = QMCKL_SUCCESS
|
info = QMCKL_SUCCESS
|
||||||
|
|
||||||
if (context == QMCKL_NULL_CONTEXT) then
|
if (context == QMCKL_NULL_CONTEXT) then
|
||||||
info = QMCKL_INVALID_CONTEXT
|
info = QMCKL_INVALID_CONTEXT
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if (n <= 0) then
|
if (n <= 0) then
|
||||||
info = QMCKL_INVALID_ARG_4
|
info = QMCKL_INVALID_ARG_4
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if (ldv < n) then
|
if (ldv < n) then
|
||||||
info = QMCKL_INVALID_ARG_7
|
info = QMCKL_INVALID_ARG_7
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
|
|
||||||
|
|
||||||
do i=1,3
|
do i=1,3
|
||||||
Y(i) = X(i) - R(i)
|
Y(i) = X(i) - R(i)
|
||||||
end do
|
end do
|
||||||
r2 = Y(1)*Y(1) + Y(2)*Y(2) + Y(3)*Y(3)
|
r2 = Y(1)*Y(1) + Y(2)*Y(2) + Y(3)*Y(3)
|
||||||
|
|
||||||
do i=1,n
|
do i=1,n
|
||||||
VGL(i,1) = dexp(-A(i) * r2)
|
VGL(i,1) = dexp(-A(i) * r2)
|
||||||
end do
|
end do
|
||||||
@ -1545,7 +1545,7 @@ integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(i
|
|||||||
end do
|
end do
|
||||||
|
|
||||||
end function qmckl_ao_gaussian_vgl_f
|
end function qmckl_ao_gaussian_vgl_f
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+begin_src f90 :tangle (eval f) :exports none
|
#+begin_src f90 :tangle (eval f) :exports none
|
||||||
integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) &
|
integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) &
|
||||||
@ -1560,14 +1560,14 @@ integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv)
|
|||||||
integer (c_int64_t) , intent(in) , value :: ldv
|
integer (c_int64_t) , intent(in) , value :: ldv
|
||||||
|
|
||||||
integer, external :: qmckl_ao_gaussian_vgl_f
|
integer, external :: qmckl_ao_gaussian_vgl_f
|
||||||
info = qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv)
|
info = qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv)
|
||||||
end function qmckl_ao_gaussian_vgl
|
end function qmckl_ao_gaussian_vgl
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+begin_src f90 :tangle (eval fh_func) :exports none
|
#+begin_src f90 :tangle (eval fh_func) :exports none
|
||||||
interface
|
interface
|
||||||
integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) &
|
integer(c_int32_t) function qmckl_ao_gaussian_vgl(context, X, R, n, A, VGL, ldv) &
|
||||||
bind(C)
|
bind(C)
|
||||||
use, intrinsic :: iso_c_binding
|
use, intrinsic :: iso_c_binding
|
||||||
integer (c_int64_t) , intent(in) , value :: context
|
integer (c_int64_t) , intent(in) , value :: context
|
||||||
integer (c_int64_t) , intent(in) , value :: ldv
|
integer (c_int64_t) , intent(in) , value :: ldv
|
||||||
@ -1585,7 +1585,7 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
|
|||||||
implicit none
|
implicit none
|
||||||
|
|
||||||
integer(c_int64_t), intent(in), value :: context
|
integer(c_int64_t), intent(in), value :: context
|
||||||
|
|
||||||
integer*8 :: n, ldv, j, i
|
integer*8 :: n, ldv, j, i
|
||||||
double precision :: X(3), R(3), Y(3), r2
|
double precision :: X(3), R(3), Y(3), r2
|
||||||
double precision, allocatable :: VGL(:,:), A(:)
|
double precision, allocatable :: VGL(:,:), A(:)
|
||||||
@ -1618,22 +1618,22 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
|
|||||||
if (dabs(1.d0 - VGL(i,1) / (&
|
if (dabs(1.d0 - VGL(i,1) / (&
|
||||||
dexp(-A(i) * r2) &
|
dexp(-A(i) * r2) &
|
||||||
)) > epsilon ) return
|
)) > epsilon ) return
|
||||||
|
|
||||||
test_qmckl_ao_gaussian_vgl = -12
|
test_qmckl_ao_gaussian_vgl = -12
|
||||||
if (dabs(1.d0 - VGL(i,2) / (&
|
if (dabs(1.d0 - VGL(i,2) / (&
|
||||||
-2.d0 * A(i) * Y(1) * dexp(-A(i) * r2) &
|
-2.d0 * A(i) * Y(1) * dexp(-A(i) * r2) &
|
||||||
)) > epsilon ) return
|
)) > epsilon ) return
|
||||||
|
|
||||||
test_qmckl_ao_gaussian_vgl = -13
|
test_qmckl_ao_gaussian_vgl = -13
|
||||||
if (dabs(1.d0 - VGL(i,3) / (&
|
if (dabs(1.d0 - VGL(i,3) / (&
|
||||||
-2.d0 * A(i) * Y(2) * dexp(-A(i) * r2) &
|
-2.d0 * A(i) * Y(2) * dexp(-A(i) * r2) &
|
||||||
)) > epsilon ) return
|
)) > epsilon ) return
|
||||||
|
|
||||||
test_qmckl_ao_gaussian_vgl = -14
|
test_qmckl_ao_gaussian_vgl = -14
|
||||||
if (dabs(1.d0 - VGL(i,4) / (&
|
if (dabs(1.d0 - VGL(i,4) / (&
|
||||||
-2.d0 * A(i) * Y(3) * dexp(-A(i) * r2) &
|
-2.d0 * A(i) * Y(3) * dexp(-A(i) * r2) &
|
||||||
)) > epsilon ) return
|
)) > epsilon ) return
|
||||||
|
|
||||||
test_qmckl_ao_gaussian_vgl = -15
|
test_qmckl_ao_gaussian_vgl = -15
|
||||||
if (dabs(1.d0 - VGL(i,5) / (&
|
if (dabs(1.d0 - VGL(i,5) / (&
|
||||||
A(i) * (4.d0*r2*A(i) - 6.d0) * dexp(-A(i) * r2) &
|
A(i) * (4.d0*r2*A(i) - 6.d0) * dexp(-A(i) * r2) &
|
||||||
@ -1641,7 +1641,7 @@ integer(c_int32_t) function test_qmckl_ao_gaussian_vgl(context) bind(C)
|
|||||||
end do
|
end do
|
||||||
|
|
||||||
test_qmckl_ao_gaussian_vgl = 0
|
test_qmckl_ao_gaussian_vgl = 0
|
||||||
|
|
||||||
deallocate(VGL)
|
deallocate(VGL)
|
||||||
end function test_qmckl_ao_gaussian_vgl
|
end function test_qmckl_ao_gaussian_vgl
|
||||||
#+end_src
|
#+end_src
|
||||||
@ -1650,13 +1650,13 @@ end function test_qmckl_ao_gaussian_vgl
|
|||||||
int test_qmckl_ao_gaussian_vgl(qmckl_context context);
|
int test_qmckl_ao_gaussian_vgl(qmckl_context context);
|
||||||
munit_assert_int(0, ==, test_qmckl_ao_gaussian_vgl(context));
|
munit_assert_int(0, ==, test_qmckl_ao_gaussian_vgl(context));
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
** TODO Slater basis functions
|
** TODO Slater basis functions
|
||||||
|
|
||||||
** TODO Radial functions on a grid
|
** TODO Radial functions on a grid
|
||||||
* Combining radial and polynomial parts
|
* Combining radial and polynomial parts
|
||||||
* End of files :noexport:
|
* End of files :noexport:
|
||||||
|
|
||||||
#+begin_src c :tangle (eval h_private_type)
|
#+begin_src c :tangle (eval h_private_type)
|
||||||
#endif
|
#endif
|
||||||
#+end_src
|
#+end_src
|
||||||
@ -1668,35 +1668,35 @@ munit_assert_int(0, ==, test_qmckl_ao_gaussian_vgl(context));
|
|||||||
return MUNIT_OK;
|
return MUNIT_OK;
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
**✸ Compute file names
|
**✸ Compute file names
|
||||||
#+begin_src emacs-lisp
|
#+begin_src emacs-lisp
|
||||||
; The following is required to compute the file names
|
; The following is required to compute the file names
|
||||||
|
|
||||||
(setq pwd (file-name-directory buffer-file-name))
|
(setq pwd (file-name-directory buffer-file-name))
|
||||||
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
||||||
(setq f (concat pwd name "_f.f90"))
|
(setq f (concat pwd name "_f.f90"))
|
||||||
(setq fh (concat pwd name "_fh.f90"))
|
(setq fh (concat pwd name "_fh.f90"))
|
||||||
(setq c (concat pwd name ".c"))
|
(setq c (concat pwd name ".c"))
|
||||||
(setq h (concat name ".h"))
|
(setq h (concat name ".h"))
|
||||||
(setq h_private (concat name "_private.h"))
|
(setq h_private (concat name "_private.h"))
|
||||||
(setq c_test (concat pwd "test_" name ".c"))
|
(setq c_test (concat pwd "test_" name ".c"))
|
||||||
(setq f_test (concat pwd "test_" name "_f.f90"))
|
(setq f_test (concat pwd "test_" name "_f.f90"))
|
||||||
|
|
||||||
; Minted
|
; Minted
|
||||||
(require 'ox-latex)
|
(require 'ox-latex)
|
||||||
(setq org-latex-listings 'minted)
|
(setq org-latex-listings 'minted)
|
||||||
(add-to-list 'org-latex-packages-alist '("" "listings"))
|
(add-to-list 'org-latex-packages-alist '("" "listings"))
|
||||||
(add-to-list 'org-latex-packages-alist '("" "color"))
|
(add-to-list 'org-latex-packages-alist '("" "color"))
|
||||||
|
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+RESULTS:
|
#+RESULTS:
|
||||||
| | color |
|
| | color |
|
||||||
| | listings |
|
| | listings |
|
||||||
|
|
||||||
|
|
||||||
# -*- mode: org -*-
|
# -*- mode: org -*-
|
||||||
# vim: syntax=c
|
# vim: syntax=c
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
#+TITLE: Context
|
#+TITLE: Context
|
||||||
#+SETUPFILE: ../docs/theme.setup
|
#+SETUPFILE: ../tools/theme.setup
|
||||||
#+INCLUDE: ../tools/lib.org
|
#+INCLUDE: ../tools/lib.org
|
||||||
|
|
||||||
* Headers :noexport:
|
* Headers :noexport:
|
||||||
|
|
||||||
@ -24,7 +24,7 @@ MunitResult test_<<filename()>>() {
|
|||||||
#include "qmckl_ao_private_type.h"
|
#include "qmckl_ao_private_type.h"
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+begin_src c :tangle (eval c)
|
#+begin_src c :tangle (eval c)
|
||||||
#include <stdint.h>
|
#include <stdint.h>
|
||||||
#include <assert.h>
|
#include <assert.h>
|
||||||
#include <math.h>
|
#include <math.h>
|
||||||
@ -63,7 +63,7 @@ typedef int64_t qmckl_context ;
|
|||||||
integer , parameter :: qmckl_context = c_int64_t
|
integer , parameter :: qmckl_context = c_int64_t
|
||||||
integer*8, parameter :: QMCKL_NULL_CONTEXT = 0
|
integer*8, parameter :: QMCKL_NULL_CONTEXT = 0
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
An immutable context would have required to implement a garbage
|
An immutable context would have required to implement a garbage
|
||||||
collector. To keep the library simple, we have chosen to implement
|
collector. To keep the library simple, we have chosen to implement
|
||||||
the context as a mutable data structure, so it has to be handled
|
the context as a mutable data structure, so it has to be handled
|
||||||
@ -73,7 +73,7 @@ typedef int64_t qmckl_context ;
|
|||||||
and ~ctx~ is a ~qmckl_context_struct*~ pointer.
