mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-07-27 13:17:25 +02:00
Merge branch 'master' of gitlab.com:scemama/qmcchem
This commit is contained in:
commit
7aa1ee504d
2
.gitignore
vendored
2
.gitignore
vendored
@ -8,4 +8,4 @@ make.config
|
||||
src/ZMQ/f77_zmq.h
|
||||
ezfio_config/properties.config
|
||||
bin/
|
||||
|
||||
*.mod
|
||||
|
||||
6
.gitmodules
vendored
Normal file
6
.gitmodules
vendored
Normal file
@ -0,0 +1,6 @@
|
||||
[submodule "EZFIO"]
|
||||
path = EZFIO
|
||||
url = https://gitlab.com/scemama/EZFIO.git
|
||||
[submodule "f77_zmq"]
|
||||
path = f77_zmq
|
||||
url = https://github.com/zeromq/f77_zmq.git
|
||||
1
EZFIO
Submodule
1
EZFIO
Submodule
@ -0,0 +1 @@
|
||||
Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c
|
||||
11
Makefile
11
Makefile
@ -1,3 +1,14 @@
|
||||
# QMC=Chem
|
||||
|
||||
FC = gfortran
|
||||
LIBS =
|
||||
CPPFLAGS =
|
||||
LDFLAGS=
|
||||
|
||||
ZMQ_LIBS = -lzmq
|
||||
ZMQ_LDFLAGS =
|
||||
ZMQ_CPPFLAGS =
|
||||
|
||||
include make.config
|
||||
|
||||
|
||||
|
||||
76
Makefile.am
Normal file
76
Makefile.am
Normal file
@ -0,0 +1,76 @@
|
||||
# QMC=Chem
|
||||
|
||||
FC = @FC@
|
||||
LIBS = @LIBS@
|
||||
CPPFLAGS = @CPPFLAGS@
|
||||
LDFLAGS= @LDFLAGS@
|
||||
|
||||
ZMQ_LIBS = @ZMQ_LIBS@
|
||||
ZMQ_LDFLAGS = @ZMQ_LDFLAGS@
|
||||
ZMQ_CPPFLAGS = @ZMQ_CPPFLAGS@
|
||||
|
||||
|
||||
|
||||
default_target: all
|
||||
|
||||
.phony: clean always
|
||||
|
||||
clean:
|
||||
./scripts/clean.sh
|
||||
|
||||
# put all files of PROPERTIES here
|
||||
# --------------------------------
|
||||
|
||||
ezfio_config/properties.config ocaml/Property.ml: scripts/create_properties_python.py src/PROPERTIES/properties.irp.f src/PROPERTIES/properties_energy.irp.f src/PROPERTIES/properties_general.irp.f src/irpf90.make
|
||||
bash -c "source qmcchemrc ; exec python2 ./scripts/create_properties_ezfio.py"
|
||||
|
||||
# EZFIO
|
||||
# -----
|
||||
|
||||
build lib/libezfio.a lib/libezfio_irp.a EZFIO/lib/libezfio.a EZFIO/lib/libezfio_irp.a EZFIO/Ocaml/ezfio.ml EZFIO/Python/ezfio.py: ezfio_config/qmc.config ezfio_config/properties.config make.config scripts/create_properties_ezfio.py src/tags src/irpf90_entities src/irpf90.make src/irpf90.make
|
||||
./scripts/compile_ezfio.sh
|
||||
|
||||
|
||||
# Fortran executables
|
||||
# -------------------
|
||||
|
||||
|
||||
always: /dev/null
|
||||
|
||||
src/tags src/irpf90_entities src/irpf90.make: make.config always
|
||||
./scripts/compile_irpf90.sh
|
||||
|
||||
src/MAIN/qmc src/MAIN/vmc_test src/MAIN/qmc_create_walkers src/MAIN/qmcchem_info: lib/libezfio.a lib/libezfio_irp.a src/tags src/irpf90_entities src/irpf90.make src/irpf90.make
|
||||
./scripts/compile_src.sh
|
||||
|
||||
# OCaml
|
||||
# -----
|
||||
|
||||
ocaml/qmcchem: EZFIO/Ocaml/ezfio.ml $(wildcard ocaml/*.ml)
|
||||
./scripts/compile_ocaml.sh
|
||||
|
||||
# Archive
|
||||
# -------
|
||||
|
||||
qmcchem.tar.gz: all
|
||||
git archive --format tar.gz HEAD --prefix "QmcChem/" -7 -o qmcchem.tar.gz
|
||||
|
||||
|
||||
# Binaries
|
||||
# --------
|
||||
|
||||
bin/qmc: src/MAIN/qmc
|
||||
cp src/MAIN/qmc bin/
|
||||
|
||||
bin/qmcchem_info: src/MAIN/qmcchem_info
|
||||
cp src/MAIN/qmcchem_info bin/
|
||||
|
||||
bin/qmc_create_walkers: src/MAIN/qmc_create_walkers
|
||||
cp src/MAIN/qmc_create_walkers bin/
|
||||
|
||||
bin/qmcchem: ocaml/qmcchem
|
||||
cp ocaml/qmcchem bin/
|
||||
|
||||
all: bin/qmc bin/qmcchem_info bin/qmc_create_walkers bin/qmcchem
|
||||
|
||||
|
||||
57
configure.ac
Normal file
57
configure.ac
Normal file
@ -0,0 +1,57 @@
|
||||
# -*- Autoconf -*-
|
||||
# Process this file with autoconf to produce a configure script.
|
||||
|
||||
AC_PREREQ([2.69])
|
||||
|
||||
AC_INIT([QMC=Chem], [2.0.0], [https://gitlab.com/scemama/qmcchem/-/issues/new])
|
||||
AM_INIT_AUTOMAKE([foreign subdir-objects silent-rules])
|
||||
|
||||
AC_CONFIG_SRCDIR([README.md])
|
||||
AC_CONFIG_MACRO_DIR([m4])
|
||||
AC_CONFIG_HEADERS([include/config.h])
|
||||
|
||||
# Checks for programs.
|
||||
AC_PROG_AWK
|
||||
AC_PROG_CC
|
||||
AC_PROG_INSTALL
|
||||
AC_PROG_LN_S
|
||||
AC_PROG_MAKE_SET
|
||||
AX_PROG_IRPF90
|
||||
|
||||
# Fortran compiler checks
|
||||
AC_PROG_FC([ifort gfortran])
|
||||
AC_FC_LINE_LENGTH([512])
|
||||
|
||||
|
||||
# Checks for libraries.
|
||||
AX_ZMQ([4.0], [], [ AC_MSG_ERROR([Please install ZeroMQ >= 4.0]) ])
|
||||
AX_BLAS()
|
||||
AX_LAPACK()
|
||||
|
||||
# Required by EZFIO
|
||||
AC_CHECK_FUNCS([mkdir strerror])
|
||||
AC_TYPE_SIZE_T
|
||||
|
||||
# Required by OCaml C bindings
|
||||
AC_CHECK_FUNCS([inet_ntoa])
|
||||
AC_CHECK_FUNCS([memset])
|
||||
AC_CHECK_FUNCS([socket])
|
||||
AC_CHECK_HEADERS([arpa/inet.h netinet/in.h sys/ioctl.h sys/socket.h])
|
||||
|
||||
# Required by ZeroMQ
|
||||
AC_CHECK_HEADERS([stddef.h])
|
||||
AC_TYPE_INT32_T
|
||||
AC_TYPE_UINT16_T
|
||||
AC_TYPE_UINT32_T
|
||||
AC_TYPE_UINT8_T
|
||||
|
||||
# Required by QMCkl
|
||||
#AC_CHECK_HEADER_STDBOOL
|
||||
#AC_TYPE_INT64_T
|
||||
#AC_TYPE_UINT64_T
|
||||
|
||||
|
||||
AC_LANG([Fortran])
|
||||
|
||||
AC_CONFIG_FILES([Makefile])
|
||||
AC_OUTPUT
|
||||
@ -41,6 +41,7 @@ export LD_LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LD_LIBRARY_PATH}"
|
||||
export LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LIBRARY_PATH}"
|
||||
export QMCCHEM_MPIRUN="mpirun"
|
||||
export QMCCHEM_MPIRUN_FLAGS=""
|
||||
#export QMCCHEM_IO="B"
|
||||
export C_INCLUDE_PATH="\${QMCCHEM_PATH}/include:\${C_INCLUDE_PATH}"
