mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 20:36:01 +01:00
Merge branch 'master' of github.com:TREX-CoE/qmckl
This commit is contained in:
commit
ce9909a6f7
108
.github/workflows/test-build.yml
vendored
108
.github/workflows/test-build.yml
vendored
@ -18,70 +18,94 @@ jobs:
|
||||
- name: Install dependencies
|
||||
run: sudo apt-get install emacs autoconf libhdf5-dev
|
||||
|
||||
- name: Install trexio
|
||||
#- name: Install trexio from the distribution tarball
|
||||
# run: |
|
||||
# export TAG=v2.1.0
|
||||
# export VERSION=2.1.0
|
||||
# wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${VERSION}.tar.gz
|
||||
# tar -zxf trexio-${VERSION}.tar.gz
|
||||
# cd trexio-${VERSION}
|
||||
# ./configure --prefix=/usr
|
||||
# make -j 4
|
||||
# sudo make install
|
||||
- name: Install the latest TREXIO from the GitHub clone
|
||||
run: |
|
||||
export TAG=v2.1.0
|
||||
export VERSION=2.1.0
|
||||
wget https://github.com/TREX-CoE/trexio/releases/download/${TAG}/trexio-${VERSION}.tar.gz
|
||||
tar -zxf trexio-${VERSION}.tar.gz
|
||||
cd trexio-${VERSION}
|
||||
git clone https://github.com/TREX-CoE/trexio.git
|
||||
cd trexio
|
||||
./autogen.sh
|
||||
./configure --prefix=/usr
|
||||
make -j 8
|
||||
make -j 4
|
||||
sudo make install
|
||||
|
||||
- name: Build
|
||||
- name: Build QMCkl
|
||||
run: |
|
||||
./autogen.sh
|
||||
./configure --enable-silent-rules --enable-debug
|
||||
make -j 8
|
||||
make -j 4
|
||||
|
||||
- name: Run test
|
||||
run: |
|
||||
make -j check
|
||||
run: make -j 4 check
|
||||
|
||||
- name: Archive test log file
|
||||
if: failure()
|
||||
uses: actions/upload-artifact@v2
|
||||
with:
|
||||
name: test-report
|
||||
name: test-report-ubuntu
|
||||
path: test-suite.log
|
||||
|
||||
- name: Dist test
|
||||
run: |
|
||||
make distcheck
|
||||
run: make distcheck
|
||||
|
||||
- name: Archive test log file
|
||||
if: failure()
|
||||
uses: actions/upload-artifact@v2
|
||||
with:
|
||||
name: dist-report
|
||||
name: dist-report-ubuntu
|
||||
path: test-suite.log
|
||||
|
||||
x86_macos:
|
||||
|
||||
# x86_macos:
|
||||
#
|
||||
# runs-on: macos-latest
|
||||
# name: x86 MacOS latest
|
||||
#
|
||||
# steps:
|
||||
# - uses: actions/checkout@v2
|
||||
# - name: install dependencies
|
||||
# run: |
|
||||
# brew install gfortran-10
|
||||
# brew install emacs
|
||||
# brew install autoconf automake libtool
|
||||
# - name: install trexio
|
||||
# run: |
|
||||
# wget https://github.com/TREX-CoE/trexio/releases/download/v1.0/trexio-1.0.0.tar.gz
|
||||
# tar -zxf trexio-1.0.0.tar.gz
|
||||
# cd trexio-1.0.0
|
||||
# ./configure
|
||||
# make -j 8
|
||||
# sudo make install
|
||||
# - name: Run test
|
||||
# run: |
|
||||
# ./autogen.sh
|
||||
# ./configure --enable-silent-rules --enable-debug
|
||||
# make -j 8
|
||||
# make -j check
|
||||
# make distcheck
|
||||
runs-on: macos-latest
|
||||
name: x86 MacOS latest
|
||||
|
||||
steps:
|
||||
- uses: actions/checkout@v2
|
||||
- name: install dependencies
|