|
and ~ctx~ is a ~qmckl_context_struct*~ pointer.
|
||||||
|
|
||||||
** Data structure
|
** Data structure
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval h_private_type) :noweb yes :exports none
|
#+begin_src c :comments org :tangle (eval h_private_type) :noweb yes :exports none
|
||||||
typedef struct qmckl_context_struct {
|
typedef struct qmckl_context_struct {
|
||||||
/* -- State of the library -- */
|
/* -- State of the library -- */
|
||||||
@ -113,11 +113,11 @@ typedef struct qmckl_context_struct {
|
|||||||
The context keeps a ``date'' that allows to check which data needs
|
The context keeps a ``date'' that allows to check which data needs
|
||||||
to be recomputed. The date is incremented when the electron
|
to be recomputed. The date is incremented when the electron
|
||||||
coordinates are updated.
|
coordinates are updated.
|
||||||
|
|
||||||
When a new element is added to the context, the functions
|
When a new element is added to the context, the functions
|
||||||
[[Creation][qmckl_context_create]], [[Destroy][qmckl_context_destroy]] and [[Copy][qmckl_context_copy]]
|
[[Creation][qmckl_context_create]], [[Destroy][qmckl_context_destroy]] and [[Copy][qmckl_context_copy]]
|
||||||
should be updated inorder to make deep copies.
|
should be updated inorder to make deep copies.
|
||||||
|
|
||||||
|
|
||||||
A tag is used internally to check if the memory domain pointed
|
A tag is used internally to check if the memory domain pointed
|
||||||
by a pointer is a valid context. This allows to check that even if
|
by a pointer is a valid context. This allows to check that even if
|
||||||
@ -155,7 +155,7 @@ qmckl_context qmckl_context_check(const qmckl_context context) {
|
|||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
** Creation
|
** Creation
|
||||||
|
|
||||||
To create a new context, ~qmckl_context_create()~ should be used.
|
To create a new context, ~qmckl_context_create()~ should be used.
|
||||||
- Upon success, it returns a pointer to a new context with the ~qmckl_context~ type
|
- Upon success, it returns a pointer to a new context with the ~qmckl_context~ type
|
||||||
- It returns ~QMCKL_NULL_CONTEXT~ upon failure to allocate the internal data structure
|
- It returns ~QMCKL_NULL_CONTEXT~ upon failure to allocate the internal data structure
|
||||||
@ -185,17 +185,17 @@ qmckl_context qmckl_context_create() {
|
|||||||
{
|
{
|
||||||
pthread_mutexattr_t attr;
|
pthread_mutexattr_t attr;
|
||||||
int rc;
|
int rc;
|
||||||
|
|
||||||
rc = pthread_mutexattr_init(&attr);
|
rc = pthread_mutexattr_init(&attr);
|
||||||
assert (rc == 0);
|
assert (rc == 0);
|
||||||
|
|
||||||
(void) pthread_mutexattr_settype(&attr, PTHREAD_MUTEX_RECURSIVE);
|
(void) pthread_mutexattr_settype(&attr, PTHREAD_MUTEX_RECURSIVE);
|
||||||
|
|
||||||
rc = pthread_mutex_init ( &(ctx->mutex), &attr);
|
rc = pthread_mutex_init ( &(ctx->mutex), &attr);
|
||||||
assert (rc == 0);
|
assert (rc == 0);
|
||||||
|
|
||||||
(void) pthread_mutexattr_destroy(&attr);
|
(void) pthread_mutexattr_destroy(&attr);
|
||||||
}
|
}
|
||||||
|
|
||||||
/* Initialize data */
|
/* Initialize data */
|
||||||
ctx->tag = VALID_TAG;
|
ctx->tag = VALID_TAG;
|
||||||
@ -215,15 +215,15 @@ qmckl_context qmckl_context_create() {
|
|||||||
qmckl_memory_info_struct * new_array = calloc(size, sizeof(qmckl_memory_info_struct));
|
qmckl_memory_info_struct * new_array = calloc(size, sizeof(qmckl_memory_info_struct));
|
||||||
if (new_array == NULL) {
|
if (new_array == NULL) {
|
||||||
free(ctx);
|
free(ctx);
|
||||||
return QMCKL_NULL_CONTEXT;
|
return QMCKL_NULL_CONTEXT;
|
||||||
}
|
}
|
||||||
memset( &(new_array[0]), 0, size * sizeof(qmckl_memory_info_struct) );
|
memset( &(new_array[0]), 0, size * sizeof(qmckl_memory_info_struct) );
|
||||||
|
|
||||||
ctx->memory.element = new_array;
|
ctx->memory.element = new_array;
|
||||||
ctx->memory.array_size = size;
|
ctx->memory.array_size = size;
|
||||||
ctx->memory.n_allocated = (size_t) 0;
|
ctx->memory.n_allocated = (size_t) 0;
|
||||||
}
|
}
|
||||||
|
|
||||||
return (qmckl_context) ctx;
|
return (qmckl_context) ctx;
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
@ -304,7 +304,7 @@ void qmckl_unlock(const qmckl_context context) {
|
|||||||
qmckl_context qmckl_context_copy(const qmckl_context context);
|
qmckl_context qmckl_context_copy(const qmckl_context context);
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
|
||||||
# Source
|
# Source
|
||||||
#+begin_src c :tangle (eval c)
|
#+begin_src c :tangle (eval c)
|
||||||
qmckl_context qmckl_context_copy(const qmckl_context context) {
|
qmckl_context qmckl_context_copy(const qmckl_context context) {
|
||||||
@ -318,24 +318,24 @@ qmckl_context qmckl_context_copy(const qmckl_context context) {
|
|||||||
/*
|
/*
|
||||||
qmckl_lock(context);
|
qmckl_lock(context);
|
||||||
{
|
{
|
||||||
|
|
||||||
const qmckl_context_struct* const old_ctx =
|
const qmckl_context_struct* const old_ctx =
|
||||||
(qmckl_context_struct* const) checked_context;
|
(qmckl_context_struct* const) checked_context;
|
||||||
|
|
||||||
qmckl_context_struct* const new_ctx =
|
qmckl_context_struct* const new_ctx =
|
||||||
(qmckl_context_struct* const) malloc (context, sizeof(qmckl_context_struct));
|
(qmckl_context_struct* const) malloc (context, sizeof(qmckl_context_struct));
|
||||||
|
|
||||||
if (new_ctx == NULL) {
|
if (new_ctx == NULL) {
|
||||||
qmckl_unlock(context);
|
qmckl_unlock(context);
|
||||||
return QMCKL_NULL_CONTEXT;
|
return QMCKL_NULL_CONTEXT;
|
||||||
}
|
}
|
||||||
|
|
||||||
* Copy the old context on the new one *
|
* Copy the old context on the new one *
|
||||||
* TODO Deep copies should be done here *
|
* TODO Deep copies should be done here *
|
||||||
memcpy(new_ctx, old_ctx, sizeof(qmckl_context_struct));
|
memcpy(new_ctx, old_ctx, sizeof(qmckl_context_struct));
|
||||||
|
|
||||||
qmckl_unlock( (qmckl_context) new_ctx );
|
qmckl_unlock( (qmckl_context) new_ctx );
|
||||||
|
|
||||||
return (qmckl_context) new_ctx;
|
return (qmckl_context) new_ctx;
|
||||||
}
|
}
|
||||||
qmckl_unlock(context);
|
qmckl_unlock(context);
|
||||||
@ -456,4 +456,4 @@ return MUNIT_OK;
|
|||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -1,11 +1,11 @@
|
|||||||
#+TITLE: Inter-particle distances
|
#+TITLE: Inter-particle distances
|
||||||
#+SETUPFILE: ../docs/theme.setup
|
#+SETUPFILE: ../tools/theme.setup
|
||||||
#+INCLUDE: ../tools/lib.org
|
#+INCLUDE: ../tools/lib.org
|
||||||
|
|
||||||
Functions for the computation of distances between particles.
|
Functions for the computation of distances between particles.
|
||||||
|
|
||||||
* Headers :noexport:
|
* Headers :noexport:
|
||||||
#+begin_src elisp :noexport :results none
|
#+begin_src elisp :noexport :results none
|
||||||
(org-babel-lob-ingest "../tools/lib.org")
|
(org-babel-lob-ingest "../tools/lib.org")
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
@ -56,11 +56,11 @@ MunitResult test_<<filename()>>() {
|
|||||||
- ~lda >= m~ if ~transa == 'T'~
|
- ~lda >= m~ if ~transa == 'T'~
|
||||||
- ~ldb >= 3~ if ~transb == 'N'~
|
- ~ldb >= 3~ if ~transb == 'N'~
|
||||||
- ~ldb >= n~ if ~transb == 'T'~
|
- ~ldb >= n~ if ~transb == 'T'~
|
||||||
- ~ldc >= m~
|
- ~ldc >= m~
|
||||||
- ~A~ is allocated with at least $3 \times m \times 8$ bytes
|
- ~A~ is allocated with at least $3 \times m \times 8$ bytes
|
||||||
- ~B~ is allocated with at least $3 \times n \times 8$ bytes
|
- ~B~ is allocated with at least $3 \times n \times 8$ bytes
|
||||||
- ~C~ is allocated with at least $m \times n \times 8$ bytes
|
- ~C~ is allocated with at least $m \times n \times 8$ bytes
|
||||||
|
|
||||||
*** C header
|
*** C header
|
||||||
|
|
||||||
#+CALL: generate_c_header(table=qmckl_distance_sq_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
#+CALL: generate_c_header(table=qmckl_distance_sq_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||||
@ -78,7 +78,7 @@ MunitResult test_<<filename()>>() {
|
|||||||
const double* B,
|
const double* B,
|
||||||
const int64_t ldb,
|
const int64_t ldb,
|
||||||
double* const C,
|
double* const C,
|
||||||
const int64_t ldc );
|
const int64_t ldc );
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
*** Source
|
*** Source
|
||||||
@ -137,7 +137,7 @@ integer function qmckl_distance_sq_f(context, transa, transb, m, n, &
|
|||||||
|
|
||||||
if (transab < 0) then
|
if (transab < 0) then
|
||||||
info = QMCKL_INVALID_ARG_1
|
info = QMCKL_INVALID_ARG_1
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if (iand(transab,1) == 0 .and. LDA < 3) then
|
if (iand(transab,1) == 0 .and. LDA < 3) then
|
||||||
@ -211,8 +211,8 @@ integer function qmckl_distance_sq_f(context, transa, transb, m, n, &
|
|||||||
|
|
||||||
end function qmckl_distance_sq_f
|
end function qmckl_distance_sq_f
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
*** Performance
|
*** Performance
|
||||||
|
|
||||||
This function might be more efficient when ~A~ and ~B~ are
|
This function might be more efficient when ~A~ and ~B~ are
|
||||||
transposed.
|
transposed.