|
||||
#export QMCCHEM_NIC=ib0
|
||||
source \${QMCCHEM_PATH}/irpf90/bin/irpman
|
||||
|
||||
1
f77_zmq
Submodule
1
f77_zmq
Submodule
@ -0,0 +1 @@
|
||||
Subproject commit 934e063881553e42d81c5d1aaed35822988529f0
|
||||
241
m4/ax_blas.m4
Normal file
241
m4/ax_blas.m4
Normal file
@ -0,0 +1,241 @@
|
||||
# ===========================================================================
|
||||
# https://www.gnu.org/software/autoconf-archive/ax_blas.html
|
||||
# ===========================================================================
|
||||
#
|
||||
# SYNOPSIS
|
||||
#
|
||||
# AX_BLAS([ACTION-IF-FOUND[, ACTION-IF-NOT-FOUND]])
|
||||
#
|
||||
# DESCRIPTION
|
||||
#
|
||||
# This macro looks for a library that implements the BLAS linear-algebra
|
||||
# interface (see http://www.netlib.org/blas/). On success, it sets the
|
||||
# BLAS_LIBS output variable to hold the requisite library linkages.
|
||||
#
|
||||
# To link with BLAS, you should link with:
|
||||
#
|
||||
# $BLAS_LIBS $LIBS $FLIBS
|
||||
#
|
||||
# in that order. FLIBS is the output variable of the
|
||||
# AC_F77_LIBRARY_LDFLAGS macro (called if necessary by AX_BLAS), and is
|
||||
# sometimes necessary in order to link with F77 libraries. Users will also
|
||||
# need to use AC_F77_DUMMY_MAIN (see the autoconf manual), for the same
|
||||
# reason.
|
||||
#
|
||||
# Many libraries are searched for, from ATLAS to CXML to ESSL. The user
|
||||
# may also use --with-blas=<lib> in order to use some specific BLAS
|
||||
# library <lib>. In order to link successfully, however, be aware that you
|
||||
# will probably need to use the same Fortran compiler (which can be set
|
||||
# via the F77 env. var.) as was used to compile the BLAS library.
|
||||
#
|
||||
# ACTION-IF-FOUND is a list of shell commands to run if a BLAS library is
|
||||
# found, and ACTION-IF-NOT-FOUND is a list of commands to run it if it is
|
||||
# not found. If ACTION-IF-FOUND is not specified, the default action will
|
||||
# define HAVE_BLAS.
|
||||
#
|
||||
# LICENSE
|
||||
#
|
||||
# Copyright (c) 2008 Steven G. Johnson <stevenj@alum.mit.edu>
|
||||
# Copyright (c) 2019 Geoffrey M. Oxberry <goxberry@gmail.com>
|
||||
#
|
||||
# This program is free software: you can redistribute it and/or modify it
|
||||
# under the terms of the GNU General Public License as published by the
|
||||
# Free Software Foundation, either version 3 of the License, or (at your
|
||||
# option) any later version.
|
||||
#
|
||||
# This program is distributed in the hope that it will be useful, but
|
||||
# WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General
|
||||
# Public License for more details.
|
||||
#
|
||||
# You should have received a copy of the GNU General Public License along
|
||||
# with this program. If not, see <https://www.gnu.org/licenses/>.
|
||||
#
|
||||
# As a special exception, the respective Autoconf Macro's copyright owner
|
||||
# gives unlimited permission to copy, distribute and modify the configure
|
||||
# scripts that are the output of Autoconf when processing the Macro. You
|
||||
# need not follow the terms of the GNU General Public License when using
|
||||
# or distributing such scripts, even though portions of the text of the
|
||||
# Macro appear in them. The GNU General Public License (GPL) does govern
|
||||
# all other use of the material that constitutes the Autoconf Macro.
|
||||
#
|
||||
# This special exception to the GPL applies to versions of the Autoconf
|
||||
# Macro released by the Autoconf Archive. When you make and distribute a
|
||||
# modified version of the Autoconf Macro, you may extend this special
|
||||
# exception to the GPL to apply to your modified version as well.
|
||||
|
||||
#serial 17
|
||||
|
||||
AU_ALIAS([ACX_BLAS], [AX_BLAS])
|
||||
AC_DEFUN([AX_BLAS], [
|
||||
AC_PREREQ([2.55])
|
||||
AC_REQUIRE([AC_F77_LIBRARY_LDFLAGS])
|
||||
AC_REQUIRE([AC_CANONICAL_HOST])
|
||||
ax_blas_ok=no
|
||||
|
||||
AC_ARG_WITH(blas,
|
||||
[AS_HELP_STRING([--with-blas=<lib>], [use BLAS library <lib>])])
|
||||
case $with_blas in
|
||||
yes | "") ;;
|
||||
no) ax_blas_ok=disable ;;
|
||||
-* | */* | *.a | *.so | *.so.* | *.dylib | *.dylib.* | *.o)
|
||||
BLAS_LIBS="$with_blas"
|
||||
;;
|
||||
*) BLAS_LIBS="-l$with_blas" ;;
|
||||
esac
|
||||
|
||||
# Get fortran linker names of BLAS functions to check for.
|
||||
AC_F77_FUNC(sgemm)
|
||||
AC_F77_FUNC(dgemm)
|
||||
|
||||
ax_blas_save_LIBS="$LIBS"
|
||||
LIBS="$LIBS $FLIBS"
|
||||
|
||||
# First, check BLAS_LIBS environment variable
|
||||
if test $ax_blas_ok = no; then
|
||||
if test "x$BLAS_LIBS" != x; then
|
||||
save_LIBS="$LIBS"; LIBS="$BLAS_LIBS $LIBS"
|
||||
AC_MSG_CHECKING([for $sgemm in $BLAS_LIBS])
|
||||
AC_LINK_IFELSE([AC_LANG_CALL([], [$sgemm])], [ax_blas_ok=yes], [BLAS_LIBS=""])
|
||||
AC_MSG_RESULT($ax_blas_ok)
|
||||
LIBS="$save_LIBS"
|
||||
fi
|
||||
fi
|
||||
|
||||
# BLAS linked to by default? (happens on some supercomputers)
|
||||
if test $ax_blas_ok = no; then
|
||||
save_LIBS="$LIBS"; LIBS="$LIBS"
|
||||
AC_MSG_CHECKING([if $sgemm is being linked in already])
|
||||
AC_LINK_IFELSE([AC_LANG_CALL([], [$sgemm])], [ax_blas_ok=yes])
|
||||
AC_MSG_RESULT($ax_blas_ok)
|
||||
LIBS="$save_LIBS"
|
||||
fi
|
||||
|
||||
# BLAS in OpenBLAS library? (http://xianyi.github.com/OpenBLAS/)
|
||||
if test $ax_blas_ok = no; then
|
||||
AC_CHECK_LIB(openblas, $sgemm, [ax_blas_ok=yes
|
||||
BLAS_LIBS="-lopenblas"])
|
||||
fi
|
||||
|
||||
# BLAS in ATLAS library? (http://math-atlas.sourceforge.net/)
|
||||
if test $ax_blas_ok = no; then
|
||||
AC_CHECK_LIB(atlas, ATL_xerbla,
|
||||
[AC_CHECK_LIB(f77blas, $sgemm,
|
||||
[AC_CHECK_LIB(cblas, cblas_dgemm,
|
||||
[ax_blas_ok=yes
|
||||
BLAS_LIBS="-lcblas -lf77blas -latlas"],
|
||||
[], [-lf77blas -latlas])],
|
||||
[], [-latlas])])
|
||||
fi
|
||||
|
||||
# BLAS in PhiPACK libraries? (requires generic BLAS lib, too)
|
||||
if test $ax_blas_ok = no; then
|
||||
AC_CHECK_LIB(blas, $sgemm,
|
||||
[AC_CHECK_LIB(dgemm, $dgemm,
|
||||
[AC_CHECK_LIB(sgemm, $sgemm,
|
||||
[ax_blas_ok=yes; BLAS_LIBS="-lsgemm -ldgemm -lblas"],
|
||||
[], [-lblas])],
|
||||
[], [-lblas])])
|
||||
fi
|
||||
|
||||
# BLAS in Intel MKL library?
|
||||
if test $ax_blas_ok = no; then
|
||||
# MKL for gfortran
|
||||
if test x"$ac_cv_fc_compiler_gnu" = xyes; then
|
||||
# 64 bit
|
||||
if test $host_cpu = x86_64; then
|
||||
AC_CHECK_LIB(mkl_gf_lp64, $sgemm,
|
||||
[ax_blas_ok=yes;BLAS_LIBS="-lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lpthread"],,
|
||||
[-lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lpthread])
|
||||
# 32 bit
|
||||
elif test $host_cpu = i686; then
|
||||
AC_CHECK_LIB(mkl_gf, $sgemm,
|
||||
[ax_blas_ok=yes;BLAS_LIBS="-lmkl_gf -lmkl_sequential -lmkl_core -lpthread"],,
|
||||
[-lmkl_gf -lmkl_sequential -lmkl_core -lpthread])
|
||||
fi
|
||||
# MKL for other compilers (Intel, PGI, ...?)
|
||||
else
|
||||
# 64-bit
|
||||
if test $host_cpu = x86_64; then
|
||||
AC_CHECK_LIB(mkl_intel_lp64, $sgemm,
|
||||
[ax_blas_ok=yes;BLAS_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread"],,
|
||||
[-lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lpthread])
|
||||
# 32-bit
|
||||
elif test $host_cpu = i686; then
|
||||
AC_CHECK_LIB(mkl_intel, $sgemm,
|
||||
[ax_blas_ok=yes;BLAS_LIBS="-lmkl_intel -lmkl_sequential -lmkl_core -lpthread"],,
|
||||
[-lmkl_intel -lmkl_sequential -lmkl_core -lpthread])
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
# Old versions of MKL
|
||||
if test $ax_blas_ok = no; then
|
||||
AC_CHECK_LIB(mkl, $sgemm, [ax_blas_ok=yes;BLAS_LIBS="-lmkl -lguide -lpthread"],,[-lguide -lpthread])
|
||||
fi
|
||||
|
||||
# BLAS in Apple vecLib library?
|
||||
if test $ax_blas_ok = no; then
|
||||
save_LIBS="$LIBS"; LIBS="-framework vecLib $LIBS"
|
||||
AC_MSG_CHECKING([for $sgemm in -framework vecLib])
|
||||
AC_LINK_IFELSE([AC_LANG_CALL([], [$sgemm])], [ax_blas_ok=yes;BLAS_LIBS="-framework vecLib"])
|
||||
AC_MSG_RESULT($ax_blas_ok)
|
||||
LIBS="$save_LIBS"