||||
run: brew install emacs hdf5 automake pkg-config
|
||||
|
||||
- name: Symlink gfortran (macOS)
|
||||
if: runner.os == 'macOS'
|
||||
run: |
|
||||
# make sure gfortran is available
|
||||
# https://github.com/actions/virtual-environments/issues/2524
|
||||
# https://github.com/cbg-ethz/dce/blob/master/.github/workflows/pkgdown.yaml
|
||||
sudo ln -s /usr/local/bin/gfortran-10 /usr/local/bin/gfortran
|
||||
sudo mkdir /usr/local/gfortran
|
||||
sudo ln -s /usr/local/Cellar/gcc@10/*/lib/gcc/10 /usr/local/gfortran/lib
|
||||
gfortran --version
|
||||
|
||||
- name: Install the latest TREXIO from the GitHub clone
|
||||
run: |
|
||||
git clone https://github.com/TREX-CoE/trexio.git
|
||||
cd trexio
|
||||
./autogen.sh
|
||||
./configure --prefix=${PWD}/_install --enable-silent-rules
|
||||
make -j 4
|
||||
make install
|
||||
|
||||
- name: Build QMCkl
|
||||
run: |
|
||||
export PKG_CONFIG_PATH=${PWD}/trexio/_install/lib/pkgconfig:$PKG_CONFIG_PATH
|
||||
./autogen.sh
|
||||
./configure --enable-silent-rules --enable-debug
|
||||
make -j 4
|
||||
|
||||
- name: Run test
|
||||
run: make -j 4 check
|
||||
|
||||
- name: Archive test log file
|
||||
if: failure()
|
||||
uses: actions/upload-artifact@v2
|
||||
with:
|
||||
name: test-report-macos
|
||||
path: test-suite.log
|
||||
|
||||
@ -47,9 +47,9 @@ pkgconfig_DATA = pkgconfig/qmckl.pc
|
||||
qmckl_h = include/qmckl.h
|
||||
include_HEADERS = $(qmckl_h)
|
||||
|
||||
test_qmckl_f = tests/qmckl_f.f90
|
||||
test_qmckl_f = tests/qmckl_f.F90
|
||||
test_qmckl_fo = tests/qmckl_f.o
|
||||
src_qmckl_f = src/qmckl_f.f90
|
||||
src_qmckl_f = src/qmckl_f.F90
|
||||
src_qmckl_fo = src/qmckl_f.o
|
||||
header_tests = tests/chbrclf.h tests/n2.h
|
||||
|
||||
@ -139,7 +139,7 @@ cat_h_verbose_0 = @echo " HEADER $@";
|
||||
## Rules
|
||||
## =====
|
||||
|
||||
SUFFIXES = .f90 .h .org .c _f.f90 _func.h _type.h _private_func.h _private_type.h
|
||||
SUFFIXES = .F90 .h .org .c _f.F90 _func.h _type.h _private_func.h _private_type.h
|
||||
|
||||
$(test_qmckl_f): $(src_qmckl_f)
|
||||
cp $(src_qmckl_f) $(test_qmckl_f)
|
||||
|
||||
30
configure.ac
30
configure.ac
@ -46,6 +46,22 @@ AS_IF([test -d ${srcdir}/.git],
|
||||
[enable_maintainer_mode="no"]
|
||||
)
|
||||
|
||||
AC_ARG_WITH(ifort, [AS_HELP_STRING([--with-ifort],[Use Intel Fortran compiler])], with_ifort=$withval, with_ifort=no)
|
||||
AS_IF([test "$with_ifort" == "yes"], [
|
||||
FC=ifort
|
||||
FCFLAGS="-xHost -ip -O2 -ftz -finline -g -mkl=sequential" ])
|
||||
|
||||
AC_ARG_WITH(icc, [AS_HELP_STRING([--with-icc],[Use Intel C compiler])], with_icc=$withval, with_icc=no)
|
||||
AS_IF([test "$with_icc" == "yes"], [
|
||||
FC=icc
|
||||
CFLAGS="-xHost -ip -O2 -ftz -finline -g -mkl=sequential" ])
|
||||
|
||||
AS_IF([test "$with_icc"."$with_ifort" == "yes.yes"], [
|
||||
ax_blas_ok="yes"
|
||||
ax_lapack_ok="yes"
|
||||
BLAS_LIBS=""
|
||||
LAPACK_LIBS=""])
|
||||
|
||||
AM_PROG_AR
|
||||
AM_MAINTAINER_MODE()
|
||||
LT_INIT
|
||||
@ -71,14 +87,16 @@ AC_LANG(C)