|
||||||
@ -220,7 +220,7 @@ end function qmckl_distance_sq_f
|
|||||||
** C interface :noexport:
|
** C interface :noexport:
|
||||||
|
|
||||||
#+CALL: generate_c_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
|
#+CALL: generate_c_interface(table=qmckl_distance_sq_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
|
||||||
|
|
||||||
#+RESULTS:
|
#+RESULTS:
|
||||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||||
integer(c_int32_t) function qmckl_distance_sq &
|
integer(c_int32_t) function qmckl_distance_sq &
|
||||||
@ -287,7 +287,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
|
|||||||
double precision, allocatable :: A(:,:), B(:,:), C(:,:)
|
double precision, allocatable :: A(:,:), B(:,:), C(:,:)
|
||||||
integer*8 :: m, n, LDA, LDB, LDC
|
integer*8 :: m, n, LDA, LDB, LDC
|
||||||
double precision :: x
|
double precision :: x
|
||||||
integer*8 :: i,j
|
integer*8 :: i,j
|
||||||
|
|
||||||
m = 5
|
m = 5
|
||||||
n = 6
|
n = 6
|
||||||
@ -311,17 +311,17 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
|
|||||||
test_qmckl_distance_sq = &
|
test_qmckl_distance_sq = &
|
||||||
qmckl_distance_sq(context, 'X', 't', m, n, A, LDA, B, LDB, C, LDC)
|
qmckl_distance_sq(context, 'X', 't', m, n, A, LDA, B, LDB, C, LDC)
|
||||||
|
|
||||||
if (test_qmckl_distance_sq == 0) return
|
if (test_qmckl_distance_sq == 0) return
|
||||||
|
|
||||||
test_qmckl_distance_sq = &
|
test_qmckl_distance_sq = &
|
||||||
qmckl_distance_sq(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)
|
qmckl_distance_sq(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)
|
||||||
|
|
||||||
if (test_qmckl_distance_sq == 0) return
|
if (test_qmckl_distance_sq == 0) return
|
||||||
|
|
||||||
test_qmckl_distance_sq = &
|
test_qmckl_distance_sq = &
|
||||||
qmckl_distance_sq(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)
|
qmckl_distance_sq(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)
|
||||||
|
|
||||||
if (test_qmckl_distance_sq /= 0) return
|
if (test_qmckl_distance_sq /= 0) return
|
||||||
|
|
||||||
test_qmckl_distance_sq = -1
|
test_qmckl_distance_sq = -1
|
||||||
|
|
||||||
@ -337,7 +337,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
|
|||||||
test_qmckl_distance_sq = &
|
test_qmckl_distance_sq = &
|
||||||
qmckl_distance_sq(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC)
|
qmckl_distance_sq(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC)
|
||||||
|
|
||||||
if (test_qmckl_distance_sq /= 0) return
|
if (test_qmckl_distance_sq /= 0) return
|
||||||
|
|
||||||
test_qmckl_distance_sq = -1
|
test_qmckl_distance_sq = -1
|
||||||
|
|
||||||
@ -353,7 +353,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
|
|||||||
test_qmckl_distance_sq = &
|
test_qmckl_distance_sq = &
|
||||||
qmckl_distance_sq(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC)
|
qmckl_distance_sq(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC)
|
||||||
|
|
||||||
if (test_qmckl_distance_sq /= 0) return
|
if (test_qmckl_distance_sq /= 0) return
|
||||||
|
|
||||||
test_qmckl_distance_sq = -1
|
test_qmckl_distance_sq = -1
|
||||||
|
|
||||||
@ -369,7 +369,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
|
|||||||
test_qmckl_distance_sq = &
|
test_qmckl_distance_sq = &
|
||||||
qmckl_distance_sq(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC)
|
qmckl_distance_sq(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC)
|
||||||
|
|
||||||
if (test_qmckl_distance_sq /= 0) return
|
if (test_qmckl_distance_sq /= 0) return
|
||||||
|
|
||||||
test_qmckl_distance_sq = -1
|
test_qmckl_distance_sq = -1
|
||||||
|
|
||||||
@ -387,7 +387,7 @@ integer(qmckl_exit_code) function test_qmckl_distance_sq(context) bind(C)
|
|||||||
deallocate(A,B,C)
|
deallocate(A,B,C)
|
||||||
end function test_qmckl_distance_sq
|
end function test_qmckl_distance_sq
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+begin_src c :comments link :tangle (eval c_test)
|
#+begin_src c :comments link :tangle (eval c_test)
|
||||||
int test_qmckl_distance_sq(qmckl_context context);
|
int test_qmckl_distance_sq(qmckl_context context);
|
||||||
munit_assert_int(0, ==, test_qmckl_distance_sq(context));
|
munit_assert_int(0, ==, test_qmckl_distance_sq(context));
|
||||||
@ -430,11 +430,11 @@ munit_assert_int(0, ==, test_qmckl_distance_sq(context));
|
|||||||
- ~lda >= m~ if ~transa == 'T'~
|
- ~lda >= m~ if ~transa == 'T'~
|
||||||
- ~ldb >= 3~ if ~transb == 'N'~
|
- ~ldb >= 3~ if ~transb == 'N'~
|
||||||
- ~ldb >= n~ if ~transb == 'T'~
|
- ~ldb >= n~ if ~transb == 'T'~
|
||||||
- ~ldc >= m~
|
- ~ldc >= m~
|
||||||
- ~A~ is allocated with at least $3 \times m \times 8$ bytes
|
- ~A~ is allocated with at least $3 \times m \times 8$ bytes
|
||||||
- ~B~ is allocated with at least $3 \times n \times 8$ bytes
|
- ~B~ is allocated with at least $3 \times n \times 8$ bytes
|
||||||
- ~C~ is allocated with at least $m \times n \times 8$ bytes
|
- ~C~ is allocated with at least $m \times n \times 8$ bytes
|
||||||
|
|
||||||
*** C header
|
*** C header
|
||||||
|
|
||||||
#+CALL: generate_c_header(table=qmckl_distance_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
#+CALL: generate_c_header(table=qmckl_distance_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||||
@ -452,7 +452,7 @@ munit_assert_int(0, ==, test_qmckl_distance_sq(context));
|
|||||||
const double* B,
|
const double* B,
|
||||||
const int64_t ldb,
|
const int64_t ldb,
|
||||||
double* const C,
|
double* const C,
|
||||||
const int64_t ldc );
|
const int64_t ldc );
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
*** Source
|
*** Source
|
||||||
@ -511,7 +511,7 @@ integer function qmckl_distance_f(context, transa, transb, m, n, &
|
|||||||
|
|
||||||
if (transab < 0) then
|
if (transab < 0) then
|
||||||
info = QMCKL_INVALID_ARG_1
|
info = QMCKL_INVALID_ARG_1
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if (iand(transab,1) == 0 .and. LDA < 3) then
|
if (iand(transab,1) == 0 .and. LDA < 3) then
|
||||||
@ -589,8 +589,8 @@ integer function qmckl_distance_f(context, transa, transb, m, n, &
|
|||||||
|
|
||||||
end function qmckl_distance_f
|
end function qmckl_distance_f
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
*** Performance
|
*** Performance
|
||||||
|
|
||||||
This function might be more efficient when ~A~ and ~B~ are
|
This function might be more efficient when ~A~ and ~B~ are
|
||||||
transposed.
|
transposed.
|
||||||
@ -598,7 +598,7 @@ end function qmckl_distance_f
|
|||||||
** C interface :noexport:
|
** C interface :noexport:
|
||||||
|
|
||||||
#+CALL: generate_c_interface(table=qmckl_distance_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
|
#+CALL: generate_c_interface(table=qmckl_distance_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
|
||||||
|
|
||||||
#+RESULTS:
|
#+RESULTS:
|
||||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||||
integer(c_int32_t) function qmckl_distance &
|
integer(c_int32_t) function qmckl_distance &
|
||||||
@ -665,7 +665,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
|
|||||||
double precision, allocatable :: A(:,:), B(:,:), C(:,:)
|
double precision, allocatable :: A(:,:), B(:,:), C(:,:)
|
||||||
integer*8 :: m, n, LDA, LDB, LDC
|
integer*8 :: m, n, LDA, LDB, LDC
|
||||||
double precision :: x
|
double precision :: x
|
||||||
integer*8 :: i,j
|
integer*8 :: i,j
|
||||||
|
|
||||||
m = 5
|
m = 5
|
||||||
n = 6
|
n = 6
|
||||||
@ -689,17 +689,17 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
|
|||||||
test_qmckl_dist = &
|
test_qmckl_dist = &
|
||||||
qmckl_distance(context, 'X', 't', m, n, A, LDA, B, LDB, C, LDC)
|
qmckl_distance(context, 'X', 't', m, n, A, LDA, B, LDB, C, LDC)
|
||||||
|
|
||||||
if (test_qmckl_dist == 0) return
|
if (test_qmckl_dist == 0) return
|
||||||
|
|
||||||
test_qmckl_dist = &
|
test_qmckl_dist = &
|
||||||
qmckl_distance(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)
|
qmckl_distance(context, 't', 'X', m, n, A, LDA, B, LDB, C, LDC)
|
||||||
|
|
||||||
if (test_qmckl_dist == 0) return
|
if (test_qmckl_dist == 0) return
|
||||||
|
|
||||||
test_qmckl_dist = &
|
test_qmckl_dist = &
|
||||||
qmckl_distance(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)
|
qmckl_distance(context, 'T', 't', m, n, A, LDA, B, LDB, C, LDC)
|
||||||
|
|
||||||
if (test_qmckl_dist /= 0) return
|
if (test_qmckl_dist /= 0) return
|
||||||
|
|
||||||
test_qmckl_dist = -1
|
test_qmckl_dist = -1
|
||||||
|
|
||||||
@ -715,7 +715,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
|
|||||||
test_qmckl_dist = &
|
test_qmckl_dist = &
|
||||||
qmckl_distance(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC)
|
qmckl_distance(context, 'n', 'T', m, n, A, LDA, B, LDB, C, LDC)
|
||||||
|
|
||||||
if (test_qmckl_dist /= 0) return
|
if (test_qmckl_dist /= 0) return
|
||||||
|
|
||||||
test_qmckl_dist = -1
|
test_qmckl_dist = -1
|
||||||
|
|
||||||
@ -731,7 +731,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
|
|||||||
test_qmckl_dist = &
|
test_qmckl_dist = &
|
||||||
qmckl_distance(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC)
|
qmckl_distance(context, 'T', 'n', m, n, A, LDA, B, LDB, C, LDC)
|
||||||
|
|
||||||
if (test_qmckl_dist /= 0) return
|
if (test_qmckl_dist /= 0) return
|
||||||
|
|
||||||
test_qmckl_dist = -1
|
test_qmckl_dist = -1
|
||||||
|
|
||||||
@ -747,7 +747,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
|
|||||||
test_qmckl_dist = &
|
test_qmckl_dist = &
|
||||||
qmckl_distance(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC)
|
qmckl_distance(context, 'n', 'N', m, n, A, LDA, B, LDB, C, LDC)
|
||||||
|
|
||||||
if (test_qmckl_dist /= 0) return
|
if (test_qmckl_dist /= 0) return
|
||||||
|
|
||||||
test_qmckl_dist = -1
|
test_qmckl_dist = -1
|
||||||
|
|
||||||
@ -765,7 +765,7 @@ integer(qmckl_exit_code) function test_qmckl_dist(context) bind(C)
|
|||||||
deallocate(A,B,C)
|
deallocate(A,B,C)
|
||||||
end function test_qmckl_dist
|
end function test_qmckl_dist
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+begin_src c :comments link :tangle (eval c_test)
|
#+begin_src c :comments link :tangle (eval c_test)
|
||||||
int test_qmckl_dist(qmckl_context context);
|
int test_qmckl_dist(qmckl_context context);
|
||||||
munit_assert_int(0, ==, test_qmckl_dist(context));
|
munit_assert_int(0, ==, test_qmckl_dist(context));
|
||||||
@ -779,7 +779,7 @@ munit_assert_int(0, ==, test_qmckl_dist(context));
|
|||||||
}
|
}
|
||||||
|
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
|
||||||
# -*- mode: org -*-
|
# -*- mode: org -*-
|
||||||
# vim: syntax=c
|
# vim: syntax=c
|
||||||
|
|||||||
@ -1,5 +1,5 @@
|
|||||||
#+TITLE: Electrons
|
#+TITLE: Electrons
|
||||||
#+SETUPFILE: ../docs/theme.setup
|
#+SETUPFILE: ../tools/theme.setup
|
||||||
#+INCLUDE: ../tools/lib.org
|
#+INCLUDE: ../tools/lib.org
|
||||||
|
|
||||||
In conventional QMC simulations, up-spin and down-spin electrons are
|
In conventional QMC simulations, up-spin and down-spin electrons are
|
||||||
@ -7,7 +7,7 @@ different. The ~electron~ data structure contains the number of
|
|||||||
up-spin and down-spin electrons, and the electron coordinates.