|
||||
fi
|
||||
|
||||
# BLAS in Alpha CXML library?
|
||||
if test $ax_blas_ok = no; then
|
||||
AC_CHECK_LIB(cxml, $sgemm, [ax_blas_ok=yes;BLAS_LIBS="-lcxml"])
|
||||
fi
|
||||
|
||||
# BLAS in Alpha DXML library? (now called CXML, see above)
|
||||
if test $ax_blas_ok = no; then
|
||||
AC_CHECK_LIB(dxml, $sgemm, [ax_blas_ok=yes;BLAS_LIBS="-ldxml"])
|
||||
fi
|
||||
|
||||
# BLAS in Sun Performance library?
|
||||
if test $ax_blas_ok = no; then
|
||||
if test "x$GCC" != xyes; then # only works with Sun CC
|
||||
AC_CHECK_LIB(sunmath, acosp,
|
||||
[AC_CHECK_LIB(sunperf, $sgemm,
|
||||
[BLAS_LIBS="-xlic_lib=sunperf -lsunmath"
|
||||
ax_blas_ok=yes],[],[-lsunmath])])
|
||||
fi
|
||||
fi
|
||||
|
||||
# BLAS in SCSL library? (SGI/Cray Scientific Library)
|
||||
if test $ax_blas_ok = no; then
|
||||
AC_CHECK_LIB(scs, $sgemm, [ax_blas_ok=yes; BLAS_LIBS="-lscs"])
|
||||
fi
|
||||
|
||||
# BLAS in SGIMATH library?
|
||||
if test $ax_blas_ok = no; then
|
||||
AC_CHECK_LIB(complib.sgimath, $sgemm,
|
||||
[ax_blas_ok=yes; BLAS_LIBS="-lcomplib.sgimath"])
|
||||
fi
|
||||
|
||||
# BLAS in IBM ESSL library? (requires generic BLAS lib, too)
|
||||
if test $ax_blas_ok = no; then
|
||||
AC_CHECK_LIB(blas, $sgemm,
|
||||
[AC_CHECK_LIB(essl, $sgemm,
|
||||
[ax_blas_ok=yes; BLAS_LIBS="-lessl -lblas"],
|
||||
[], [-lblas $FLIBS])])
|
||||
fi
|
||||
|
||||
# Generic BLAS library?
|
||||
if test $ax_blas_ok = no; then
|
||||
AC_CHECK_LIB(blas, $sgemm, [ax_blas_ok=yes; BLAS_LIBS="-lblas"])
|
||||
fi
|
||||
|
||||
AC_SUBST(BLAS_LIBS)
|
||||
|
||||
LIBS="$ax_blas_save_LIBS"
|
||||
|
||||
# Finally, execute ACTION-IF-FOUND/ACTION-IF-NOT-FOUND:
|
||||
if test x"$ax_blas_ok" = xyes; then
|
||||
ifelse([$1],,AC_DEFINE(HAVE_BLAS,1,[Define if you have a BLAS library.]),[$1])
|
||||
:
|
||||
else
|
||||
ax_blas_ok=no
|
||||
$2
|
||||
fi
|
||||
])dnl AX_BLAS
|
||||
96
m4/ax_check_gnu_make.m4
Normal file
96
m4/ax_check_gnu_make.m4
Normal file
@ -0,0 +1,96 @@
|
||||
# ===========================================================================
|
||||
# https://www.gnu.org/software/autoconf-archive/ax_check_gnu_make.html
|
||||
# ===========================================================================
|
||||
#
|
||||
# SYNOPSIS
|
||||
#
|
||||
# AX_CHECK_GNU_MAKE([run-if-true],[run-if-false])
|
||||
#
|
||||
# DESCRIPTION
|
||||
#
|
||||
# This macro searches for a GNU version of make. If a match is found:
|
||||
#
|
||||
# * The makefile variable `ifGNUmake' is set to the empty string, otherwise
|
||||
# it is set to "#". This is useful for including a special features in a
|
||||
# Makefile, which cannot be handled by other versions of make.
|
||||
# * The makefile variable `ifnGNUmake' is set to #, otherwise
|
||||
# it is set to the empty string. This is useful for including a special
|
||||
# features in a Makefile, which can be handled
|
||||
# by other versions of make or to specify else like clause.
|
||||
# * The variable `_cv_gnu_make_command` is set to the command to invoke
|
||||
# GNU make if it exists, the empty string otherwise.
|
||||
# * The variable `ax_cv_gnu_make_command` is set to the command to invoke
|
||||
# GNU make by copying `_cv_gnu_make_command`, otherwise it is unset.
|
||||
# * If GNU Make is found, its version is extracted from the output of
|
||||
# `make --version` as the last field of a record of space-separated
|
||||
# columns and saved into the variable `ax_check_gnu_make_version`.
|
||||
# * Additionally if GNU Make is found, run shell code run-if-true
|
||||
# else run shell code run-if-false.
|
||||
#
|
||||
# Here is an example of its use:
|
||||
#
|
||||
# Makefile.in might contain:
|
||||
#
|
||||
# # A failsafe way of putting a dependency rule into a makefile
|
||||
# $(DEPEND):
|
||||
# $(CC) -MM $(srcdir)/*.c > $(DEPEND)
|
||||
#
|
||||
# @ifGNUmake@ ifeq ($(DEPEND),$(wildcard $(DEPEND)))
|
||||
# @ifGNUmake@ include $(DEPEND)
|
||||
# @ifGNUmake@ else
|
||||
# fallback code
|
||||
# @ifGNUmake@ endif
|
||||
#
|
||||
# Then configure.in would normally contain:
|
||||
#
|
||||
# AX_CHECK_GNU_MAKE()
|
||||
# AC_OUTPUT(Makefile)
|
||||
#
|
||||
# Then perhaps to cause gnu make to override any other make, we could do
|
||||
# something like this (note that GNU make always looks for GNUmakefile
|
||||
# first):
|
||||
#
|
||||
# if ! test x$_cv_gnu_make_command = x ; then
|
||||
# mv Makefile GNUmakefile
|
||||
# echo .DEFAULT: > Makefile ;
|
||||
# echo \ $_cv_gnu_make_command \$@ >> Makefile;
|
||||
# fi
|
||||
#
|
||||
# Then, if any (well almost any) other make is called, and GNU make also
|
||||
# exists, then the other make wraps the GNU make.
|
||||
#
|
||||
# LICENSE
|
||||
#
|
||||
# Copyright (c) 2008 John Darrington <j.darrington@elvis.murdoch.edu.au>
|
||||
# Copyright (c) 2015 Enrico M. Crisostomo <enrico.m.crisostomo@gmail.com>
|
||||
#
|
||||
# Copying and distribution of this file, with or without modification, are
|
||||
# permitted in any medium without royalty provided the copyright notice
|
||||
# and this notice are preserved. This file is offered as-is, without any
|
||||
# warranty.
|
||||
|
||||
#serial 12
|
||||
|
||||
AC_DEFUN([AX_CHECK_GNU_MAKE],dnl
|
||||
[AC_PROG_AWK
|
||||
AC_CACHE_CHECK([for GNU make],[_cv_gnu_make_command],[dnl
|
||||
_cv_gnu_make_command="" ;
|
||||
dnl Search all the common names for GNU make
|
||||
for a in "$MAKE" make gmake gnumake ; do
|
||||
if test -z "$a" ; then continue ; fi ;
|
||||
if "$a" --version 2> /dev/null | grep GNU 2>&1 > /dev/null ; then
|
||||
_cv_gnu_make_command=$a ;
|
||||
AX_CHECK_GNU_MAKE_HEADLINE=$("$a" --version 2> /dev/null | grep "GNU Make")
|
||||
ax_check_gnu_make_version=$(echo ${AX_CHECK_GNU_MAKE_HEADLINE} | ${AWK} -F " " '{ print $(NF); }')
|
||||
break ;
|
||||
fi
|
||||
done ;])
|
||||
dnl If there was a GNU version, then set @ifGNUmake@ to the empty string, '#' otherwise
|
||||
AS_VAR_IF([_cv_gnu_make_command], [""], [AS_VAR_SET([ifGNUmake], ["#"])], [AS_VAR_SET([ifGNUmake], [""])])
|
||||
AS_VAR_IF([_cv_gnu_make_command], [""], [AS_VAR_SET([ifnGNUmake], [""])], [AS_VAR_SET([ifnGNUmake], ["#"])])
|
||||
AS_VAR_IF([_cv_gnu_make_command], [""], [AS_UNSET(ax_cv_gnu_make_command)], [AS_VAR_SET([ax_cv_gnu_make_command], [${_cv_gnu_make_command}])])
|
||||
AS_VAR_IF([_cv_gnu_make_command], [""],[$2],[$1])
|
||||
AC_SUBST([ifGNUmake])
|
||||
AC_SUBST([ifnGNUmake])
|
||||
])