|
||||
|
||||
# Checks for programs.
|
||||
AC_PROG_CC
|
||||
AC_PROG_F77
|
||||
|
||||
# Make sure the c compiler supports C99
|
||||
m4_version_prereq([2.70],[], [AC_PROG_CC_C99])
|
||||
AS_IF([test "$ac_cv_prog_cc_c99" = "no"], [AC_MSG_ERROR([The compiler does not support C99])])
|
||||
AC_PROG_CC_C_O
|
||||
AC_PROG_F77
|
||||
AC_PROG_FC
|
||||
AC_PROG_FC_C_O
|
||||
AC_FC_SRCEXT([f90])
|
||||
AC_FC_PP_DEFINE
|
||||
AC_FC_SRCEXT([F90])
|
||||
AC_FC_FREEFORM
|
||||
LT_INIT
|
||||
AC_PROG_INSTALL
|
||||
@ -175,6 +193,7 @@ AX_BLAS([], [AC_MSG_ERROR([BLAS was not found.])])
|
||||
|
||||
## LAPACK
|
||||
AX_LAPACK([], [AC_MSG_ERROR([LAPACK was not found.])])
|
||||
AS_IF([test "$BLAS_LIBS" == "$LAPACK_LIBS"], [BLAS_LIBS=""])
|
||||
|
||||
|
||||
# Specific options required with some compilers
|
||||
@ -193,6 +212,10 @@ esac
|
||||
|
||||
|
||||
# Options.
|
||||
AC_ARG_ENABLE(hpc, [AS_HELP_STRING([--enable-hpc],[Use HPC-optimized functions])], HAVE_HPC=$enableval, HAVE_HPC=no)
|
||||
AS_IF([test "$HAVE_HPC" = "yes"], [
|
||||
AC_DEFINE([HAVE_HPC], [1], [If defined, activate HPC routines])
|
||||
])
|
||||
|
||||
AC_ARG_ENABLE(debug, [AS_HELP_STRING([--enable-debug],[compile for debugging])], ok=$enableval, ok=no)
|
||||
if test "$ok" = "yes"; then
|
||||
@ -308,7 +331,7 @@ fi
|
||||
#mkl-dynamic-lp64-seq
|
||||
|
||||
PKG_LIBS="$PKG_LIBS $LIBS"
|
||||
LIBS="$BLAS_LIBS $LAPACK_LIBS $BLAS_LIBS $PKG_LIBS"
|
||||
LIBS="$BLAS_LIBS $LAPACK_LIBS $PKG_LIBS"
|
||||
CFLAGS="$CFLAGS $PKG_CFLAGS"
|
||||
AC_SUBST([PKG_LIBS])
|
||||
AC_SUBST([PKG_CFLAGS])
|
||||
@ -337,6 +360,7 @@ FCLAGS..........: ${FCFLAGS}
|
||||
LDFLAGS:........: ${LDFLAGS}
|
||||
LIBS............: ${LIBS}
|
||||
USE CHAMELEON...: ${with_chameleon}
|
||||
HPC version.....: ${HAVE_HPC}
|
||||
|
||||
Package features:
|
||||
${ARGS}
|
||||
|
||||
843
org/qmckl_ao.org
843
org/qmckl_ao.org
File diff suppressed because it is too large
Load Diff
@ -872,7 +872,7 @@ end function test_qmckl_dist
|
||||
pairs of points in two sets, one point within each set:
|
||||
|
||||
\[
|
||||
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
|
||||
C_{ij} = \left( 1 - \exp \left(-\kappa C_{ij} \right) \right)/\kappa
|
||||
\]
|
||||
|
||||
If the input array is normal (~'N'~), the xyz coordinates are in
|
||||
|
||||
@ -401,7 +401,7 @@ qmckl_get_electron_rescale_factor_en (const qmckl_context context, double* const
|
||||
| | Normal | Transposed |
|
||||
|---------+--------------------------+--------------------------|
|
||||
| C | ~[walk_num*elec_num][3]~ | ~[3][walk_num*elec_num]~ |
|
||||
| Fortran | ~(3,walk_num*elec_num)~ | ~(walk_num*elec_num, 3)~ |
|
||||
| Fortran | ~(3,walk_num*elec_num)~ | ~(walk_num*elec_num, 3)~ |
|
||||
|
||||
|
||||
#+begin_src c :comments org :tangle (eval h_func) :exports none
|
||||
@ -978,7 +978,7 @@ qmckl_exit_code qmckl_provide_ee_distance(qmckl_context context)
|
||||
| ~context~ | ~qmckl_context~ | in | Global state |
|
||||
| ~elec_num~ | ~int64_t~ | in | Number of electrons |