|
up-spin and down-spin electrons, and the electron coordinates.
|
||||||
|
|
||||||
* Headers :noexport:
|
* Headers :noexport:
|
||||||
#+begin_src elisp :noexport :results none
|
#+begin_src elisp :noexport :results none
|
||||||
(org-babel-lob-ingest "../tools/lib.org")
|
(org-babel-lob-ingest "../tools/lib.org")
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
@ -51,7 +51,7 @@ MunitResult test_<<filename()>>() {
|
|||||||
* Context
|
* Context
|
||||||
|
|
||||||
The following data stored in the context:
|
The following data stored in the context:
|
||||||
|
|
||||||
| ~uninitialized~ | int32_t | Keeps bit set for uninitialized data |
|
| ~uninitialized~ | int32_t | Keeps bit set for uninitialized data |
|
||||||
| ~num~ | int64_t | Total number of electrons |
|
| ~num~ | int64_t | Total number of electrons |
|
||||||
| ~up_num~ | int64_t | Number of up-spin electrons |
|
| ~up_num~ | int64_t | Number of up-spin electrons |
|
||||||
@ -86,7 +86,7 @@ typedef struct qmckl_electron_struct {
|
|||||||
initialization function which has not bee called. It becomes equal
|
initialization function which has not bee called. It becomes equal
|
||||||
to zero after all initialization functions have been called. The
|
to zero after all initialization functions have been called. The
|
||||||
struct is then initialized and ~provided == true~.
|
struct is then initialized and ~provided == true~.
|
||||||
|
|
||||||
** Access functions
|
** Access functions
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval h_private_func) :exports none
|
#+begin_src c :comments org :tangle (eval h_private_func) :exports none
|
||||||
@ -111,7 +111,7 @@ if ( (ctx->electron.uninitialized & mask) != 0) {
|
|||||||
return NULL;
|
return NULL;
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
int64_t qmckl_get_electron_num (const qmckl_context context) {
|
int64_t qmckl_get_electron_num (const qmckl_context context) {
|
||||||
|
|
||||||
@ -203,13 +203,13 @@ bool qmckl_electron_provided(const qmckl_context context) {
|
|||||||
return ctx->electron.provided;
|
return ctx->electron.provided;
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
** Initialization functions
|
** Initialization functions
|
||||||
|
|
||||||
To set the data relative to the electrons in the context, the
|
To set the data relative to the electrons in the context, the
|
||||||
following functions need to be called. When the data structure is
|
following functions need to be called. When the data structure is
|
||||||
initialized, the ~coord_new~ and ~coord_old~ arrays are both allocated.
|
initialized, the ~coord_new~ and ~coord_old~ arrays are both allocated.
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval h_func)
|
#+begin_src c :comments org :tangle (eval h_func)
|
||||||
qmckl_exit_code qmckl_set_electron_num (qmckl_context context, const int64_t up_num, const int64_t down_num);
|
qmckl_exit_code qmckl_set_electron_num (qmckl_context context, const int64_t up_num, const int64_t down_num);
|
||||||
qmckl_exit_code qmckl_set_electron_walk_num (qmckl_context context, const int64_t walk_num);
|
qmckl_exit_code qmckl_set_electron_walk_num (qmckl_context context, const int64_t walk_num);
|
||||||
@ -227,7 +227,7 @@ qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
|||||||
|
|
||||||
#+NAME:post2
|
#+NAME:post2
|
||||||
#+begin_src c :exports none
|
#+begin_src c :exports none
|
||||||
ctx->electron.uninitialized &= ~mask;
|
ctx->electron.uninitialized &= ~mask;
|
||||||
ctx->electron.provided = (ctx->electron.uninitialized == 0);
|
ctx->electron.provided = (ctx->electron.uninitialized == 0);
|
||||||
|
|
||||||
if (ctx->electron.provided) {
|
if (ctx->electron.provided) {
|
||||||
@ -265,11 +265,11 @@ if (ctx->electron.provided) {
|
|||||||
|
|
||||||
return QMCKL_SUCCESS;
|
return QMCKL_SUCCESS;
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
To set the number of electrons, we give the number of up-spin and
|
To set the number of electrons, we give the number of up-spin and
|
||||||
down-spin electrons to the context and we set the number of walkers.
|
down-spin electrons to the context and we set the number of walkers.
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
qmckl_exit_code qmckl_set_electron_num(qmckl_context context,
|
qmckl_exit_code qmckl_set_electron_num(qmckl_context context,
|
||||||
const int64_t up_num,
|
const int64_t up_num,
|
||||||
const int64_t down_num) {
|
const int64_t down_num) {
|
||||||
@ -298,9 +298,9 @@ qmckl_exit_code qmckl_set_electron_num(qmckl_context context,
|
|||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
qmckl_exit_code qmckl_set_electron_walk_num(qmckl_context context, const int64_t walk_num) {
|
qmckl_exit_code qmckl_set_electron_walk_num(qmckl_context context, const int64_t walk_num) {
|
||||||
<<pre2>>
|
<<pre2>>
|
||||||
|
|
||||||
@ -317,14 +317,14 @@ qmckl_exit_code qmckl_set_electron_walk_num(qmckl_context context, const int64_t
|
|||||||
<<post2>>
|
<<post2>>
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
|
||||||
The following function sets the electron coordinates of all the
|
The following function sets the electron coordinates of all the
|
||||||
walkers. When this is done, the pointers to the old and new sets
|
walkers. When this is done, the pointers to the old and new sets
|
||||||
of coordinates are swapped, and the new coordinates are
|
of coordinates are swapped, and the new coordinates are
|
||||||
overwritten. This can be done only when the data relative to
|
overwritten. This can be done only when the data relative to
|
||||||
electrons have been set.
|
electrons have been set.
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
qmckl_exit_code qmckl_set_electron_coord(qmckl_context context, const double* coord) {
|
qmckl_exit_code qmckl_set_electron_coord(qmckl_context context, const double* coord) {
|
||||||
<<pre2>>
|
<<pre2>>
|
||||||
@ -336,7 +336,7 @@ qmckl_exit_code qmckl_set_electron_coord(qmckl_context context, const double* c
|
|||||||
"qmckl_set_electron_coord",
|
"qmckl_set_electron_coord",
|
||||||
"num is not set");
|
"num is not set");
|
||||||
}
|
}
|
||||||
|
|
||||||
const int64_t walk_num = qmckl_get_electron_walk_num(context);
|
const int64_t walk_num = qmckl_get_electron_walk_num(context);
|
||||||
if (walk_num == 0L) {
|
if (walk_num == 0L) {
|
||||||
return qmckl_failwith( context,
|
return qmckl_failwith( context,
|
||||||
@ -344,11 +344,11 @@ qmckl_exit_code qmckl_set_electron_coord(qmckl_context context, const double* c
|
|||||||
"qmckl_set_electron_coord",
|
"qmckl_set_electron_coord",
|
||||||
"walk_num is not set");
|
"walk_num is not set");
|
||||||
}
|
}
|
||||||
|
|
||||||
/* If num and walk_num are set, the arrays should be allocated */
|
/* If num and walk_num are set, the arrays should be allocated */
|
||||||
assert (ctx->electron.coord_old != NULL);
|
assert (ctx->electron.coord_old != NULL);
|
||||||
assert (ctx->electron.coord_new != NULL);
|
assert (ctx->electron.coord_new != NULL);
|
||||||
|
|
||||||
/* Increment the date of the context */
|
/* Increment the date of the context */
|
||||||
ctx->date += 1UL;
|
ctx->date += 1UL;
|
||||||
|
|
||||||
@ -357,12 +357,12 @@ qmckl_exit_code qmckl_set_electron_coord(qmckl_context context, const double* c
|
|||||||
swap = ctx->electron.coord_old;
|
swap = ctx->electron.coord_old;
|
||||||
ctx->electron.coord_old = ctx->electron.coord_new;
|
ctx->electron.coord_old = ctx->electron.coord_new;
|
||||||
ctx->electron.coord_new = swap;
|
ctx->electron.coord_new = swap;
|
||||||
|
|
||||||
memcpy(ctx->electron.coord_new, coord, walk_num * num * 3 * sizeof(double));
|
memcpy(ctx->electron.coord_new, coord, walk_num * num * 3 * sizeof(double));
|
||||||
ctx->electron.coord_new_date = ctx->date;
|
ctx->electron.coord_new_date = ctx->date;
|
||||||
|
|
||||||
return QMCKL_SUCCESS;
|
return QMCKL_SUCCESS;
|
||||||
|
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
@ -377,7 +377,7 @@ qmckl_exit_code qmckl_set_electron_coord(qmckl_context context, const double* c
|
|||||||
#define num (up_num+down_num)
|
#define num (up_num+down_num)
|
||||||
|
|
||||||
double coord[walk_num*3*num] =
|
double coord[walk_num*3*num] =
|
||||||
{ 7.303633091022677881e+00, 1.375868694453235719e+01, 1.167371490471771217e-01,
|
{ 7.303633091022677881e+00, 1.375868694453235719e+01, 1.167371490471771217e-01,
|
||||||
4.547755371567960836e+00, 3.245907105524011182e+00, 2.410764357550297110e-01,
|
4.547755371567960836e+00, 3.245907105524011182e+00, 2.410764357550297110e-01,
|
||||||
5.932816068137344523e+00, 1.491671465549257469e+01, 3.825374039119375236e-01,
|
5.932816068137344523e+00, 1.491671465549257469e+01, 3.825374039119375236e-01,
|
||||||
7.347336142660052083e+00, 1.341946976062362129e+00, 1.648917914228352322e+00,
|
7.347336142660052083e+00, 1.341946976062362129e+00, 1.648917914228352322e+00,
|
||||||
@ -387,9 +387,9 @@ double coord[walk_num*3*num] =
|
|||||||
1.484094322159507051e+01, 9.777903829455864226e+00, 5.243007994024882767e-02,
|
1.484094322159507051e+01, 9.777903829455864226e+00, 5.243007994024882767e-02,
|
||||||
9.081723054990456845e+00, 5.499568496038920173e+00, 2.910446438899221347e-02,
|
9.081723054990456845e+00, 5.499568496038920173e+00, 2.910446438899221347e-02,
|
||||||
2.583154239492383653e+00, 1.442282811294904432e+00, 6.387191629878670451e-02 };
|
2.583154239492383653e+00, 1.442282811294904432e+00, 6.387191629878670451e-02 };
|
||||||
|
|
||||||
/* --- */
|
/* --- */
|
||||||
|
|
||||||
qmckl_exit_code rc;
|
qmckl_exit_code rc;
|
||||||
|
|
||||||
munit_assert(!qmckl_electron_provided(context));
|
munit_assert(!qmckl_electron_provided(context));
|
||||||
@ -408,7 +408,7 @@ munit_assert_int64(rc, ==, QMCKL_SUCCESS);
|
|||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
* Computation
|
* Computation
|
||||||
|
|
||||||
The computed data is stored in the context so that it can be reused
|
The computed data is stored in the context so that it can be reused
|
||||||
by different kernels. To ensure that the data is valid, for each
|
by different kernels. To ensure that the data is valid, for each
|
||||||
computed data the date of the context is stored when it is computed.
|
computed data the date of the context is stored when it is computed.
|
||||||
@ -416,16 +416,16 @@ munit_assert_int64(rc, ==, QMCKL_SUCCESS);
|
|||||||
the dependencies are more recent than the date of the data to
|
the dependencies are more recent than the date of the data to
|
||||||
compute. If it is the case, then the data is recomputed and the
|
compute. If it is the case, then the data is recomputed and the
|
||||||
current date is stored.
|
current date is stored.