|
||||
|
||||
73
m4/ax_irpf90.m4
Normal file
73
m4/ax_irpf90.m4
Normal file
@ -0,0 +1,73 @@
|
||||
# ===========================================================================
|
||||
# https://www.gnu.org/software/autoconf-archive/ax_irpf90.html
|
||||
# ===========================================================================
|
||||
#
|
||||
# SYNOPSIS
|
||||
#
|
||||
# AX_PROG_IRPF90
|
||||
#
|
||||
# DESCRIPTION
|
||||
#
|
||||
# Check for the program 'irpf90', let script continue if exists, pops up
|
||||
# error message if not.
|
||||
#
|
||||
# Besides checking existence, this macro also set these environment
|
||||
# variables upon completion:
|
||||
#
|
||||
# IRPF90 = which irpf90
|
||||
#
|
||||
# DEPENDENCIES
|
||||
#
|
||||
# AX_CHECK_GNU_MAKE
|
||||
#
|
||||
# LICENSE
|
||||
#
|
||||
# Copyright (c) 2021 Anthony Scemama
|
||||
#
|
||||
# This program is free software; you can redistribute it and/or modify it
|
||||
# under the terms of the GNU General Public License as published by the
|
||||
# Free Software Foundation; either version 2 of the License, or (at your
|
||||
# option) any later version.
|
||||
#
|
||||
# This program is distributed in the hope that it will be useful, but
|
||||
# WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General
|
||||
# Public License for more details.
|
||||
#
|
||||
# You should have received a copy of the GNU General Public License along
|
||||
# with this program. If not, see <https://www.gnu.org/licenses/>.
|
||||
#
|
||||
# As a special exception, the respective Autoconf Macro's copyright owner
|
||||
# gives unlimited permission to copy, distribute and modify the configure
|
||||
# scripts that are the output of Autoconf when processing the Macro. You
|
||||
# need not follow the terms of the GNU General Public License when using
|
||||
# or distributing such scripts, even though portions of the text of the
|
||||
# Macro appear in them. The GNU General Public License (GPL) does govern
|
||||
# all other use of the material that constitutes the Autoconf Macro.
|
||||
#
|
||||
# This special exception to the GPL applies to versions of the Autoconf
|
||||
# Macro released by the Autoconf Archive. When you make and distribute a
|
||||
# modified version of the Autoconf Macro, you may extend this special
|
||||
# exception to the GPL to apply to your modified version as well.
|
||||
|
||||
|
||||
AU_ALIAS([AC_PROG_IRPF90], [AX_PROG_IRPF90])
|
||||
|
||||
AC_DEFUN([AX_PROG_IRPF90], [
|
||||
|
||||
# Requirements
|
||||
AC_REQUIRE([AX_CHECK_GNU_MAKE])
|
||||
|
||||
AS_IF([test "x$ifGNUmake" = "x#"], [ AC_MSG_ERROR([GNU Make (gmake) is required with IRPF90]) ])
|
||||
|
||||
# IRPF90
|
||||
AC_PATH_PROG([IRPF90], [irpf90], [nocommand])
|
||||
AS_IF([test "x$IRPF90" = xnocommand], [
|
||||
AC_MSG_ERROR([irpf90 not found in $PATH]) ])
|
||||
|
||||
AC_FC_FREEFORM
|
||||
AC_FC_LINE_LENGTH
|
||||
AC_FC_MODULE_EXTENSION
|
||||
|
||||
])
|
||||
|
||||
135
m4/ax_lapack.m4
Normal file
135
m4/ax_lapack.m4
Normal file
@ -0,0 +1,135 @@
|
||||
# ===========================================================================
|
||||
# https://www.gnu.org/software/autoconf-archive/ax_lapack.html
|
||||
# ===========================================================================
|
||||
#
|
||||
# SYNOPSIS
|
||||
#
|
||||
# AX_LAPACK([ACTION-IF-FOUND[, ACTION-IF-NOT-FOUND]])
|
||||
#
|
||||
# DESCRIPTION
|
||||
#
|
||||
# This macro looks for a library that implements the LAPACK linear-algebra
|
||||
# interface (see http://www.netlib.org/lapack/). On success, it sets the
|
||||
# LAPACK_LIBS output variable to hold the requisite library linkages.
|
||||
#
|
||||
# To link with LAPACK, you should link with:
|
||||
#
|
||||
# $LAPACK_LIBS $BLAS_LIBS $LIBS $FLIBS
|
||||
#
|
||||
# in that order. BLAS_LIBS is the output variable of the AX_BLAS macro,
|
||||
# called automatically. FLIBS is the output variable of the
|
||||
# AC_F77_LIBRARY_LDFLAGS macro (called if necessary by AX_BLAS), and is
|
||||
# sometimes necessary in order to link with F77 libraries. Users will also
|
||||
# need to use AC_F77_DUMMY_MAIN (see the autoconf manual), for the same
|
||||
# reason.
|
||||
#
|
||||
# The user may also use --with-lapack=<lib> in order to use some specific
|
||||
# LAPACK library <lib>. In order to link successfully, however, be aware
|
||||
# that you will probably need to use the same Fortran compiler (which can
|
||||
# be set via the F77 env. var.) as was used to compile the LAPACK and BLAS
|
||||
# libraries.
|
||||
#
|
||||
# ACTION-IF-FOUND is a list of shell commands to run if a LAPACK library
|
||||
# is found, and ACTION-IF-NOT-FOUND is a list of commands to run it if it
|
||||
# is not found. If ACTION-IF-FOUND is not specified, the default action
|
||||
# will define HAVE_LAPACK.
|
||||
#
|
||||
# LICENSE
|
||||
#
|
||||
# Copyright (c) 2009 Steven G. Johnson <stevenj@alum.mit.edu>
|
||||
# Copyright (c) 2019 Geoffrey M. Oxberry <goxberry@gmail.com>
|
||||
#
|
||||
# This program is free software: you can redistribute it and/or modify it
|
||||
# under the terms of the GNU General Public License as published by the
|
||||
# Free Software Foundation, either version 3 of the License, or (at your
|
||||
# option) any later version.
|
||||
#
|
||||
# This program is distributed in the hope that it will be useful, but
|
||||
# WITHOUT ANY WARRANTY; without even the implied warranty of
|
||||
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General
|
||||
# Public License for more details.
|
||||
#
|
||||
# You should have received a copy of the GNU General Public License along
|
||||
# with this program. If not, see <https://www.gnu.org/licenses/>.
|
||||
#
|
||||
# As a special exception, the respective Autoconf Macro's copyright owner
|
||||
# gives unlimited permission to copy, distribute and modify the configure
|
||||
# scripts that are the output of Autoconf when processing the Macro. You
|
||||
# need not follow the terms of the GNU General Public License when using
|
||||
# or distributing such scripts, even though portions of the text of the
|
||||
# Macro appear in them. The GNU General Public License (GPL) does govern
|
||||
# all other use of the material that constitutes the Autoconf Macro.
|
||||
#
|
||||
# This special exception to the GPL applies to versions of the Autoconf
|
||||
# Macro released by the Autoconf Archive. When you make and distribute a
|
||||
# modified version of the Autoconf Macro, you may extend this special
|
||||
# exception to the GPL to apply to your modified version as well.
|
||||
|
||||
#serial 10
|
||||
|
||||
AU_ALIAS([ACX_LAPACK], [AX_LAPACK])
|
||||
AC_DEFUN([AX_LAPACK], [
|
||||
AC_REQUIRE([AX_BLAS])
|
||||
ax_lapack_ok=no
|
||||
|
||||
AC_ARG_WITH(lapack,
|
||||
[AS_HELP_STRING([--with-lapack=<lib>], [use LAPACK library <lib>])])
|
||||
case $with_lapack in
|
||||
yes | "") ;;
|
||||
no) ax_lapack_ok=disable ;;
|
||||
-* | */* | *.a | *.so | *.so.* | *.dylib | *.dylib.* | *.o)
|
||||
LAPACK_LIBS="$with_lapack"
|
||||
;;
|
||||
*) LAPACK_LIBS="-l$with_lapack" ;;
|
||||
esac
|
||||
|
||||
# Get fortran linker name of LAPACK function to check for.
|
||||
AC_F77_FUNC(cheev)
|
||||
|
||||
# We cannot use LAPACK if BLAS is not found
|
||||
if test "x$ax_blas_ok" != xyes; then
|
||||
ax_lapack_ok=noblas
|
||||
LAPACK_LIBS=""
|
||||
fi
|
||||
|
||||
# First, check LAPACK_LIBS environment variable
|
||||
if test "x$LAPACK_LIBS" != x; then
|
||||
save_LIBS="$LIBS"; LIBS="$LAPACK_LIBS $BLAS_LIBS $LIBS $FLIBS"
|
||||
AC_MSG_CHECKING([for $cheev in $LAPACK_LIBS])
|
||||
AC_LINK_IFELSE([AC_LANG_CALL([], [$cheev])], [ax_lapack_ok=yes], [LAPACK_LIBS=""])
|
||||
AC_MSG_RESULT($ax_lapack_ok)
|
||||
LIBS="$save_LIBS"
|
||||
if test $ax_lapack_ok = no; then
|
||||
LAPACK_LIBS=""
|
||||
fi
|
||||
fi
|
||||
|
||||
# LAPACK linked to by default? (is sometimes included in BLAS lib)
|
||||
if test $ax_lapack_ok = no; then
|
||||
save_LIBS="$LIBS"; LIBS="$LIBS $BLAS_LIBS $FLIBS"
|
||||
AC_CHECK_FUNC($cheev, [ax_lapack_ok=yes])
|
||||
LIBS="$save_LIBS"
