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Working on configure

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This commit is contained in:
Anthony Scemama 2022-01-03 13:18:45 +01:00
parent 64a6454fd7
commit 6fe10712d0
14 changed files with 746 additions and 12 deletions
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6
.gitmodules vendored Normal file
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[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

@ -0,0 +1 @@
Subproject commit ed1df9f3c1f51752656ca98da5693a4119add05c

11
Makefile
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@ -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
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# 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

36
configure.ac
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@ -4,22 +4,52 @@
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_FC
#AC_PROG_INSTALL
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])

1
f77_zmq Submodule

@ -0,0 +1 @@
Subproject commit 934e063881553e42d81c5d1aaed35822988529f0

241
m4/ax_blas.m4 Normal file
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# ===========================================================================
# 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

4
m4/ax_irpf90.m4
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@ -65,5 +65,9 @@ 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
])

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m4/ax_lapack.m4 Normal file
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@ -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

5
m4/ax_zmq.m4
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@ -60,8 +60,13 @@ AC_DEFUN([AX_ZMQ], [
#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)

6
scripts/compile_src.sh
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@ -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

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src/MAIN/admc.org Normal file
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@ -0,0 +1,229 @@
#+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
double precision :: w, E_out, w_sum
double precision, allocatable :: elec_coord_new(:,:,:)
double precision, external :: qmc_ranf
allocate(elec_coord_new(elec_num+1,3,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=1,2
call read_coords()
k_new = 1
do while (k_new < walk_num)
call pdmc_trajectory(k_full, w, E_out, w_sum)
write(*,*) 'E', E_out, w_sum
k_full = k_full+1
if (k_full > walk_num) k_full = 1
<<branching>>
end do
elec_coord_full(1:elec_num+1,1:3,1:walk_num) = &
elec_coord_new(1:elec_num+1,1:3,1:walk_num)
call write_coords()
end do
end subroutine run
<<read_coords>>
<<write_coords>>
<<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_full(1:elec_num+1,1:3,k_full)
k_new = k_new+1
if (k_new > walk_num) exit
end do
#+end_src
* Read/write coordinates
** Read
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
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
* 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:
- ~pdmc_weight~: 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
! Brownian step variables
double precision :: p,q
real :: delta_x
logical :: accepted
! Local energies from the past
double precision :: E_loc_save(4)
#+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 while (loop)
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 = (delta - E_ref)*p
if (delta >= 0.d0) then
pdmc_weight = dexp(-dtime_step*delta)
else
pdmc_weight = 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
w_sum = w_sum + pdmc_weight
E_out = E_out + pdmc_weight * E_loc
loop = pdmc_weight > 0.5d0 .or. pdmc_weight < 1.5d0
end do
elec_coord_full(1:elec_num+1,1:3,k_full) = elec_coord(1:elec_num+1,1:3)
SOFT_TOUCH elec_coord_full
end subroutine pdmc_trajectory
#+end_src

1
src/Makefile
View File

@ -1,3 +1,4 @@
IRPF90=irpf90
IRPF90+= $(IRPF90_FLAGS)
include irpf90.make
export