|
||||||
|
|
||||||
** Electron-electron distances
|
** Electron-electron distances
|
||||||
|
|
||||||
*** Get
|
*** Get
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
|
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
|
||||||
qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* distance);
|
qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* distance);
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* distance)
|
qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* distance)
|
||||||
{
|
{
|
||||||
/* Check input parameters */
|
/* Check input parameters */
|
||||||
@ -446,12 +446,12 @@ qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* di
|
|||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
*** Provide :noexport:
|
*** Provide :noexport:
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
|
||||||
qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context);
|
qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context);
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
|
||||||
qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
|
qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
|
||||||
{
|
{
|
||||||
/* Check input parameters */
|
/* Check input parameters */
|
||||||
@ -462,19 +462,18 @@ qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
|
|||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||||
assert (ctx != NULL);
|
assert (ctx != NULL);
|
||||||
|
|
||||||
|
|
||||||
/* Compute if necessary */
|
/* Compute if necessary */
|
||||||
if (ctx->electron.coord_new_date > ctx->electron.ee_distance_date) {
|
if (ctx->electron.coord_new_date > ctx->electron.ee_distance_date) {
|
||||||
|
|
||||||
fprintf(stderr, "%10ld: provide ee_distance", ctx->date);
|
|
||||||
/* Allocate array */
|
/* Allocate array */
|
||||||
if (ctx->electron.ee_distance == NULL) {
|
if (ctx->electron.ee_distance == NULL) {
|
||||||
|
|
||||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||||
mem_info.size = ctx->electron.num * ctx->electron.num *
|
mem_info.size = ctx->electron.num * ctx->electron.num *
|
||||||
ctx->electron.walk_num * sizeof(double);
|
ctx->electron.walk_num * sizeof(double);
|
||||||
double* ee_distance = (double*) qmckl_malloc(context, mem_info);
|
double* ee_distance = (double*) qmckl_malloc(context, mem_info);
|
||||||
|
|
||||||
if (ee_distance == NULL) {
|
if (ee_distance == NULL) {
|
||||||
return qmckl_failwith( context,
|
return qmckl_failwith( context,
|
||||||
QMCKL_ALLOCATION_FAILED,
|
QMCKL_ALLOCATION_FAILED,
|
||||||
@ -486,7 +485,7 @@ qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
|
|||||||
|
|
||||||
qmckl_exit_code rc =
|
qmckl_exit_code rc =
|
||||||
qmckl_compute_ee_distance(context,
|
qmckl_compute_ee_distance(context,
|
||||||
ctx->electron.num,
|
ctx->electron.num,
|
||||||
ctx->electron.walk_num,
|
ctx->electron.walk_num,
|
||||||
ctx->electron.coord_new,
|
ctx->electron.coord_new,
|
||||||
ctx->electron.ee_distance);
|
ctx->electron.ee_distance);
|
||||||
@ -507,7 +506,7 @@ qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
|
|||||||
:CRetType: qmckl_exit_code
|
:CRetType: qmckl_exit_code
|
||||||
:FRetType: qmckl_exit_code
|
:FRetType: qmckl_exit_code
|
||||||
:END:
|
:END:
|
||||||
|
|
||||||
#+NAME: qmckl_ee_distance_args
|
#+NAME: qmckl_ee_distance_args
|
||||||
| qmckl_context | context | in | Global state |
|
| qmckl_context | context | in | Global state |
|
||||||
| int64_t | elec_num | in | Number of electrons |
|
| int64_t | elec_num | in | Number of electrons |
|
||||||
@ -530,19 +529,19 @@ integer function qmckl_compute_ee_distance_f(context, elec_num, walk_num, coord,
|
|||||||
|
|
||||||
info = QMCKL_SUCCESS
|
info = QMCKL_SUCCESS
|
||||||
|
|
||||||
if (context == QMCKL_NULL_CONTEXT) then
|
if (context == QMCKL_NULL_CONTEXT) then
|
||||||
info = QMCKL_INVALID_CONTEXT
|
info = QMCKL_INVALID_CONTEXT
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if (elec_num <= 0) then
|
if (elec_num <= 0) then
|
||||||
info = QMCKL_INVALID_ARG_2
|
info = QMCKL_INVALID_ARG_2
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
|
|
||||||
if (walk_num <= 0) then
|
if (walk_num <= 0) then
|
||||||
info = QMCKL_INVALID_ARG_3
|
info = QMCKL_INVALID_ARG_3
|
||||||
return
|
return
|
||||||
endif
|
endif
|
||||||
|
|
||||||
!$OMP PARALLEL DO DEFAULT(NONE) &
|
!$OMP PARALLEL DO DEFAULT(NONE) &
|
||||||
@ -565,11 +564,11 @@ end function qmckl_compute_ee_distance_f
|
|||||||
const int64_t elec_num,
|
const int64_t elec_num,
|
||||||
const int64_t walk_num,
|
const int64_t walk_num,
|
||||||
const double* coord,
|
const double* coord,
|
||||||
double* const ee_distance );
|
double* const ee_distance );
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+CALL: generate_c_interface(table=qmckl_ee_distance_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
#+CALL: generate_c_interface(table=qmckl_ee_distance_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
|
||||||
|
|
||||||
#+RESULTS:
|
#+RESULTS:
|
||||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||||
integer(c_int32_t) function qmckl_compute_ee_distance &
|
integer(c_int32_t) function qmckl_compute_ee_distance &
|
||||||
@ -609,7 +608,7 @@ munit_assert_double_equal(distance[1], 8.6114953086801, 12);
|
|||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
* End of files :noexport:
|
* End of files :noexport:
|
||||||
|
|
||||||
#+begin_src c :tangle (eval h_private_type)
|
#+begin_src c :tangle (eval h_private_type)
|
||||||
#endif
|
#endif
|
||||||
#+end_src
|
#+end_src
|
||||||
@ -621,35 +620,35 @@ munit_assert_double_equal(distance[1], 8.6114953086801, 12);
|
|||||||
return MUNIT_OK;
|
return MUNIT_OK;
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
**✸ Compute file names
|
**✸ Compute file names
|
||||||
#+begin_src emacs-lisp
|
#+begin_src emacs-lisp
|
||||||
; The following is required to compute the file names
|
; The following is required to compute the file names
|
||||||
|
|
||||||
(setq pwd (file-name-directory buffer-file-name))
|
(setq pwd (file-name-directory buffer-file-name))
|
||||||
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
||||||
(setq f (concat pwd name "_f.f90"))
|
(setq f (concat pwd name "_f.f90"))
|
||||||
(setq fh (concat pwd name "_fh.f90"))
|
(setq fh (concat pwd name "_fh.f90"))
|
||||||
(setq c (concat pwd name ".c"))
|
(setq c (concat pwd name ".c"))
|
||||||
(setq h (concat name ".h"))
|
(setq h (concat name ".h"))
|
||||||
(setq h_private (concat name "_private.h"))
|
(setq h_private (concat name "_private.h"))
|
||||||
(setq c_test (concat pwd "test_" name ".c"))
|
(setq c_test (concat pwd "test_" name ".c"))
|
||||||
(setq f_test (concat pwd "test_" name "_f.f90"))
|
(setq f_test (concat pwd "test_" name "_f.f90"))
|
||||||
|
|
||||||
; Minted
|
; Minted
|
||||||
(require 'ox-latex)
|
(require 'ox-latex)
|
||||||
(setq org-latex-listings 'minted)
|
(setq org-latex-listings 'minted)
|
||||||
(add-to-list 'org-latex-packages-alist '("" "listings"))
|
(add-to-list 'org-latex-packages-alist '("" "listings"))
|
||||||
(add-to-list 'org-latex-packages-alist '("" "color"))
|
(add-to-list 'org-latex-packages-alist '("" "color"))
|
||||||
|
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+RESULTS:
|
#+RESULTS:
|
||||||
| | color |
|
| | color |
|
||||||
| | listings |
|
| | listings |
|
||||||
|
|
||||||
|
|
||||||
# -*- mode: org -*-
|
# -*- mode: org -*-
|
||||||
# vim: syntax=c
|
# vim: syntax=c
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
#+TITLE: Error handling
|
#+TITLE: Error handling
|
||||||
#+SETUPFILE: ../docs/theme.setup
|
#+SETUPFILE: ../tools/theme.setup
|
||||||
#+INCLUDE: ../tools/lib.org
|
#+INCLUDE: ../tools/lib.org
|
||||||
|
|
||||||
* Headers :noexport:
|
* Headers :noexport:
|
||||||
|
|
||||||
@ -32,7 +32,7 @@ MunitResult test_<<filename()>>() {
|
|||||||
|
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
*
|
*
|
||||||
:PROPERTIES:
|
:PROPERTIES:
|
||||||
:UNNUMBERED: t
|
:UNNUMBERED: t
|
||||||
:END:
|
:END:
|
||||||
@ -40,7 +40,7 @@ MunitResult test_<<filename()>>() {
|
|||||||
The library should never make the calling programs abort, nor
|
The library should never make the calling programs abort, nor
|
||||||
perform any input/output operations. This decision has to be taken
|
perform any input/output operations. This decision has to be taken
|
||||||
by the developer of the code calling the library.
|
by the developer of the code calling the library.
|
||||||
|
|
||||||
All the functions return with an exit code, defined as
|
All the functions return with an exit code, defined as
|
||||||
#+NAME: type-exit-code
|
#+NAME: type-exit-code
|
||||||
#+begin_src c :comments org :tangle (eval h_type)
|
#+begin_src c :comments org :tangle (eval h_type)
|
||||||
@ -82,20 +82,20 @@ typedef int32_t qmckl_exit_code;
|
|||||||
| ~QMCKL_INVALID_EXIT_CODE~ | 106 | 'Invalid exit code' |
|
| ~QMCKL_INVALID_EXIT_CODE~ | 106 | 'Invalid exit code' |
|
||||||
|
|
||||||
# We need to force Emacs not to indent the Python code:
|
# We need to force Emacs not to indent the Python code:
|
||||||
# -*- org-src-preserve-indentation: t
|
# -*- org-src-preserve-indentation: t
|
||||||
|
|
||||||
#+begin_src python :var table=table-exit-codes :results drawer :exports none
|
#+begin_src python :var table=table-exit-codes :results drawer :exports none
|
||||||
""" This script generates the C and Fortran constants for the error
|
""" This script generates the C and Fortran constants for the error
|
||||||
codes from the org-mode table.
|
codes from the org-mode table.
|
||||||
"""
|
"""
|
||||||
|
|
||||||
result = [ "#+begin_src c :comments org :tangle (eval h_type) :exports none" ]
|
result = [ "#+begin_src c :comments org :tangle (eval h_type) :exports none" ]
|
||||||
for (text, code,_) in table:
|
for (text, code,_) in table:
|
||||||
text=text.replace("~","")
|
text=text.replace("~","")
|
||||||
result += [ f"#define {text:30s} ((qmckl_exit_code) {code:d})" ]
|
result += [ f"#define {text:30s} ((qmckl_exit_code) {code:d})" ]
|
||||||
result += [ "#+end_src" ]
|
result += [ "#+end_src" ]
|
||||||
|
|
||||||
result += [ "" ]
|
result += [ "" ]
|
||||||
|
|
||||||
result += [ "#+begin_src f90 :comments org :tangle (eval fh_type) :exports none" ]
|
result += [ "#+begin_src f90 :comments org :tangle (eval fh_type) :exports none" ]
|
||||||
for (text, code,_) in table:
|
for (text, code,_) in table:
|
||||||
@ -157,7 +157,7 @@ return '\n'.join(result)
|
|||||||
* Decoding errors
|
* Decoding errors
|
||||||
|
|
||||||
To decode the error messages, ~qmckl_string_of_error~ converts an
|
To decode the error messages, ~qmckl_string_of_error~ converts an
|
||||||
error code into a string.
|
error code into a string.