|
||||
fi
|
||||
|
||||
# Generic LAPACK library?
|
||||
for lapack in lapack lapack_rs6k; do
|
||||
if test $ax_lapack_ok = no; then
|
||||
save_LIBS="$LIBS"; LIBS="$BLAS_LIBS $LIBS"
|
||||
AC_CHECK_LIB($lapack, $cheev,
|
||||
[ax_lapack_ok=yes; LAPACK_LIBS="-l$lapack"], [], [$FLIBS])
|
||||
LIBS="$save_LIBS"
|
||||
fi
|
||||
done
|
||||
|
||||
AC_SUBST(LAPACK_LIBS)
|
||||
|
||||
# Finally, execute ACTION-IF-FOUND/ACTION-IF-NOT-FOUND:
|
||||
if test x"$ax_lapack_ok" = xyes; then
|
||||
ifelse([$1],,AC_DEFINE(HAVE_LAPACK,1,[Define if you have LAPACK library.]),[$1])
|
||||
:
|
||||
else
|
||||
ax_lapack_ok=no
|
||||
$2
|
||||
fi
|
||||
])dnl AX_LAPACK
|
||||
|
||||
91
m4/ax_zmq.m4
Normal file
91
m4/ax_zmq.m4
Normal file
@ -0,0 +1,91 @@
|
||||
# ===========================================================================
|
||||
# https://www.gnu.org/software/autoconf-archive/ax_zmq.html
|
||||
# ===========================================================================
|
||||
#
|
||||
# SYNOPSIS
|
||||
#
|
||||
# AX_ZMQ([MINIMUM-VERSION], [ACTION-IF-FOUND], [ACTION-IF-NOT-FOUND])
|
||||
#
|
||||
# DESCRIPTION
|
||||
#
|
||||
# Test for the ZMQ libraries of a particular version (or newer). The
|
||||
# default version tested for is 4.0.0.
|
||||
#
|
||||
# The macro tests for ZMQ libraries in the library/include path, and, when
|
||||
# provided, also in the path given by --with-zmq.
|
||||
#
|
||||
# This macro calls:
|
||||
#
|
||||
# AC_SUBST(ZMQ_CPPFLAGS) / AC_SUBST(ZMQ_LDFLAGS) / AC_SUBST(ZMQ_LIBS)
|
||||
#
|
||||
# And sets:
|
||||
#
|
||||
# HAVE_ZMQ
|
||||
#
|
||||
# LICENSE
|
||||
#
|
||||
# Copyright (c) 2016 Jeroen Meijer <jjgmeijer@gmail.com>
|
||||
#
|
||||
# Copying and distribution of this file, with or without modification, are
|
||||
# permitted in any medium without royalty provided the copyright notice
|
||||
# and this notice are preserved. This file is offered as-is, without any
|
||||
# warranty.
|
||||
|
||||
#serial 3
|
||||
|
||||
AC_DEFUN([AX_ZMQ], [
|
||||
AC_ARG_WITH([zmq], [AS_HELP_STRING([--with-zmq=<prefix>],[ZMQ prefix directory])], [
|
||||
ZMQ_LDFLAGS="-L${with_zmq}/lib"
|
||||
ZMQ_CPPFLAGS="-I${with_zmq}/include"
|
||||
])
|
||||
|
||||
HAVE_ZMQ=0
|
||||
if test "$with_zmq" != "no"; then
|
||||
|
||||
LD_FLAGS="$LDFLAGS $ZMQ_LDFLAGS"
|
||||
CPPFLAGS="$CPPFLAGS $ZMQ_CPPFLAGS"
|
||||
|
||||
AC_LANG_PUSH([C])
|
||||
AC_CHECK_HEADER(zmq.h, [zmq_h=yes], [zmq_h=no])
|
||||
AC_LANG_POP([C])
|
||||
|
||||
if test "$zmq_h" = "yes"; then
|
||||
version=ifelse([$1], ,4.0.0,$1)
|
||||
AC_MSG_CHECKING([for ZMQ version >= $version])
|
||||
version=$(echo $version | tr '.' ',')
|
||||
AC_EGREP_CPP([version_ok], [
|
||||
#include <zmq.h>
|
||||
#if defined(ZMQ_VERSION) && ZMQ_VERSION >= ZMQ_MAKE_VERSION($version)
|
||||
version_ok
|
||||
#endif
|
||||
],[
|
||||
AC_MSG_RESULT(yes)
|
||||
AC_CHECK_LIB([zmq],[zmq_send],[
|
||||
HAVE_ZMQ=1
|
||||
ZMQ_LIBS="-lzmq"
|
||||
],[
|
||||
AC_MSG_ERROR([libzmq.so not in LIBRARY_PATH])
|
||||
])
|
||||
|
||||
AC_SUBST(ZMQ_LDFLAGS)
|
||||
AC_SUBST(ZMQ_CPPFLAGS)
|
||||
AC_SUBST(ZMQ_LIBS)
|
||||
], AC_MSG_RESULT([no valid ZMQ version was found]))
|
||||
else
|
||||
AC_MSG_WARN([no valid ZMQ installation was found])
|
||||
fi
|
||||
|
||||
if test $HAVE_ZMQ = 1; then
|
||||
# execute ACTION-IF-FOUND (if present):
|
||||
ifelse([$2], , :, [$2])
|
||||
else
|
||||
# execute ACTION-IF-NOT-FOUND (if present):
|
||||
ifelse([$3], , :, [$3])
|
||||
fi
|
||||
else
|
||||
AC_MSG_NOTICE([not checking for ZMQ])
|
||||
fi
|
||||
|
||||
AC_DEFINE(HAVE_ZMQ,,[define if the ZMQ library is available])
|
||||
])
|
||||
|
||||
126
ocaml/Block.ml
126
ocaml/Block.ml
@ -51,6 +51,14 @@ let of_string s =
|
||||
|
||||
|
||||
|
||||
let to_short_string b =
|
||||
Printf.sprintf "%s # %s %d %d"
|
||||
(Property.to_string b.property)
|
||||
(Compute_node.to_string b.compute_node)
|
||||
b.pid
|
||||
(Block_id.to_int b.block_id)
|
||||
|
||||
|
||||
let to_string b =
|
||||
Printf.sprintf "%s %s # %s %s %s %d"
|
||||
(Sample.to_string b.value )
|
||||
@ -62,6 +70,83 @@ let to_string b =
|
||||
|
||||
|
||||
|
||||
|
||||
let zero =
|
||||
bytes_of_int 0
|
||||
|
||||
let to_bytes b =
|
||||
(* [ Length of b
|
||||
[ Length of value ;
|
||||
Value ;
|
||||
Length of weight ;
|
||||
Weight ;
|
||||
... ] ] *)
|
||||
let l =
|
||||
[ Property.to_bytes b.property ;
|
||||
Sample.to_bytes b.value ;
|
||||
Weight.to_bytes b.weight ;
|
||||
bytes_of_int b.pid ;
|
||||
Block_id.to_bytes b.block_id ;
|
||||
Compute_node.to_bytes b.compute_node ]
|
||||
|> List.map (fun x -> [ bytes_of_int (Bytes.length x) ; x ] )
|
||||
|> List.concat
|
||||
in
|
||||
let result =
|
||||
Bytes.concat Bytes.empty (zero :: l)
|
||||
in
|
||||
Bytes.set_int64_le result 0 (Int64.of_int ((Bytes.length result) - 8));
|
||||
result
|
||||
|
||||
|
||||
let read_bytes b =
|
||||
(* Reads m, the first 8 bytes as an int64 containing the number of bytes to read.
|
||||
Then, read the next m bytes and return a tuple containing the decoded data and the rest.