|
||||
| ~walk_num~ | ~int64_t~ | in | Number of walkers |
|
||||
| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
|
||||
| ~coord~ | ~double[3][walk_num][elec_num]~ | in | Electron coordinates |
|
||||
| ~ee_distance~ | ~double[walk_num][elec_num][elec_num]~ | out | Electron-electron distances |
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
@ -2493,7 +2493,7 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
|
||||
integer*8 , intent(in) :: walk_num
|
||||
double precision , intent(in) :: elec_coord(elec_num,walk_num,3)
|
||||
double precision , intent(in) :: nucl_coord(nucl_num,3)
|
||||
double precision , intent(out) :: en_distance_rescaled_deriv_e(elec_num,nucl_num,walk_num)
|
||||
double precision , intent(out) :: en_distance_rescaled_deriv_e(4,elec_num,nucl_num,walk_num)
|
||||
|
||||
integer*8 :: k
|
||||
|
||||
@ -2529,7 +2529,7 @@ integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num,
|
||||
info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, nucl_num, &
|
||||
elec_coord(1,k,1), elec_num*walk_num, &
|
||||
nucl_coord, nucl_num, &
|
||||
en_distance_rescaled_deriv_e(1,1,k), elec_num, rescale_factor_kappa_en)
|
||||
en_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_en)
|
||||
if (info /= QMCKL_SUCCESS) then
|
||||
exit
|
||||
endif
|
||||
|
||||
File diff suppressed because it is too large
Load Diff
@ -1645,9 +1645,9 @@ end function qmckl_compute_drift_vector_f
|
||||
#+begin_src c :tangle (eval c_test) :exports none
|
||||
// Calculate the Drift vector
|
||||
|
||||
double drift_vector[walk_num][3];
|
||||
double drift_vector[walk_num][elec_num][3];
|
||||
|
||||
rc = qmckl_get_drift_vector(context, &(drift_vector[0][0]));
|
||||
rc = qmckl_get_drift_vector(context, &(drift_vector[0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
#+end_src
|
||||
* End of files :noexport:
|
||||
|
||||
148
org/qmckl_mo.org
148
org/qmckl_mo.org
@ -90,11 +90,11 @@ int main() {
|
||||
|
||||
Computed data:
|
||||
|
||||
|---------------+-------------------------+----------------------------------------------------------------------------------------|
|
||||
|---------------+-------------------------+----------------------------------------------------------------------------------------|
|
||||
| ~mo_vgl~ | ~[5][elec_num][mo_num]~ | Value, gradients, Laplacian of the MOs at electron positions |
|
||||
| ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at electron positions |
|
||||
|---------------+-------------------------+----------------------------------------------------------------------------------------|
|
||||
|---------------+--------------------------+-------------------------------------------------------------------------------------|
|
||||
|---------------+--------------------------+-------------------------------------------------------------------------------------|
|
||||
| ~mo_vgl~ | ~[point_num][5][mo_num]~ | Value, gradients, Laplacian of the MOs at point positions |
|
||||