|
||||||
|
|
||||||
#+NAME: MAX_STRING_LENGTH
|
#+NAME: MAX_STRING_LENGTH
|
||||||
: 128
|
: 128
|
||||||
@ -167,7 +167,7 @@ const char* qmckl_string_of_error(const qmckl_exit_code error);
|
|||||||
void qmckl_string_of_error_f(const qmckl_exit_code error,
|
void qmckl_string_of_error_f(const qmckl_exit_code error,
|
||||||
char result[<<MAX_STRING_LENGTH()>>]);
|
char result[<<MAX_STRING_LENGTH()>>]);
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
The text strings are extracted from the previous table.
|
The text strings are extracted from the previous table.
|
||||||
|
|
||||||
#+NAME:cases
|
#+NAME:cases
|
||||||
@ -179,7 +179,7 @@ void qmckl_string_of_error_f(const qmckl_exit_code error,
|
|||||||
result = []
|
result = []
|
||||||
for (text, code, message) in table:
|
for (text, code, message) in table:
|
||||||
text = text.replace("~","")
|
text = text.replace("~","")
|
||||||
message = message.replace("'",'"')
|
message = message.replace("'",'"')
|
||||||
result += [ f"""case {text}:
|
result += [ f"""case {text}:
|
||||||
return {message};
|
return {message};
|
||||||
break;""" ]
|
break;""" ]
|
||||||
@ -187,7 +187,7 @@ return '\n'.join(result)
|
|||||||
|
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
# Source
|
# Source
|
||||||
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
#+begin_src c :comments org :tangle (eval c) :noweb yes
|
||||||
const char* qmckl_string_of_error(const qmckl_exit_code error) {
|
const char* qmckl_string_of_error(const qmckl_exit_code error) {
|
||||||
switch (error) {
|
switch (error) {
|
||||||
@ -200,7 +200,7 @@ void qmckl_string_of_error_f(const qmckl_exit_code error, char result[<<MAX_STRI
|
|||||||
strncpy(result, qmckl_string_of_error(error), <<MAX_STRING_LENGTH()>>);
|
strncpy(result, qmckl_string_of_error(error), <<MAX_STRING_LENGTH()>>);
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
# Fortran interface
|
# Fortran interface
|
||||||
#+begin_src f90 :tangle (eval fh_func) :noexport :noweb yes
|
#+begin_src f90 :tangle (eval fh_func) :noexport :noweb yes
|
||||||
interface
|
interface
|
||||||
@ -232,7 +232,7 @@ typedef struct qmckl_error_struct {
|
|||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
* Updating errors in the context
|
* Updating errors in the context
|
||||||
|
|
||||||
The error is updated in the context using ~qmckl_set_error~.
|
The error is updated in the context using ~qmckl_set_error~.
|
||||||
When the error is set in the context, it is mandatory to specify
|
When the error is set in the context, it is mandatory to specify
|
||||||
from which function the error is triggered, and a message
|
from which function the error is triggered, and a message
|
||||||
@ -271,13 +271,13 @@ qmckl_set_error(qmckl_context context,
|
|||||||
{
|
{
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||||
assert (ctx != NULL); /* Impossible because the context is valid. */
|
assert (ctx != NULL); /* Impossible because the context is valid. */
|
||||||
|
|
||||||
ctx->error.exit_code = exit_code;
|
ctx->error.exit_code = exit_code;
|
||||||
strncpy(ctx->error.function, function_name, QMCKL_MAX_FUN_LEN);
|
strncpy(ctx->error.function, function_name, QMCKL_MAX_FUN_LEN);
|
||||||
strncpy(ctx->error.message, message, QMCKL_MAX_MSG_LEN);
|
strncpy(ctx->error.message, message, QMCKL_MAX_MSG_LEN);
|
||||||
}
|
}
|
||||||
qmckl_unlock(context);
|
qmckl_unlock(context);
|
||||||
|
|
||||||
return QMCKL_SUCCESS;
|
return QMCKL_SUCCESS;
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
@ -316,13 +316,13 @@ qmckl_exit_code qmckl_failwith(qmckl_context context,
|
|||||||
|
|
||||||
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT)
|
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT)
|
||||||
return QMCKL_INVALID_CONTEXT;
|
return QMCKL_INVALID_CONTEXT;
|
||||||
|
|
||||||
if (message == NULL) {
|
if (message == NULL) {
|
||||||
qmckl_exit_code rc =
|
qmckl_exit_code rc =
|
||||||
qmckl_set_error(context, exit_code, function, qmckl_string_of_error(exit_code));
|
qmckl_set_error(context, exit_code, function, qmckl_string_of_error(exit_code));
|
||||||
assert (rc == QMCKL_SUCCESS);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
} else {
|
} else {
|
||||||
qmckl_exit_code rc =
|
qmckl_exit_code rc =
|
||||||
qmckl_set_error(context, exit_code, function, message);
|
qmckl_set_error(context, exit_code, function, message);
|
||||||
assert (rc == QMCKL_SUCCESS);
|
assert (rc == QMCKL_SUCCESS);
|
||||||
}
|
}
|
||||||
@ -337,11 +337,11 @@ qmckl_exit_code qmckl_failwith(qmckl_context context,
|
|||||||
if (x < 0) {
|
if (x < 0) {
|
||||||
return qmckl_failwith(context,
|
return qmckl_failwith(context,
|
||||||
QMCKL_INVALID_ARG_2,
|
QMCKL_INVALID_ARG_2,
|
||||||
"qmckl_function",
|
"qmckl_function",
|
||||||
"Expected x >= 0");
|
"Expected x >= 0");
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
|
||||||
* End of files :noexport:
|
* End of files :noexport:
|
||||||
|
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
#+TITLE: Memory management
|
#+TITLE: Memory management
|
||||||
#+SETUPFILE: ../docs/theme.setup
|
#+SETUPFILE: ../tools/theme.setup
|
||||||
#+INCLUDE: ../tools/lib.org
|
#+INCLUDE: ../tools/lib.org
|
||||||
|
|
||||||
We override the allocation functions to enable the possibility of
|
We override the allocation functions to enable the possibility of
|
||||||
optimized libraries to fine-tune the memory allocation.
|
optimized libraries to fine-tune the memory allocation.
|
||||||
@ -43,10 +43,10 @@ MunitResult test_<<filename()>>() {
|
|||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
* Memory data structure for the context
|
* Memory data structure for the context
|
||||||
|
|
||||||
Every time a new block of memory is allocated, the information
|
Every time a new block of memory is allocated, the information
|
||||||
relative to the allocation is stored in a new ~qmckl_memory_info_struct~.
|
relative to the allocation is stored in a new ~qmckl_memory_info_struct~.
|
||||||
A ~qmckl_memory_info_struct~ contains the pointer to the memory block,
|
A ~qmckl_memory_info_struct~ contains the pointer to the memory block,
|
||||||
its size in bytes, and extra implementation-specific information such as
|
its size in bytes, and extra implementation-specific information such as
|
||||||
alignment, pinning, if the memory should be allocated on CPU or GPU
|
alignment, pinning, if the memory should be allocated on CPU or GPU
|
||||||
/etc/.
|
/etc/.
|
||||||
@ -63,11 +63,11 @@ static const qmckl_memory_info_struct qmckl_memory_info_struct_zero =
|
|||||||
.pointer = NULL
|
.pointer = NULL
|
||||||
};
|
};
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
The ~memory~ element of the context is a data structure which
|
The ~memory~ element of the context is a data structure which
|
||||||
contains an array of ~qmckl_memory_info_struct~, the size of the
|
contains an array of ~qmckl_memory_info_struct~, the size of the
|
||||||
array, and the number of allocated blocks.
|
array, and the number of allocated blocks.
|
||||||
|
|
||||||
#+begin_src c :tangle (eval h_private_type) :noweb yes
|
#+begin_src c :tangle (eval h_private_type) :noweb yes
|
||||||
typedef struct qmckl_memory_struct {
|
typedef struct qmckl_memory_struct {
|
||||||
size_t n_allocated;
|
size_t n_allocated;
|
||||||
@ -80,7 +80,7 @@ typedef struct qmckl_memory_struct {
|
|||||||
|
|
||||||
Passing information to the allocation routine should be done by
|
Passing information to the allocation routine should be done by
|
||||||
passing an instance of a ~qmckl_memory_info_struct~.
|
passing an instance of a ~qmckl_memory_info_struct~.
|
||||||
|
|
||||||
* Allocation/deallocation functions
|
* Allocation/deallocation functions
|
||||||
|
|
||||||
Memory allocation inside the library should be done with
|
Memory allocation inside the library should be done with
|
||||||
@ -97,7 +97,7 @@ typedef struct qmckl_memory_struct {
|
|||||||
void* qmckl_malloc(qmckl_context context,
|
void* qmckl_malloc(qmckl_context context,
|
||||||
const qmckl_memory_info_struct info);
|
const qmckl_memory_info_struct info);
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
# Source
|
# Source
|
||||||
#+begin_src c :tangle (eval c)
|
#+begin_src c :tangle (eval c)
|
||||||
void* qmckl_malloc(qmckl_context context, const qmckl_memory_info_struct info) {
|
void* qmckl_malloc(qmckl_context context, const qmckl_memory_info_struct info) {
|
||||||
@ -126,12 +126,12 @@ void* qmckl_malloc(qmckl_context context, const qmckl_memory_info_struct info) {
|
|||||||
free(pointer);
|
free(pointer);
|
||||||
return NULL;
|
return NULL;
|
||||||
}
|
}
|
||||||
|
|
||||||
memset( &(new_array[old_size]), 0, old_size * sizeof(qmckl_memory_info_struct) );
|
memset( &(new_array[old_size]), 0, old_size * sizeof(qmckl_memory_info_struct) );
|
||||||
ctx->memory.element = new_array;
|
ctx->memory.element = new_array;
|
||||||
ctx->memory.array_size = 2L * old_size;
|
ctx->memory.array_size = 2L * old_size;
|
||||||
}
|
}
|
||||||
|
|
||||||
/* Find first NULL entry */
|
/* Find first NULL entry */
|
||||||
size_t pos = (size_t) 0;
|
size_t pos = (size_t) 0;
|
||||||
while ( pos < ctx->memory.array_size && ctx->memory.element[pos].size > (size_t) 0) {
|
while ( pos < ctx->memory.array_size && ctx->memory.element[pos].size > (size_t) 0) {
|
||||||
@ -145,7 +145,7 @@ void* qmckl_malloc(qmckl_context context, const qmckl_memory_info_struct info) {
|
|||||||
ctx->memory.n_allocated += (size_t) 1;
|
ctx->memory.n_allocated += (size_t) 1;
|
||||||
}
|
}
|
||||||
qmckl_unlock(context);
|
qmckl_unlock(context);
|
||||||
|
|
||||||
return pointer;
|
return pointer;
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
@ -154,7 +154,7 @@ void* qmckl_malloc(qmckl_context context, const qmckl_memory_info_struct info) {
|
|||||||
# Test :noexport:
|
# Test :noexport:
|
||||||
#+begin_src c :tangle (eval c_test)
|
#+begin_src c :tangle (eval c_test)
|
||||||
/* Create a context */
|
/* Create a context */
|
||||||
qmckl_context context = qmckl_context_create();
|
qmckl_context context = qmckl_context_create();
|
||||||
|
|
||||||
qmckl_memory_info_struct info = qmckl_memory_info_struct_zero;
|
qmckl_memory_info_struct info = qmckl_memory_info_struct_zero;
|
||||||
info.size = (size_t) 3;
|
info.size = (size_t) 3;
|
||||||
@ -197,14 +197,14 @@ qmckl_exit_code qmckl_free(qmckl_context context, void * const ptr) {
|
|||||||
"qmckl_free",
|
"qmckl_free",
|
||||||
NULL);
|
NULL);
|
||||||
}
|
}
|
||||||
|
|
||||||
if (ptr == NULL) {
|
if (ptr == NULL) {
|
||||||
return qmckl_failwith(context,
|
return qmckl_failwith(context,
|
||||||
QMCKL_INVALID_ARG_2,
|
QMCKL_INVALID_ARG_2,
|
||||||
"qmckl_free",
|
"qmckl_free",
|
||||||
"NULL pointer");
|
"NULL pointer");
|
||||||
}
|
}
|
||||||
|
|
||||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||||
|
|
||||||
qmckl_lock(context);
|
qmckl_lock(context);
|
||||||
@ -214,7 +214,7 @@ qmckl_exit_code qmckl_free(qmckl_context context, void * const ptr) {
|
|||||||
while ( pos < ctx->memory.array_size && ctx->memory.element[pos].pointer != ptr) {
|
while ( pos < ctx->memory.array_size && ctx->memory.element[pos].pointer != ptr) {
|
||||||
pos += (size_t) 1;
|
pos += (size_t) 1;
|
||||||
}
|
}
|
||||||
|
|
||||||
if (pos >= ctx->memory.array_size) {
|
if (pos >= ctx->memory.array_size) {
|
||||||
/* Not found */
|
/* Not found */
|
||||||
qmckl_unlock(context);
|
qmckl_unlock(context);
|
||||||
@ -276,7 +276,7 @@ munit_assert(rc == QMCKL_SUCCESS);
|
|||||||
}
|
}
|
||||||
|
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
|
||||||
# -*- mode: org -*-
|
# -*- mode: org -*-
|
||||||
# vim: syntax=c
|
# vim: syntax=c
|
||||||
|
|||||||
@ -1,6 +1,6 @@
|
|||||||
#+TITLE: Numerical precision
|
#+TITLE: Numerical precision
|
||||||
#+SETUPFILE: ../docs/theme.setup
|
#+SETUPFILE: ../tools/theme.setup
|
||||||
#+INCLUDE: ../tools/lib.org
|
#+INCLUDE: ../tools/lib.org
|
||||||
|
|
||||||
* Headers :noexport:
|
* Headers :noexport:
|
||||||
|
|
||||||
@ -17,7 +17,7 @@ MunitResult test_<<filename()>>() {
|
|||||||
#include <stdint.h>
|
#include <stdint.h>
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+begin_src c :tangle (eval c)
|
#+begin_src c :tangle (eval c)
|
||||||
#include <stdint.h>
|
#include <stdint.h>
|
||||||
#include <assert.h>
|
#include <assert.h>
|
||||||
#include <math.h>
|
#include <math.h>
|
||||||
@ -92,7 +92,7 @@ typedef struct qmckl_numprec_struct {
|
|||||||
uint32_t range;
|
uint32_t range;
|
||||||
} qmckl_numprec_struct;
|
} qmckl_numprec_struct;
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
The following functions set and get the required precision and
|
The following functions set and get the required precision and
|
||||||
range. ~precision~ is an integer between 2 and 53, and ~range~ is an
|
range. ~precision~ is an integer between 2 and 53, and ~range~ is an
|
||||||
integer between 2 and 11.