|
||||
*)
|
||||
let l = Bytes.length b in
|
||||
if l < 8 then
|
||||
failwith "Zero-sized bytes"
|
||||
else
|
||||
let m =
|
||||
Bytes.get_int64_le b 0
|
||||
|> Int64.to_int
|
||||
in
|
||||
let nl = l-m-8 in
|
||||
if nl > 0 then
|
||||
(Bytes.sub b 8 m, Some (Bytes.sub b (8+m) nl))
|
||||
else
|
||||
(Bytes.sub b 8 m, None)
|
||||
|
||||
|
||||
|
||||
let of_bytes b =
|
||||
let rec loop accu s =
|
||||
match read_bytes s with
|
||||
| data, None -> List.rev (data :: accu)
|
||||
| data, (Some rest) -> loop (data :: accu) rest
|
||||
in
|
||||
let result =
|
||||
match loop [] b with
|
||||
| property :: value :: weight :: pid :: block_id :: compute_node :: [] ->
|
||||
Some
|
||||
{ property = Property.of_bytes property;
|
||||
value = Sample.of_bytes value;
|
||||
weight = Weight.of_bytes weight;
|
||||
pid = int_of_bytes pid;
|
||||
block_id = Block_id.of_bytes block_id;
|
||||
compute_node = Compute_node.of_bytes compute_node;
|
||||
}
|
||||
| _ -> None
|
||||
in
|
||||
result
|
||||
|
||||
|
||||
let of_string_or_bytes s =
|
||||
if Qmcchem_config.binary_io then
|
||||
Bytes.of_string s
|
||||
|> of_bytes
|
||||
else
|
||||
of_string s
|
||||
|
||||
let dir_name = lazy(
|
||||
let ezfio_filename =
|
||||
Lazy.force Qputils.ezfio_filename
|
||||
@ -120,6 +205,38 @@ let update_raw_data ?(locked=true) () =
|
||||
| Some x -> transform (x::new_list) tail
|
||||
in
|
||||
|
||||
if Qmcchem_config.binary_io then
|
||||
begin
|
||||
let result =
|
||||
let rec aux buf accu =
|
||||
(* Read one block *)
|
||||
let item, rest =
|
||||
read_bytes buf
|
||||
in
|
||||
match of_bytes item with
|
||||
| None -> []
|
||||
| Some item ->
|
||||
match rest with
|
||||
| None -> List.rev (item::accu)
|
||||
| Some rest -> (aux [@tailcall]) rest (item::accu)
|
||||
in
|
||||
List.concat_map (fun filename ->
|
||||
let ic = open_in filename in
|
||||
let length = in_channel_length ic in
|
||||
let result =
|
||||
if length > 0 then
|
||||
let buf = Bytes.create length in
|
||||
really_input ic buf 0 length;
|
||||
aux buf []
|
||||
else []
|
||||
in
|
||||
close_in ic;
|
||||
result ) files
|
||||
in
|
||||
result
|
||||
end
|
||||
else
|
||||
begin
|
||||
let result =
|
||||
let rec aux ic accu =
|
||||
let l =
|
||||
@ -140,6 +257,15 @@ let update_raw_data ?(locked=true) () =
|
||||
|> transform []
|
||||
in
|
||||
result
|
||||
end
|
||||
|
||||
|
||||
let to_string_or_bytes b =
|
||||
if Qmcchem_config.binary_io then
|
||||
to_bytes b
|
||||
|> Bytes.to_string
|
||||
else
|
||||
to_string b
|
||||
|
||||
|
||||
let raw_data ?(locked=true) () =
|
||||
|
||||
@ -115,3 +115,8 @@ let ip_address = lazy (
|
||||
|
||||
|
||||
|
||||
let binary_io =
|
||||
try
|
||||
Sys.getenv "QMCCHEM_IO" = "B"
|
||||
with Not_found -> false
|
||||
|
||||
|
||||
@ -228,13 +228,11 @@ let run ?(daemon=true) ezfio_filename =
|
||||
begin
|
||||
Ezfio.set_electrons_elec_coord_pool_size walk_num_tot ;
|
||||
let walkers_list =
|
||||
Array.map Array.to_list walkers_array
|
||||
|> Array.to_list
|
||||
|> List.concat
|
||||
|> List.rev_map float_of_string
|
||||
|> List.rev
|
||||
Array.to_list walkers_array
|
||||
|> Array.concat
|
||||
|> Array.map float_of_string
|
||||
in
|
||||
Ezfio.set_electrons_elec_coord_pool (Ezfio.ezfio_array_of_list
|
||||
Ezfio.set_electrons_elec_coord_pool (Ezfio.ezfio_array_of_array
|
||||
~rank:3 ~dim:[| elec_num+1 ; 3 ; walk_num_tot |] ~data:walkers_list);
|
||||
let t0 =
|
||||
Unix.gettimeofday ()
|
||||
@ -759,7 +757,8 @@ let run ?(daemon=true) ezfio_filename =
|
||||
match wall with
|
||||
| Some wall ->
|
||||
begin
|
||||
output_string !block_channel (Block.to_string wall);
|
||||
output_string !block_channel (Block.to_string_or_bytes wall);
|
||||
if not Qmcchem_config.binary_io then
|
||||
output_char !block_channel '\n';
|
||||
end
|
||||
| _ -> ()
|
||||
@ -768,9 +767,10 @@ let run ?(daemon=true) ezfio_filename =
|
||||
begin
|
||||
if (status = Status.Running) then
|
||||
touch_worker b.Block.compute_node b.Block.pid ;
|
||||
output_string !block_channel (Block.to_string b);
|
||||
output_string !block_channel (Block.to_string_or_bytes b);
|
||||
if not Qmcchem_config.binary_io then
|
||||
output_char !block_channel '\n';
|
||||
recv_log (Block.to_string b)
|
||||
recv_log (Block.to_short_string b)
|
||||
end
|
||||
| Message.Test
|
||||
| Message.GetWalkers _
|
||||
|
||||
@ -194,6 +194,12 @@ let sum { property ; data } =
|
||||
(** Calculation of the average and error bar *)
|
||||
let ave_error { property ; data } =
|
||||
|
||||
(* sum: \sum_k x_k *. w_k
|
||||
ansum: \sum_k w_k
|
||||
avsum: \sum_k x_k *. w_k
|
||||
avcu0: avsum / ansum
|
||||
avsq: \sum_k (1. -. (w_k /. ansum_k)) *. (x_k -. avcu0)^2 *. w_k)
|
||||
*)
|
||||
let rec loop ~sum ~avsq ~ansum ~avsum ~n ?idx = function
|
||||
| [] ->
|
||||
begin
|
||||
@ -205,12 +211,8 @@ let ave_error { property ; data } =
|
||||
end
|
||||
| (x,w) :: tail ->
|
||||
begin
|
||||
let avcu0 =
|
||||
avsum /. ansum
|
||||
in
|
||||
let xw =
|
||||
x *. w
|
||||
in
|
||||
let avcu0 = avsum /. ansum in
|
||||
let xw = x *. w in
|
||||
let ansum, avsum, sum =
|
||||
ansum +. w ,
|
||||
avsum +. xw ,
|
||||
@ -738,7 +740,8 @@ let compress_files () =
|
||||
*)
|
||||
in
|
||||
List.iter (fun x ->
|
||||
output_string block_channel (Block.to_string x);
|
||||
output_string block_channel (Block.to_string_or_bytes x);
|
||||
if not Qmcchem_config.binary_io then
|
||||
output_char block_channel '\n';
|
||||
) l.data
|
||||
) properties ;
|
||||
|
||||
@ -43,5 +43,22 @@ let to_string = function
|
||||
Array.map string_of_float x
|
||||
|> Array.to_list
|
||||
|> String.concat " "
|
||||
|> Printf.sprintf "%s"
|
||||
|
||||
let to_bytes = function
|
||||
| One_dimensional x -> Qptypes.bytes_of_float x
|
||||
| Multidimensional (x,_) ->
|
||||
let b = Bytes.create (8 * Array.length x) in
|
||||
Array.iteri (fun i x ->
|
||||
Int64.bits_of_float x
|
||||
|> Bytes.set_int64_le b (i*8) ) x;
|
||||
b
|
||||
|
||||
let of_bytes b =
|
||||
match Bytes.length b with
|
||||
| 8 -> let x = Qptypes.float_of_bytes b in
|
||||
One_dimensional x
|
||||
| l -> let len = l/8 in
|
||||
Multidimensional ( Array.init len (fun i ->
|
||||
Bytes.get_int64_le b (i*8)
|
||||
|> Int64.float_of_bits ),
|
||||
len )
|
||||
|
||||
@ -4,5 +4,7 @@ val to_float_array : t -> float array
|
||||
val of_float : float -> t
|
||||
val of_float_array : dim:int -> float array -> t
|
||||
val to_string : t -> string
|
||||
val to_bytes : t -> bytes
|
||||
val of_bytes : bytes -> t
|
||||
val dimension : t -> int
|
||||
|
||||
|
||||
@ -4,7 +4,15 @@ let global_replace x =
|
||||
|> Str.global_replace (Str.regexp "Float.of_string") "float_of_string"
|
||||
|> Str.global_replace (Str.regexp "Int.to_string") "string_of_int"
|
||||
|> Str.global_replace (Str.regexp "Int.of_string") "int_of_string"
|
||||
|> Str.global_replace (Str.regexp "Int.to_bytes") "bytes_of_int"
|
||||
|> Str.global_replace (Str.regexp "Int64.to_bytes") "bytes_of_int64"
|
||||
|> Str.global_replace (Str.regexp "Float.to_bytes") "bytes_of_float"
|
||||
|> Str.global_replace (Str.regexp "Float.of_bytes") "float_of_bytes"
|
||||
|> Str.global_replace (Str.regexp "Int.of_bytes") "int_of_bytes"
|
||||
|> Str.global_replace (Str.regexp "Int64.of_bytes") "int64_of_bytes"
|
||||
|> Str.global_replace (Str.regexp "String.\\(to\\|of\\)_string") ""
|
||||
|> Str.global_replace (Str.regexp "String.to_bytes") "Bytes.of_string"
|
||||
|> Str.global_replace (Str.regexp "String.of_bytes") "Bytes.to_string"
|
||||
|
||||
let input_data = "
|
||||
* Positive_float : float
|
||||
@ -167,6 +175,34 @@ let input_ezfio = "
|
||||
|
||||
|
||||
let untouched = "
|
||||
let bytes_of_int64 i =
|
||||
let result = Bytes.create 8 in
|
||||
Bytes.set_int64_le result 0 i;
|
||||
result
|
||||
|
||||
let bytes_of_int i =
|
||||
Int64.of_int i
|
||||
|> bytes_of_int64
|
||||
|
||||
|
||||
let int64_of_bytes b =
|
||||
Bytes.get_int64_le b 0
|
||||
|
||||
|
||||
let int_of_bytes b =
|
||||
int64_of_bytes b
|
||||