| ~mo_vgl_date~ | ~uint64_t~ | Late modification date of Value, gradients, Laplacian of the MOs at point positions |
|
||||
|---------------+--------------------------+-------------------------------------------------------------------------------------|
|
||||
|
||||
** Data structure
|
||||
|
||||
@ -388,7 +388,7 @@ qmckl_exit_code qmckl_get_mo_basis_vgl(qmckl_context context, double* const mo_v
|
||||
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
|
||||
assert (ctx != NULL);
|
||||
|
||||
size_t sze = 5 * ctx->electron.num * ctx->mo_basis.mo_num;
|
||||
size_t sze = 5 * ctx->point.num * ctx->mo_basis.mo_num;
|
||||
memcpy(mo_vgl, ctx->mo_basis.mo_vgl, sze * sizeof(double));
|
||||
|
||||
return QMCKL_SUCCESS;
|
||||
@ -442,13 +442,6 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
||||
NULL);
|
||||
}
|
||||
|
||||
if(!(ctx->electron.provided)) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
"qmckl_electron",
|
||||
NULL);
|
||||
}
|
||||
|
||||
if (!ctx->mo_basis.provided) {
|
||||
return qmckl_failwith( context,
|
||||
QMCKL_NOT_PROVIDED,
|
||||
@ -457,13 +450,13 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
||||
}
|
||||
|
||||
/* Compute if necessary */
|
||||
if (ctx->electron.coord_new_date > ctx->mo_basis.mo_vgl_date) {
|
||||
if (ctx->point.date > ctx->mo_basis.mo_vgl_date) {
|
||||
|
||||
/* Allocate array */
|
||||
if (ctx->mo_basis.mo_vgl == NULL) {
|
||||
|
||||
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
|
||||
mem_info.size = 5 * ctx->electron.num * ctx->mo_basis.mo_num * sizeof(double);
|
||||
mem_info.size = 5 * ctx->point.num * ctx->mo_basis.mo_num * sizeof(double);
|
||||
double* mo_vgl = (double*) qmckl_malloc(context, mem_info);
|
||||
|
||||
if (mo_vgl == NULL) {
|
||||
@ -478,7 +471,7 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
||||
rc = qmckl_compute_mo_basis_vgl(context,
|
||||
ctx->ao_basis.ao_num,
|
||||
ctx->mo_basis.mo_num,
|
||||
ctx->electron.num,
|
||||
ctx->point.num,
|
||||
ctx->mo_basis.coefficient,
|
||||
ctx->ao_basis.ao_vgl,
|
||||
ctx->mo_basis.mo_vgl);
|
||||
@ -504,85 +497,46 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
|
||||
| ~qmckl_context~ | ~context~ | in | Global state |
|
||||
| ~int64_t~ | ~ao_num~ | in | Number of AOs |
|
||||
| ~int64_t~ | ~mo_num~ | in | Number of MOs |
|
||||
| ~int64_t~ | ~elec_num~ | in | Number of electrons |
|
||||
| ~int64_t~ | ~point_num~ | in | Number of points |
|
||||
| ~double~ | ~coef_normalized[mo_num][ao_num]~ | in | AO to MO transformation matrix |
|
||||
| ~double~ | ~ao_vgl[5][elec_num][ao_num]~ | in | Value, gradients and Laplacian of the AOs |
|
||||
| ~double~ | ~mo_vgl[5][elec_num][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
|
||||
| ~double~ | ~ao_vgl[point_num][5][ao_num]~ | in | Value, gradients and Laplacian of the AOs |
|
||||
| ~double~ | ~mo_vgl[point_num][5][mo_num]~ | out | Value, gradients and Laplacian of the MOs |
|
||||
|
||||
|
||||
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
|
||||