|
integer between 2 and 11.
|
||||||
@ -180,7 +180,7 @@ int qmckl_get_numprec_precision(const qmckl_context context) {
|
|||||||
return ctx->numprec.precision;
|
return ctx->numprec.precision;
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
# Fortran interface
|
# Fortran interface
|
||||||
#+begin_src f90 :tangle (eval fh_func)
|
#+begin_src f90 :tangle (eval fh_func)
|
||||||
interface
|
interface
|
||||||
@ -193,7 +193,7 @@ int qmckl_get_numprec_precision(const qmckl_context context) {
|
|||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
* Range
|
* Range
|
||||||
|
|
||||||
~qmckl_set_numprec_range~ modifies the parameter for the numerical
|
~qmckl_set_numprec_range~ modifies the parameter for the numerical
|
||||||
range in a given context.
|
range in a given context.
|
||||||
|
|
||||||
|
|||||||
@ -1,5 +1,5 @@
|
|||||||
#+TITLE: Testing
|
#+TITLE: Testing
|
||||||
#+SETUPFILE: ../docs/theme.setup
|
#+SETUPFILE: ../tools/theme.setup
|
||||||
|
|
||||||
* QMCkl test :noexport:
|
* QMCkl test :noexport:
|
||||||
|
|
||||||
@ -8,7 +8,7 @@
|
|||||||
|
|
||||||
First, we use a script to find the list of all the generated test files:
|
First, we use a script to find the list of all the generated test files:
|
||||||
#+NAME: test-files
|
#+NAME: test-files
|
||||||
#+begin_src sh :exports none
|
#+begin_src sh :exports none
|
||||||
FILES=$(cat table_of_contents)
|
FILES=$(cat table_of_contents)
|
||||||
grep begin_src $FILES \
|
grep begin_src $FILES \
|
||||||
| grep c_test \
|
| grep c_test \
|
||||||
@ -48,7 +48,7 @@ echo "#+end_src"
|
|||||||
MunitResult test_qmckl_distance();
|
MunitResult test_qmckl_distance();
|
||||||
#+end_src
|
#+end_src
|
||||||
:end:
|
:end:
|
||||||
|
|
||||||
and the required function calls:
|
and the required function calls:
|
||||||
#+begin_src sh :var files=test-files :exports output :results drawer
|
#+begin_src sh :var files=test-files :exports output :results drawer
|
||||||
echo "#+NAME: calls"
|
echo "#+NAME: calls"
|
||||||
@ -60,7 +60,7 @@ do
|
|||||||
done
|
done
|
||||||
echo "#+end_src"
|
echo "#+end_src"
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
#+RESULTS:
|
#+RESULTS:
|
||||||
:results:
|
:results:
|
||||||
#+NAME: calls
|
#+NAME: calls
|
||||||
@ -78,7 +78,7 @@ echo "#+end_src"
|
|||||||
allocations with ~mtrace~. Memory allocations will be traced in the
|
allocations with ~mtrace~. Memory allocations will be traced in the
|
||||||
file specified by the ~MALLOC_TRACE~ environment variable.
|
file specified by the ~MALLOC_TRACE~ environment variable.
|
||||||
|
|
||||||
#+begin_src c :comments link :noweb yes :tangle test_qmckl.c
|
#+begin_src c :comments link :noweb yes :tangle test_qmckl.c
|
||||||
#include "qmckl.h"
|
#include "qmckl.h"
|
||||||
#include "munit.h"
|
#include "munit.h"
|
||||||
#include "mcheck.h"
|
#include "mcheck.h"
|
||||||
@ -97,10 +97,10 @@ int main(int argc, char* argv[MUNIT_ARRAY_PARAM(argc + 1)]) {
|
|||||||
(char*) "", test_suite_tests, NULL, 1, MUNIT_SUITE_OPTION_NONE
|
(char*) "", test_suite_tests, NULL, 1, MUNIT_SUITE_OPTION_NONE
|
||||||
};
|
};
|
||||||
|
|
||||||
|
|
||||||
int result = munit_suite_main(&test_suite, (void*) "µnit", argc, argv);
|
int result = munit_suite_main(&test_suite, (void*) "µnit", argc, argv);
|
||||||
muntrace();
|
muntrace();
|
||||||
return result;
|
return result;
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
|||||||
@ -167,7 +167,10 @@ endif
|
|||||||
.PHONY: clean shared static doc all check install uninstall
|
.PHONY: clean shared static doc all check install uninstall
|
||||||
.SECONDARY: # Needed to keep the produced C and Fortran files
|
.SECONDARY: # Needed to keep the produced C and Fortran files
|
||||||
|
|
||||||
$(shared_lib) $(static_lib) install uninstall: $(qmckl_h) $(qmckl_f) Makefile.generated
|
$(shared_lib) $(static_lib): $(qmckl_h) $(qmckl_f) Makefile.generated
|
||||||
|
$(MAKE) -f Makefile.generated $@
|
||||||
|
|
||||||
|
install uninstall: Makefile.generated
|
||||||
$(MAKE) -f Makefile.generated $@
|
$(MAKE) -f Makefile.generated $@
|
||||||
|
|
||||||
$(qmckl_f) $(qmckl_h): Makefile.generated
|
$(qmckl_f) $(qmckl_h): Makefile.generated
|
||||||
@ -180,6 +183,12 @@ all: shared static doc check
|
|||||||
check: $(static_lib)
|
check: $(static_lib)
|
||||||
$(MAKE) -f Makefile.generated check
|
$(MAKE) -f Makefile.generated check
|
||||||
|
|
||||||
|
cppcheck:
|
||||||
|
cppcheck \
|
||||||
|
--addon=cert \
|
||||||
|
--enable=warning,style,performance,portability,information \
|
||||||
|
qmckl_*.c
|
||||||
|
|
||||||
doc: $(ORG_SOURCE_FILES)
|
doc: $(ORG_SOURCE_FILES)
|
||||||
$(QMCKL_ROOT)/tools/build_doc.sh
|
$(QMCKL_ROOT)/tools/build_doc.sh
|
||||||
|
|
||||||
@ -191,10 +200,10 @@ clean:
|
|||||||
Makefile.generated *.html *.txt
|
Makefile.generated *.html *.txt
|
||||||
|
|
||||||
veryclean: clean FORCE
|
veryclean: clean FORCE
|
||||||
- $(RM) $(QMCKL_ROOT)/docs/*.html \
|
- $(RM) $(QMCKL_ROOT)/share/doc/qmckl/html/*.html \
|
||||||
$(QMCKL_ROOT)/docs/*.txt
|
$(QMCKL_ROOT)/share/doc/qmckl/text/*.txt
|
||||||
|
|
||||||
Makefile.generated: Makefile $(QMCKL_ROOT)/tools/create_makefile.sh $(ORG_SOURCE_FILES)
|
Makefile.generated: Makefile $(QMCKL_ROOT)/tools/create_makefile.sh $(ORG_SOURCE_FILES) ../tools/Building.org
|
||||||
$(QMCKL_ROOT)/tools/create_makefile.sh
|
$(QMCKL_ROOT)/tools/create_makefile.sh
|
||||||
|
|
||||||
|
|
||||||
@ -361,15 +370,29 @@ check: test_qmckl test_qmckl_shared
|
|||||||
clean:
|
clean:
|
||||||
\$(RM) -- *.o *.mod \$(shared_lib) \$(static_lib) test_qmckl
|
\$(RM) -- *.o *.mod \$(shared_lib) \$(static_lib) test_qmckl
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
install:
|
install:
|
||||||
install -d \$(prefix)/lib
|
install -d \$(prefix)/lib
|
||||||
install -d \$(prefix)/include
|
install -d \$(prefix)/include
|
||||||
install -d \$(prefix)/share/qmckl/fortran
|
install -d \$(prefix)/share/qmckl/fortran
|
||||||
install -d \$(prefix)/man
|
install -d \$(prefix)/share/doc/qmckl/html/
|
||||||
install \$(shared_lib) \$(prefix)/lib
|
install -d \$(prefix)/share/doc/qmckl/text/
|
||||||
install \$(static_lib) \$(prefix)/lib
|
install \$(shared_lib) \$(prefix)/lib
|
||||||
install \$(qmckl_h) \$(prefix)/include
|
install \$(static_lib) \$(prefix)/lib
|
||||||
install \$(qmckl_f) \$(prefix)/share/qmckl/fortran
|
install \$(qmckl_h) \$(prefix)/include
|
||||||
|
install \$(qmckl_f) \$(prefix)/share/qmckl/fortran
|
||||||
|
install \$(QMCKL_ROOT)/share/doc/qmckl/html/*.html \$(prefix)/share/doc/qmckl/html/
|
||||||
|
install \$(QMCKL_ROOT)/share/doc/qmckl/html/*.css \$(prefix)/share/doc/qmckl/html/
|
||||||
|
install \$(QMCKL_ROOT)/share/doc/qmckl/text/*.txt \$(prefix)/share/doc/qmckl/text/
|
||||||
|
|
||||||
|
uninstall:
|
||||||
|
rm \$(prefix)/lib/libqmckl.so
|
||||||
|
rm \$(prefix)/lib/libqmckl.a
|
||||||
|
rm \$(prefix)/include/qmckl.h
|
||||||
|
rm -rf \$(prefix)/share/qmckl/
|
||||||
|
rm -rf \$(prefix)/share/doc/qmckl/
|
||||||
|
|
||||||
.SUFFIXES: .c .f90 .o
|
.SUFFIXES: .c .f90 .o
|
||||||
|
|
||||||
@ -379,7 +402,7 @@ install:
|
|||||||
.f90.o: qmckl_f.o
|
.f90.o: qmckl_f.o
|
||||||
\$(FC) \$(FFLAGS) -c \$*.f90 -o \$*.o
|
\$(FC) \$(FFLAGS) -c \$*.f90 -o \$*.o
|
||||||
|
|
||||||
.PHONY: check clean all
|
.PHONY: check cppcheck clean all
|
||||||
EOF
|
EOF
|
||||||
|
|
||||||
#+end_src
|
#+end_src
|
||||||
@ -495,9 +518,9 @@ EOF
|
|||||||
First define readonly global variables.