|> Int64.to_int
|
||||
|
||||
|
||||
let float_of_bytes b =
|
||||
int64_of_bytes b
|
||||
|> Int64.float_of_bits
|
||||
|
||||
|
||||
let bytes_of_float f =
|
||||
Int64.bits_of_float f
|
||||
|> bytes_of_int64
|
||||
|
||||
"
|
||||
|
||||
let template = format_of_string "
|
||||
@ -175,11 +211,15 @@ module %s : sig
|
||||
val to_%s : t -> %s
|
||||
val of_%s : %s %s -> t
|
||||
val to_string : t -> string
|
||||
val to_bytes : t -> bytes
|
||||
val of_bytes : bytes -> t
|
||||
end = struct
|
||||
type t = %s [@@deriving sexp]
|
||||
let to_%s x = x
|
||||
let of_%s %s x = ( %s x )
|
||||
let to_string x = %s.to_string x
|
||||
let to_bytes x = %s.to_bytes x
|
||||
let of_bytes b = %s.of_bytes b
|
||||
end
|
||||
|
||||
"
|
||||
@ -203,7 +243,7 @@ let parse_input input=
|
||||
and name = String_ext.strip name in
|
||||
let typ_cap = String.capitalize_ascii typ in
|
||||
let newstring = Printf.sprintf template name typ typ typ params_val typ typ
|
||||
typ typ params ( String_ext.strip text ) typ_cap
|
||||
typ typ params ( String_ext.strip text ) typ_cap typ_cap typ_cap
|
||||
in
|
||||
List.rev (parse (newstring::result) tail )
|
||||
in
|
||||
@ -223,9 +263,11 @@ module %s : sig
|
||||
val get_max : unit -> %s
|
||||
val of_%s : ?min:%s -> ?max:%s -> %s -> t
|
||||
val to_string : t -> string
|
||||
val to_bytes : t -> bytes
|
||||
end = struct
|
||||
type t = %s [@@deriving sexp]
|
||||
let to_string x = %s.to_string x
|
||||
let to_bytes x = %s.to_bytes x
|
||||
let get_max () =
|
||||
if (Ezfio.has_%s ()) then
|
||||
Ezfio.get_%s ()
|
||||
@ -251,6 +293,10 @@ end = struct
|
||||
end
|
||||
"
|
||||
|
||||
(*
|
||||
val of_bytes : bytes -> t
|
||||
let of_bytes x = %s.of_bytes x
|
||||
*)
|
||||
|
||||
let parse_input_ezfio input=
|
||||
let parse s =
|
||||
@ -271,9 +317,10 @@ let parse_input_ezfio input=
|
||||
| [ name ; typ ; ezfio_func ; min ; max ; msg ] -> (name, typ, ezfio_func, min, max, msg)
|
||||
| _ -> assert false
|
||||
in
|
||||
let typ_cap = String.capitalize_ascii typ in
|
||||
Printf.sprintf ezfio_template
|
||||
name typ typ typ typ typ typ typ typ (String.capitalize_ascii typ)
|
||||
ezfio_func ezfio_func max min typ typ max msg min name (String.capitalize_ascii typ)
|
||||
name typ typ typ typ typ typ typ typ typ_cap typ_cap
|
||||
ezfio_func ezfio_func max min typ typ max msg min name typ_cap
|
||||
end
|
||||
| _ -> failwith "Error in input_ezfio"
|
||||
in
|
||||
@ -296,7 +343,8 @@ let input_lines filename =
|
||||
let create_ezfio_handler () =
|
||||
let lines =
|
||||
input_lines "ezfio.ml"
|
||||
|> List.mapi (fun i l -> if i > 417 then Some l else None)
|
||||
(* /!\ Change when ezfio.ml changes *)
|
||||
|> List.mapi (fun i l -> if i > 442 then Some l else None)
|
||||
|> List.filter (fun x -> x <> None)
|
||||
|> List.map (fun x ->
|
||||
match x with
|
||||
@ -355,9 +403,9 @@ match msg with " ] @
|
||||
|
||||
(** Main *)
|
||||
let () =
|
||||
print_endline untouched;
|
||||
parse_input input_data ;
|
||||
parse_input_ezfio input_ezfio;
|
||||
print_endline untouched;
|
||||
create_ezfio_handler ()
|
||||
|
||||
|
||||
|
||||
@ -18,12 +18,6 @@ OBJ="${OBJ} IRPF90_temp/ZMQ/f77_zmq_module.o"
|
||||
INCLUDES="${INCLUDES} -I AO -I SAMPLING -I TOOLS -I JASTROW -I MAIN -I PROPERTIES -I ZMQ"
|
||||
IRPF90_FLAGS="${IRPF90_FLAGS} ${INCLUDES}"
|
||||
|
||||
# Check IRPF90 version
|
||||
if [[ $( ${IRPF90} -v | python2 -c "import sys ; print float(sys.stdin.read().rsplit('.',1)[0]) >= 1.6") == False ]]
|
||||
then
|
||||
echo "IRPF90 version >= 1.6 required"
|
||||
exit -1
|
||||
fi
|
||||
|
||||
export IRPF90 IRPF90_FLAGS INCLUDES LIB SRC OBJ
|
||||
|
||||
|
||||
@ -145,6 +145,14 @@ let to_string = function
|
||||
for p in properties_qmcvar:
|
||||
print >>file, """| %(P)s -> "%(P)s" """%{'P':p[1].capitalize(), 'p':p[1]}
|
||||
print >>file, """;;
|
||||
|
||||
let of_bytes x =
|
||||
Bytes.to_string x
|
||||
|> of_string
|
||||
|
||||
let to_bytes x =
|
||||
to_string x
|
||||
|> Bytes.of_string
|
||||
"""
|
||||
|
||||
# is_scalar
|
||||
|
||||
277
src/MAIN/admc.org
Normal file
277
src/MAIN/admc.org
Normal file
@ -0,0 +1,277 @@
|
||||
#+TITLE: Asynchronous DMC
|
||||
#+AUTHOR: Anthony Scemama
|
||||
#+EMAIL: scemama@irsamc.ups-tlse.fr
|
||||
|
||||
|
||||
#+PROPERTY: header-args :tangle no :noweb yes
|
||||
|
||||
|
||||
* Main program
|
||||
|
||||
** Declarations
|
||||
|
||||
#+NAME: declarations
|
||||
#+begin_src f90
|
||||
include '../types.F'
|
||||
|
||||
integer :: iter
|
||||
integer :: k_full ! Index of walkers in elec_coord_full
|
||||
integer :: k_new ! Index of walkers in elec_coord_new
|
||||
integer :: iw ! Number of copies in branching
|
||||
integer :: l
|
||||
|
||||
real, allocatable :: elec_coord_new(:,:,:)
|
||||
|
||||
double precision :: w
|
||||
double precision, allocatable :: E_out(:), w_sum(:)
|
||||
|
||||
double precision, external :: qmc_ranf
|
||||
|
||||
allocate(elec_coord_new(elec_num+1,3,walk_num))
|
||||
allocate(E_out(walk_num), w_sum(walk_num))
|
||||
#+end_src
|
||||
|
||||
** Main flow
|
||||
|
||||
- Fetch ~walk_num~ electron coordinates in ~elec_coord_full~
|
||||
- For each set of coordinates,
|
||||
- Make a PDMC trajectory, and output the weight ~w~
|
||||
- Perform branching depending on the value of the weight
|
||||
- Store the new sets of coordinates in ~elec_coord_new~
|
||||
- When ~elec_coord_new~ is full, send it to the server
|
||||
|
||||
#+begin_src f90 :tangle "admc.irp.f"
|
||||
program admc
|
||||
call run
|
||||
call ezfio_finish
|
||||
end program admc
|
||||
|
||||
subroutine run
|
||||
implicit none
|
||||
|
||||
<<declarations>>
|
||||
|
||||
! Initialization
|
||||
if (vmc_algo /= t_Brownian) then
|
||||
call abrt(irp_here,'DMC should run with Brownian algorithm')
|
||||
endif
|
||||
|
||||
do iter=1,1000
|
||||
! call read_coords()
|
||||
k_new = 1
|
||||
do k_full=1,walk_num
|
||||
call pdmc_trajectory(k_full, w, E_out(k_full), w_sum(k_full))
|
||||
|
||||
<<branching>>
|
||||
|
||||
if (k_new >= walk_num) then
|
||||
w_sum(k_full+1:) = 0.d0
|
||||
exit
|
||||
end if
|
||||
end do
|
||||
|
||||
k_new = k_new-1
|
||||
elec_coord_full(1:elec_num+1,1:3,1:k_new) = &
|
||||
elec_coord_new(1:elec_num+1,1:3,1:k_new)
|
||||
|
||||
! call write_coords(k_new)
|
||||
call write_energy(walk_num, E_out, w_sum)
|
||||
end do
|
||||
|
||||
end subroutine run
|
||||
|
||||
<<read_coords>>
|
||||
<<write_coords>>
|
||||
<<write_energy>>
|
||||
<<pdmc_trajectory>>
|
||||
#+end_src
|
||||
|
||||
** Branching
|
||||
|
||||
#+NAME: branching
|
||||
#+begin_src f90
|
||||
! Find number of copies
|
||||
iw = int(w)
|
||||
w = w - int(w)
|
||||
if (qmc_ranf() < w) then
|
||||
iw = iw+1
|
||||
end if
|
||||
|
||||
! Duplicate walker
|
||||
do l=1,iw
|
||||
elec_coord_new(1:elec_num+1,1:3,k_new) = &
|
||||
elec_coord(1:elec_num+1,1:3)
|
||||
k_new = k_new+1
|
||||
if (k_new >= walk_num) exit
|
||||
end do
|
||||
|
||||
#+end_src
|
||||
|
||||
* Read/write
|
||||
|
||||
** Read coordinates
|
||||
|
||||
Fetch a new set of coordinates for ~walk_num~ walkers from the pool of coordinates.
|
||||
|
||||
#+NAME: read_coords
|
||||
#+begin_src f90
|
||||
subroutine read_coords()
|
||||
implicit none
|
||||
|
||||
integer :: i, k
|
||||
|
||||
do k=1,walk_num
|
||||
do i=1,elec_num
|
||||
read(*,*) elec_coord_full(i,1:3,k)
|
||||
end do
|
||||
end do
|
||||
|
||||
SOFT_TOUCH elec_coord_full
|
||||
|
||||
end subroutine read_coords
|
||||
#+end_src
|
||||
|
||||
** Write coordinates
|
||||
|
||||
Send the current set of coordinates for ~walk_num~ walkers to the pool of coordinates.
|
||||
|
||||
#+NAME: write_coords
|
||||
#+begin_src f90
|
||||
subroutine write_coords()
|
||||
implicit none
|
||||
|
||||
integer :: i, k
|
||||
|
||||
do k=1,walk_num
|
||||
do i=1,elec_num
|
||||
write(*,*) 'C', elec_coord_full(i,1:3,k)
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine write_coords
|
||||
#+end_src
|
||||
|
||||
** Write energy
|
||||
|
||||
Compute the weighted average over the computed energies.
