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Minor updates (configure in install/ etc) 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5990 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2009-10-01 19:28:32 +00:00
parent 34a0670cfe
commit e3b4da007c
2 changed files with 22 additions and 16 deletions
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5
Doc/developer_man.tex
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@ -126,8 +126,9 @@ The "configure" script is generated from its source file
"configure.ac" by the GNU Autoconf utility
(http://www.gnu.org/software/autoconf/). Don't edit "configure"
directly: whenever it gets regenerated, your changes will be lost.
Instead, edit "configure.ac", then run "autoconf" to regenerate
"configure". If you want to keep the old "configure", make a copy
Instead, go to the "install/" directory, edit "configure.ac",
then run "autoconf" to regenerate "configure". If you want
to keep the old "configure", make a copy
first.
GNU Autoconf is installed by default on most Unix/Linux systems. If

33
Doc/user_guide.tex
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@ -471,7 +471,9 @@ detailed instructions below.
\subsection{\texttt{configure}}
To install the \qe\ source package, run the \texttt{configure}
script. It will (try to) detect compilers and libraries available on
script. This is actually a wrapper tp the true \texttt{configure},
located in the \texttt{install/} subdirectory. \texttt{configure}
will (try to) detect compilers and libraries available on
your machine, and set up things accordingly. Presently it is expected
to work on most Linux 32- and 64-bit PCs (all Intel and AMD CPUs), PC
clusters, IBM SP machines, SGI Origin and Altix, some HP-Compaq Alpha
@ -486,17 +488,17 @@ SX6 on a PC).
Specifically, \texttt{configure} generates the following files:
\begin{verbatim}
make.sys: compilation rules and flags
configure.msg: a report of the configuration run
include/fft_defs.h: defines fortran variable for C pointer
include/c_defs.h: defines C to fortran calling convention
and a few more things used by C files
install/make.sys: compilation rules and flags
install/configure.msg: a report of the configuration run
include/fft_defs.h: defines fortran variable for C pointer
include/c_defs.h: defines C to fortran calling convention
and a few more things used by C files
\end{verbatim}
\texttt{configure.msg} is only used by \texttt{configure} to print its final
report and is not needed for compilation. NOTA BENE: unlike previous
versions, \texttt{configure} no longer runs the \texttt{makedeps.sh}
shell script that updates dependencies. If you modify the program
sources, run \texttt{./makedeps.sh} or type \texttt{make depend}
sources, run \texttt{./install//makedeps.sh} or type \texttt{make depend}
to update files \texttt{make.depend} in the various subdirectories.
You should always be able to compile the \qe\ suite
@ -695,13 +697,14 @@ For the latter two files, follow the explanations in
"include/defs.h.README".
If \texttt{configure} has run till the end, you should need only to
edit \texttt{make.sys}. A few templates (each for a different machine type)
edit \texttt{install/make.sys}. A few templates (each for a different
machine type)
are provided in the install/ directory: they have names of the
form \texttt{Make.system}, where "system" is a string identifying the
architecture and compiler.
Obsolete: if you have the Intel compiler ifc v.6 or earlier, you will have to
run the script \texttt{./ifcmods.sh}.
run the script \texttt{./install/ifcmods.sh}.
Most likely (and even more so if there isn't an exact match to your
machine type), you'll have to tweak make.sys by hand. In particular,
@ -710,7 +713,7 @@ specify the full list of libraries that you intend to link to.
{\em NOTA BENE}:
If you modify the program sources, run the
\texttt{makedeps.sh} script or type \texttt{make depend}
\texttt{install/makedeps.sh} script or type \texttt{make depend}
to update files \texttt{make.depend} in the various
subdirectories.
@ -791,7 +794,8 @@ The codes for data postprocessing in PP/ are:
\item pmw.x generates Poor Man's Wannier functions, to be used in
DFT+U calculations
\item pw2casino.x: interface with CASINO code for Quantum Monte Carlo
calculation (http://www.tcm.phy.cam.ac.uk/\~{}mdt26/casino.html).
calculation (http://www.tcm.phy.cam.ac.uk/\~{}mdt26/casino.html).
See the header of PP/pw2casino.f90 for instructions on how to use it.
\end{itemize}
The utility programs in pwtools/ are:
\begin{itemize}
@ -2836,9 +2840,10 @@ type of DFT is read from PP files and it is checked that the same DFT
is read from all PPs. If this does not hold, the code stops with the
above error message.
If you really want to use PPs generated with different DFT, or to perform
a calculation with a DFT that differs from what used in PP generation,
change the appropriate field in the PP file(s), at your own risk.
If you really want to use PPs generated with different DFT approximations,
or to perform a calculation with a DFT that differs from what used in PP
generation: use input variable \texttt{input\_dft} to force the usage of
the DFT you like. Use at your own risk.
\subsection{pw.x stops with error in cdiaghg or rdiaghg}
Possible reasons for such behavior are not always clear, but they