|
First define readonly global variables.
|
||||||
|
|
||||||
#+begin_src bash :noweb yes
|
#+begin_src bash :noweb yes
|
||||||
readonly DOCS=${QMCKL_ROOT}/docs/
|
readonly DOCS=${QMCKL_ROOT}/share/doc/qmckl/
|
||||||
readonly SRC=${QMCKL_ROOT}/src/
|
readonly SRC=${QMCKL_ROOT}/src/
|
||||||
readonly HTMLIZE=${DOCS}/htmlize.el
|
readonly HTMLIZE=${DOCS}/html/htmlize.el
|
||||||
readonly CONFIG_DOC=${QMCKL_ROOT}/tools/config_doc.el
|
readonly CONFIG_DOC=${QMCKL_ROOT}/tools/config_doc.el
|
||||||
readonly CONFIG_TANGLE=${QMCKL_ROOT}/tools/config_tangle.el
|
readonly CONFIG_TANGLE=${QMCKL_ROOT}/tools/config_tangle.el
|
||||||
#+end_src
|
#+end_src
|
||||||
@ -513,7 +536,7 @@ function check_preconditions()
|
|||||||
exit 1
|
exit 1
|
||||||
fi
|
fi
|
||||||
|
|
||||||
for dir in ${DOCS} ${SRC}
|
for dir in ${DOCS}/html ${DOCS}/text ${SRC}
|
||||||
do
|
do
|
||||||
if [[ ! -d ${dir} ]]
|
if [[ ! -d ${dir} ]]
|
||||||
then
|
then
|
||||||
@ -543,7 +566,7 @@ function install_htmlize()
|
|||||||
local repo="emacs-htmlize"
|
local repo="emacs-htmlize"
|
||||||
|
|
||||||
[[ -f ${HTMLIZE} ]] || (
|
[[ -f ${HTMLIZE} ]] || (
|
||||||
cd ${DOCS}
|
cd ${DOCS}/html
|
||||||
git clone ${url} \
|
git clone ${url} \
|
||||||
&& cp ${repo}/htmlize.el ${HTMLIZE} \
|
&& cp ${repo}/htmlize.el ${HTMLIZE} \
|
||||||
&& rm -rf ${repo}
|
&& rm -rf ${repo}
|
||||||
@ -564,7 +587,8 @@ function extract_doc()
|
|||||||
local org=$1
|
local org=$1
|
||||||
local local_html=${SRC}/${org%.org}.html
|
local local_html=${SRC}/${org%.org}.html
|
||||||
local local_text=${SRC}/${org%.org}.txt
|
local local_text=${SRC}/${org%.org}.txt
|
||||||
local html=${DOCS}/${org%.org}.html
|
local html=${DOCS}/html/${org%.org}.html
|
||||||
|
local text=${DOCS}/text/${org%.org}.txt
|
||||||
|
|
||||||
if [[ -f ${html} && ${org} -ot ${html} ]]
|
if [[ -f ${html} && ${org} -ot ${html} ]]
|
||||||
then
|
then
|
||||||
@ -577,7 +601,8 @@ function extract_doc()
|
|||||||
--load ${CONFIG_TANGLE} \
|
--load ${CONFIG_TANGLE} \
|
||||||
-f org-html-export-to-html \
|
-f org-html-export-to-html \
|
||||||
-f org-ascii-export-to-ascii
|
-f org-ascii-export-to-ascii
|
||||||
mv ${local_html} ${local_text} ${DOCS}
|
mv ${local_html} ${DOCS}/html
|
||||||
|
mv ${local_text} ${DOCS}/text
|
||||||
|
|
||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
@ -605,7 +630,7 @@ function main() {
|
|||||||
|
|
||||||
if [[ $? -eq 0 ]]
|
if [[ $? -eq 0 ]]
|
||||||
then
|
then
|
||||||
cd ${DOCS}
|
cd ${DOCS}/html
|
||||||
rm -f index.html
|
rm -f index.html
|
||||||
ln README.html index.html
|
ln README.html index.html
|
||||||
exit 0
|
exit 0
|
||||||
|
|||||||
@ -7,9 +7,9 @@
|
|||||||
# First define readonly global variables.
|
# First define readonly global variables.
|
||||||
|
|
||||||
|
|
||||||
readonly DOCS=${QMCKL_ROOT}/docs/
|
readonly DOCS=${QMCKL_ROOT}/share/doc/qmckl/
|
||||||
readonly SRC=${QMCKL_ROOT}/src/
|
readonly SRC=${QMCKL_ROOT}/src/
|
||||||
readonly HTMLIZE=${DOCS}/htmlize.el
|
readonly HTMLIZE=${DOCS}/html/htmlize.el
|
||||||
readonly CONFIG_DOC=${QMCKL_ROOT}/tools/config_doc.el
|
readonly CONFIG_DOC=${QMCKL_ROOT}/tools/config_doc.el
|
||||||
readonly CONFIG_TANGLE=${QMCKL_ROOT}/tools/config_tangle.el
|
readonly CONFIG_TANGLE=${QMCKL_ROOT}/tools/config_tangle.el
|
||||||
|
|
||||||
@ -26,7 +26,7 @@ function check_preconditions()
|
|||||||
exit 1
|
exit 1
|
||||||
fi
|
fi
|
||||||
|
|
||||||
for dir in ${DOCS} ${SRC}
|
for dir in ${DOCS}/html ${DOCS}/text ${SRC}
|
||||||
do
|
do
|
||||||
if [[ ! -d ${dir} ]]
|
if [[ ! -d ${dir} ]]
|
||||||
then
|
then
|
||||||
@ -57,7 +57,7 @@ function install_htmlize()
|
|||||||
local repo="emacs-htmlize"
|
local repo="emacs-htmlize"
|
||||||
|
|
||||||
[[ -f ${HTMLIZE} ]] || (
|
[[ -f ${HTMLIZE} ]] || (
|
||||||
cd ${DOCS}
|
cd ${DOCS}/html
|
||||||
git clone ${url} \
|
git clone ${url} \
|
||||||
&& cp ${repo}/htmlize.el ${HTMLIZE} \
|
&& cp ${repo}/htmlize.el ${HTMLIZE} \
|
||||||
&& rm -rf ${repo}
|
&& rm -rf ${repo}
|
||||||
@ -79,7 +79,8 @@ function extract_doc()
|
|||||||
local org=$1
|
local org=$1
|
||||||
local local_html=${SRC}/${org%.org}.html
|
local local_html=${SRC}/${org%.org}.html
|
||||||
local local_text=${SRC}/${org%.org}.txt
|
local local_text=${SRC}/${org%.org}.txt
|
||||||
local html=${DOCS}/${org%.org}.html
|
local html=${DOCS}/html/${org%.org}.html
|
||||||
|
local text=${DOCS}/text/${org%.org}.txt
|
||||||
|
|
||||||
if [[ -f ${html} && ${org} -ot ${html} ]]
|
if [[ -f ${html} && ${org} -ot ${html} ]]
|
||||||
then
|
then
|
||||||
@ -92,7 +93,8 @@ function extract_doc()
|
|||||||
--load ${CONFIG_TANGLE} \
|
--load ${CONFIG_TANGLE} \
|
||||||
-f org-html-export-to-html \
|
-f org-html-export-to-html \
|
||||||
-f org-ascii-export-to-ascii
|
-f org-ascii-export-to-ascii
|
||||||
mv ${local_html} ${local_text} ${DOCS}
|
mv ${local_html} ${DOCS}/html
|
||||||
|
mv ${local_text} ${DOCS}/text
|
||||||
|
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -121,7 +123,7 @@ function main() {
|
|||||||
|
|
||||||
if [[ $? -eq 0 ]]
|
if [[ $? -eq 0 ]]
|
||||||
then
|
then
|
||||||
cd ${DOCS}
|
cd ${DOCS}/html
|
||||||
rm -f index.html
|
rm -f index.html
|
||||||
ln README.html index.html
|
ln README.html index.html
|
||||||
exit 0
|
exit 0
|
||||||
|
|||||||
@ -117,15 +117,29 @@ check: test_qmckl test_qmckl_shared
|
|||||||
clean:
|
clean:
|
||||||
\$(RM) -- *.o *.mod \$(shared_lib) \$(static_lib) test_qmckl
|
\$(RM) -- *.o *.mod \$(shared_lib) \$(static_lib) test_qmckl
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
install:
|
install:
|
||||||
install -d \$(prefix)/lib
|
install -d \$(prefix)/lib
|
||||||
install -d \$(prefix)/include
|
install -d \$(prefix)/include
|
||||||
install -d \$(prefix)/share/qmckl/fortran
|
install -d \$(prefix)/share/qmckl/fortran
|
||||||
install -d \$(prefix)/man
|
install -d \$(prefix)/share/doc/qmckl/html/
|
||||||
install \$(shared_lib) \$(prefix)/lib
|
install -d \$(prefix)/share/doc/qmckl/text/
|
||||||
install \$(static_lib) \$(prefix)/lib
|
install \$(shared_lib) \$(prefix)/lib
|
||||||
install \$(qmckl_h) \$(prefix)/include
|
install \$(static_lib) \$(prefix)/lib
|
||||||
install \$(qmckl_f) \$(prefix)/share/qmckl/fortran
|
install \$(qmckl_h) \$(prefix)/include
|
||||||
|
install \$(qmckl_f) \$(prefix)/share/qmckl/fortran
|
||||||
|
install \$(QMCKL_ROOT)/share/doc/qmckl/html/*.html \$(prefix)/share/doc/qmckl/html/
|
||||||
|
install \$(QMCKL_ROOT)/share/doc/qmckl/html/*.css \$(prefix)/share/doc/qmckl/html/
|
||||||
|
install \$(QMCKL_ROOT)/share/doc/qmckl/text/*.txt \$(prefix)/share/doc/qmckl/text/
|
||||||
|
|
||||||
|
uninstall:
|
||||||
|
rm \$(prefix)/lib/libqmckl.so
|
||||||
|
rm \$(prefix)/lib/libqmckl.a
|
||||||
|
rm \$(prefix)/include/qmckl.h
|
||||||
|
rm -rf \$(prefix)/share/qmckl/
|
||||||
|
rm -rf \$(prefix)/share/doc/qmckl/
|
||||||
|
|
||||||
.SUFFIXES: .c .f90 .o
|
.SUFFIXES: .c .f90 .o
|
||||||
|
|
||||||
@ -135,5 +149,5 @@ install:
|
|||||||
.f90.o: qmckl_f.o
|
.f90.o: qmckl_f.o
|
||||||
\$(FC) \$(FFLAGS) -c \$*.f90 -o \$*.o
|
\$(FC) \$(FFLAGS) -c \$*.f90 -o \$*.o
|
||||||
|
|
||||||
.PHONY: check clean all
|
.PHONY: check cppcheck clean all
|
||||||
EOF
|
EOF
|
||||||
|
|||||||
Loading…
Reference in New Issue
Block a user