|
||||
\[
|
||||
E = \frac{\sum_i w_i E_i}{\sum_i w_i}
|
||||
\]
|
||||
|
||||
#+NAME: write_energy
|
||||
#+begin_src f90
|
||||
subroutine write_energy(walk_num_, E_out, w_sum)
|
||||
implicit none
|
||||
integer, intent(in) :: walk_num_
|
||||
double precision, intent(in) :: E_out(walk_num_)
|
||||
double precision, intent(in) :: w_sum(walk_num_)
|
||||
|
||||
integer :: i, k
|
||||
double precision :: E, S
|
||||
|
||||
E = 0.d0
|
||||
S = 0.d0
|
||||
do k=1,walk_num
|
||||
S = S + w_sum(k)
|
||||
E = E + w_sum(k) * E_out(k)
|
||||
end do
|
||||
write(*,*) 'E', E/S, S
|
||||
|
||||
end subroutine write_energy
|
||||
#+end_src
|
||||
|
||||
* PDMC trajectory
|
||||
|
||||
Computes a PDMC trajectory until the weight ~w~ is $1/2 < w < 3/2$.
|
||||
The energy of the trajectory is computed as
|
||||
\[
|
||||
E = \frac{\sum_i w_i E(R_i)}{\sum_i w_i}
|
||||
\]
|
||||
|
||||
The function returns:
|
||||
- ~w~: the last of all $w_i$
|
||||
- ~E_out~: The average energy $E$ of the trajectory
|
||||
- ~w_sum~: The sum of the weights
|
||||
|
||||
#+NAME: declarations_pdmc
|
||||
#+begin_src f90
|
||||
integer :: i,j,l
|
||||
double precision :: delta
|
||||
|
||||
! If true, continue to make more steps
|
||||
logical :: loop
|
||||
|
||||
! Max number of steps
|
||||
integer :: imax
|
||||
integer, parameter :: nmax=10000
|
||||
|
||||
! Brownian step variables
|
||||
double precision :: p,q
|
||||
real :: delta_x
|
||||
logical :: accepted
|
||||
|
||||
! Local energies from the past
|
||||
double precision :: E_loc_save(4)
|
||||
double precision :: w
|
||||
|
||||
#+end_src
|
||||
|
||||
#+NAME: pdmc_trajectory
|
||||
#+begin_src f90
|
||||
subroutine pdmc_trajectory(k_full, pdmc_weight, E_out, w_sum)
|
||||
implicit none
|
||||
|
||||
integer, intent(in) :: k_full
|
||||
double precision, intent(out) :: pdmc_weight, E_out, w_sum
|
||||
|
||||
<<declarations_pdmc>>
|
||||
|
||||
elec_coord(1:elec_num+1,1:3) = elec_coord_full(1:elec_num+1,1:3,k_full)
|
||||
TOUCH elec_coord
|
||||
|
||||
E_out = 0.d0
|
||||
w_sum = 0.d0
|
||||
|
||||
E_loc_save(1:4) = E_loc
|
||||
|
||||
pdmc_weight = 1.d0
|
||||
loop = .True.
|
||||
|
||||
do imax = 1, nmax
|
||||
|
||||
call brownian_step(p,q,accepted,delta_x)
|
||||
|
||||
! delta = (9.d0*E_loc+19.d0*E_loc_save(1)-5.d0*E_loc_save(2)+E_loc_save(3))/24.d0
|
||||
delta = E_loc
|
||||
delta = (delta - E_ref)*p
|
||||
|
||||
if (delta >= 0.d0) then
|
||||
w = dexp(-dtime_step*delta)
|
||||
else
|
||||
w = 2.d0-dexp(dtime_step*delta)
|
||||
endif
|
||||
elec_coord(elec_num+1,1) += p*time_step
|
||||
elec_coord(elec_num+1,2) = E_loc
|
||||
elec_coord(elec_num+1,3) = pdmc_weight
|
||||
if (accepted) then
|
||||
E_loc_save(4) = E_loc_save(3)
|
||||
E_loc_save(3) = E_loc_save(2)
|
||||
E_loc_save(2) = E_loc_save(1)
|
||||
E_loc_save(1) = E_loc
|
||||
endif
|
||||
|
||||
w_sum = w_sum + pdmc_weight
|
||||
E_out = E_out + pdmc_weight * E_loc
|
||||
|
||||
pdmc_weight = pdmc_weight * w
|
||||
|
||||
loop = pdmc_weight > 0.5d0 .and. pdmc_weight < 2.0d0
|
||||
if (.not.loop) exit
|
||||
|
||||
end do
|
||||
|
||||
E_out = E_out / w_sum
|
||||
|
||||
end subroutine pdmc_trajectory
|
||||
#+end_src
|
||||
|
||||
125
src/MAIN/admc.py
Executable file
125
src/MAIN/admc.py
Executable file
@ -0,0 +1,125 @@
|
||||
#!/usr/bin/env python3
|
||||
|
||||
from mpi4py import MPI
|
||||
import sys
|
||||
import gzip
|
||||
import random
|
||||
import math
|
||||
import subprocess
|
||||
|
||||
admc_exec = "/home/scemama/qmcchem/src/MAIN/admc"
|
||||
n_walk_per_proc = 10
|
||||
|
||||
def start():
|
||||
return subprocess.Popen(
|
||||
[ admc_exec, sys.argv[1] ],
|
||||
stdin=subprocess.PIPE,
|
||||
stdout=subprocess.PIPE,
|
||||
stderr=subprocess.PIPE)
|
||||
|
||||
|
||||
def read(process,len_walk):
|
||||
line = process.stdout.readline().decode("utf-8").strip()
|
||||
walk_num = int(line)
|
||||
walkers = []
|
||||
print(walk_num)
|
||||
for k in range(walk_num):
|
||||
w = []
|
||||
for i in range(len_walk):
|
||||
line = process.stdout.readline().decode("utf-8").strip()
|
||||
w.append( line )
|
||||
w = '\n'.join(w)
|
||||
walkers.append(w)
|
||||
|
||||
_, E, W = process.stdout.readline().decode("utf-8").split()
|
||||
return walkers, float(E), float(W)
|
||||
|
||||
|
||||
def write(process, message):
|
||||
process.stdin.write(f"{message}\n".encode("utf-8"))
|
||||
process.stdin.flush()
|
||||
|
||||
|
||||
def terminate(process):
|
||||
process.stdin.close()
|
||||
process.terminate()
|
||||
process.wait(timeout=0.2)
|
||||
|
||||
def print_energy(EnergyWeight, Energy2Weight, Weight, N):
|
||||
e = EnergyWeight / Weight
|
||||
e2 = Energy2Weight / Weight
|
||||
err = math.sqrt(abs(e*e - e2) / max(1,(N-1)) )
|
||||
print("%f +/- %f"%(e, err))
|
||||
return err
|
||||
|
||||
def main():
|
||||
try:
|
||||
input_dir = sys.argv[1]
|
||||
except:
|
||||
print("syntax: argv[0] [FILE]")
|
||||
sys.exit(-1)
|
||||
|
||||
# Pool of electron coordinates
|
||||
with gzip.open(input_dir+"/electrons/elec_coord_pool.gz","r") as f:
|
||||
data = f.read().decode("utf-8").split()
|
||||
|
||||
len_walk = int(data[1])*int(data[2])
|
||||
icount = 0
|
||||
buffer = []
|
||||
walkers = []
|
||||
for d in data[4:]:
|
||||
buffer.append(d)
|
||||
icount += 1
|
||||
if (icount == len_walk):
|
||||
walkers.append(buffer)
|
||||
buffer = []
|
||||
icount = 0
|
||||
|
||||
walkers = [ '\n'.join(x) for x in walkers ]
|
||||
do_loop = True
|
||||
|
||||
EnergyWeight = 0.
|
||||
Energy2Weight = 0.
|
||||
Weight = 0.
|
||||
NSamples = 0.
|
||||
|
||||
# Start processes
|
||||
proc = start()
|
||||
while do_loop:
|
||||
|
||||
# Once every 1000, shuffle the list of walkers
|
||||
if random.random() < 0.01:
|
||||
print("SHUFFLE")
|
||||
random.shuffle(walkers)
|
||||
|
||||
# Pick new walkers
|
||||
new_coords = walkers[:n_walk_per_proc]
|
||||
walkers = walkers[n_walk_per_proc:]
|
||||
|
||||
# Send new walkers to the process
|
||||
write(proc, '\n'.join(new_coords))
|
||||
|
||||
# Fetch new walkers from the process
|
||||
new_coords, e_new, w_new = read(proc, len_walk)
|
||||
walkers += new_coords
|
||||
|
||||
# Print energy
|
||||
ew = e_new * w_new
|
||||
EnergyWeight += ew
|
||||
Energy2Weight += e_new * ew
|
||||
Weight += w_new
|
||||
NSamples += 1.
|
||||
print (len(walkers))
|
||||
err = print_energy(EnergyWeight, Energy2Weight, Weight, NSamples)
|
||||
|
||||
if err < 1.e-3:
|
||||
do_loop = False
|
||||
|
||||
terminate(proc)
|
||||
return
|
||||
|
||||
|
||||
|
||||
|
||||
if __name__ == "__main__":
|
||||
main()
|
||||
@ -1,3 +1,4 @@
|
||||
IRPF90=irpf90
|
||||
IRPF90+= $(IRPF90_FLAGS)
|
||||
include irpf90.make
|
||||
export
|
||||
|
||||
Loading…
Reference in New Issue
Block a user