Add diagram of simulation cell and example of DSL syntax.

diff --git a/.gitignore b/.gitignore
index 8ae8e9d52eeeb99da021908bb6593d27a74e3897..8138dbcc3c86cc494f9bc59d38a6acff9d365a89 100644 (file)
--- a/.gitignore
+++ b/.gitignore
@@ -12,3 +12,4 @@
 /*.toc
 /code/*.tex
 /images-dot/*.tex
+/images-svg/*.pdf

diff --git a/Makefile b/Makefile
index bbbf133b915d18032e2524065c47226367c79824..228e24c9566e8c1131ac4aeec385e9a8cf753dff 100644 (file)
--- a/Makefile
+++ b/Makefile
@@ -7,6 +7,7 @@ SVG_OUTPUTS=${patsubst %.svg,%.pdf,$(SVG_SOURCES)}
 CODE_FOLDER=code
 CODE_F90_TEX_FILES=${patsubst %.F90,%.tex,$(wildcard $(CODE_FOLDER)/*.F90)}
 CODE_UFL_TEX_FILES=${patsubst %.ufl,%.tex,$(wildcard $(CODE_FOLDER)/*.ufl)}
+CODE_RAW_FILES=$(wildcard $(CODE_FOLDER)/*.ofl)
 CODE_TEX_FILES=$(CODE_F90_TEX_FILES) $(CODE_UFL_TEX_FILES)
 
 DOT_FOLDER=images-dot
@@ -28,7 +29,7 @@ display-4up: presentation-4up.pdf
 presentation-4up.pdf: presentation.pdf
        pdfnup --nup 2x2 --a4paper --scale 0.95 --frame true presentation.pdf -o presentation-4up.pdf
 
-presentation.pdf: $(IMAGE_FILES) $(SVG_OUTPUTS) $(CODE_TEX_FILES) $(DOT_TEX_FILES) $(wildcard *.tex *.sty) pygments.sty
+presentation.pdf: $(IMAGE_FILES) $(SVG_OUTPUTS) $(CODE_TEX_FILES) $(CODE_RAW_FILES) $(DOT_TEX_FILES) $(wildcard *.tex *.sty) pygments.sty
        pdflatex -draftmode presentation &&\
        while(pdflatex presentation | tee $(PDFLATEX_OUTPUT_LOG) && grep "Rerun to get cross-references right" $(PDFLATEX_OUTPUT_LOG)); do true; done &&\
        rm -f $(PDFLATEX_OUTPUT_LOG)

diff --git a/code/density_on_dbl_grid.ofl b/code/density_on_dbl_grid.ofl
new file mode 100644 (file)
index 0000000..506af46
--- /dev/null
+++ b/code/density_on_dbl_grid.ofl
@@ -0,0 +1,23 @@
+# Parameter information
+Function[SpinIndex] density_dbl
+Real[SpinIndex, FunctionIndex, FunctionIndex] denskern
+Real[FunctionIndex, FunctionIndex] overlap
+Function[FunctionIndex] ngwfs
+SpinIndex spin
+FunctionIndex alpha, beta
+
+# Computation
+density_dbl[spin] = sum(ngwfs[alpha]*sum(denskern[spin, alpha, beta] * ngwfs[beta], beta), alpha)
+
+# Implementation specific
+target ONETEP
+Variable density_dbl    = fortran_param with name("density_dbl"), type(double(a,b,c,d)), 
+                          space(psinc_fine_grid(a,b,c)), indexed(spin(d))
+Variable denskern       = fortran_param with name("denskern"), type(spam3(a)), 
+                          indexed(direction(a) * row * col)
+Variable overlap        = fortran_param with name("overlap"), type(spam3)
+Parameter ngwf_basis    = fortran_param with name("ngwf_basis"), type(func_basis)
+Parameter ngwfs_on_grid = fortran_param with name("ngwfs_on_grid"), type(double(:))
+Variable ngwfs          = ppd_function_set with data(ngwfs_on_grid), basis(ngwf_basis)
+OutputFunction output   = fortran_function with name("density_on_dbl_grid"),
+                          params(density_dbl, denskern, overlap, ngwfs_on_grid, ngwf_basis)

diff --git a/images-svg/simulation_cell.svg b/images-svg/simulation_cell.svg
new file mode 100644 (file)
index 0000000..77d328d
--- /dev/null
+++ b/images-svg/simulation_cell.svg
@@ -0,0 +1,416 @@
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diff --git a/presentation.tex b/presentation.tex
index 17059bb2da8a104e9b8350335c009a89180c652c..e5b4927a39d7b9c11346188c5cc0aef96329bbb2 100644 (file)
--- a/presentation.tex
+++ b/presentation.tex
@@ -346,7 +346,7 @@ of distinct patterns.
 
 \frametitle{Variability in ONETEP}
 
-Calculations in ONETEP typically computer either:
+Calculations in ONETEP typically compute either:
 
 \begin{enumerate}
 
@@ -380,7 +380,7 @@ ways. These include:
 
 \item Up-sampling fields.
 \item Down-sampling fields.
-\item Computing gradients operations in momentum space.
+\item Computing gradient operations in momentum space.
 
 \end{itemize}
 
@@ -402,18 +402,63 @@ ways. These include:
 \item Down-sampling involves discarding parts of the frequency decomposition
   returned by an FFT (the high-frequency components). 
 
-\item Often, the region being transformed by an FFT is filled with mostly zeros.
+\item Quite often, a region needing to be upsampled is filled with mostly zeros,
+although the output may be dense and completely fill an FFT box.
 
 \end{itemize}
 
+}
+
+\frame{
+
+\frametitle{Sparsity in the simulation cell}
+
 \centering
-%\resizebox{0.5\linewidth}{!}{\includegraphics{images/fftbox}}
 
-\footnote{Skylaris, Mostofi, Haynes, Pickard \& Payne, 2001, "Accurate kinetic
-energy evaluation in electronic structure calculations with localized functions
-on a real space grid".}
+\resizebox{\textwidth}{!}{
+\includegraphics{images-svg/simulation_cell}
+}
 
 }
+
+
+\frame{
+
+\frametitle{Our new approach}
+
+\begin{itemize}
+
+\item We have developed a Haskell implementation that parses a refined DSL that
+  was developed at one ONETEP masterclass.
+
+\item One of the hardest parts is developing a syntax that permits a reasonably
+  flexible mapping from the abstractly defined operands to the specific data
+  structures used within ONETEP.
+
+\item Our intent is to ``pattern match'' on the calculation to generate code
+  with a structure similar to the optimised implementations used in ONETEP.
+
+\item Within the generated code, we will look at how to compose the component
+  Fourier transforms to reduce computation.
+
+\end{itemize}
+
+}
+
+\frame{
+
+\frametitle{Current DSL syntax}
+
+\resizebox{\textwidth}{!}{
+\begin{minipage}{1.6\textwidth}
+\begin{alltt}
+\input{code/density_on_dbl_grid.ofl}
+\end{alltt}
+\end{minipage}
+}
+
+}
+
 \end{document}