integer function qmckl_compute_mo_basis_vgl_f(context, &
|
||||
ao_num, mo_num, elec_num, &
|
||||
ao_num, mo_num, point_num, &
|
||||
coef_normalized, ao_vgl, mo_vgl) &
|
||||
result(info)
|
||||
use qmckl
|
||||
implicit none
|
||||
integer(qmckl_context), intent(in) :: context
|
||||
integer*8 , intent(in) :: ao_num, mo_num
|
||||
integer*8 , intent(in) :: elec_num
|
||||
double precision , intent(in) :: ao_vgl(ao_num,elec_num,5)
|
||||
integer*8 , intent(in) :: point_num
|
||||
double precision , intent(in) :: ao_vgl(ao_num,5,point_num)
|
||||
double precision , intent(in) :: coef_normalized(ao_num,mo_num)
|
||||
double precision , intent(out) :: mo_vgl(mo_num,elec_num,5)
|
||||
double precision , intent(out) :: mo_vgl(mo_num,5,point_num)
|
||||
character :: TransA, TransB
|
||||
double precision,dimension(:,:),allocatable :: mo_vgl_big
|
||||
double precision,dimension(:,:),allocatable :: ao_vgl_big
|
||||
!double precision,dimension(:,:),allocatable :: coef_trans
|
||||
!double precision,dimension(:),allocatable :: coef_all
|
||||
double precision :: alpha, beta
|
||||
integer :: info_qmckl_dgemm_value
|
||||
integer*8 :: M, N, K, LDA, LDB, LDC, i,j, idx
|
||||
|
||||
integer*8 :: inucl, iprim, iwalk, ielec, ishell
|
||||
double precision :: x, y, z, two_a, ar2, r2, v, cutoff
|
||||
|
||||
allocate(mo_vgl_big(mo_num,elec_num*5))
|
||||
allocate(ao_vgl_big(ao_num,elec_num*5))
|
||||
!allocate(coef_all(mo_num*ao_num))
|
||||
!allocate(coef_trans(mo_num,ao_num))
|
||||
integer*8 :: M, N, K, LDA, LDB, LDC, i,j
|
||||
|
||||
TransA = 'T'
|
||||
TransB = 'N'
|
||||
alpha = 1.0d0
|
||||
beta = 0.0d0
|
||||
M = mo_num
|
||||
N = point_num*5_8
|
||||
K = int(ao_num,8)
|
||||
alpha = 1.d0
|
||||
beta = 0.d0
|
||||
LDA = size(coef_normalized,1)
|
||||
LDB = size(ao_vgl,1)
|
||||
LDC = size(mo_vgl,1)
|
||||
|
||||
info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
|
||||
coef_normalized, int(size(coef_normalized,1),8), &
|
||||
ao_vgl, int(size(ao_vgl,1),8), beta, &
|
||||
mo_vgl,LDC)
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
info_qmckl_dgemm_value = QMCKL_SUCCESS
|
||||
|
||||
! Don't compute exponentials when the result will be almost zero.
|
||||
! TODO : Use numerical precision here
|
||||
cutoff = -dlog(1.d-15)
|
||||
M = mo_num
|
||||
N = elec_num*5
|
||||
K = ao_num * 1_8
|
||||
LDA = size(coef_normalized,1)
|
||||
idx = 0
|
||||
!do j = 1,ao_num
|
||||
!do i = 1,mo_num
|
||||
! idx = idx + 1
|
||||
! coef_all(idx) = coef_normalized(i,j)
|
||||
!end do
|
||||
!end do
|
||||
!idx = 0
|
||||
!do j = 1,mo_num
|
||||
!do i = 1,ao_num
|
||||
! idx = idx + 1
|
||||
! coef_trans(j,i) = coef_all(idx)
|
||||
!end do
|
||||
!end do
|
||||
|
||||
ao_vgl_big = reshape(ao_vgl(:, :, :),(/ao_num, elec_num*5_8/))
|
||||
LDB = size(ao_vgl_big,1)
|
||||
LDC = size(mo_vgl_big,1)
|
||||
|
||||
info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
|
||||
coef_normalized,size(coef_normalized,1)*1_8, &
|
||||
ao_vgl_big, size(ao_vgl_big,1)*1_8, &
|
||||
beta, &
|
||||
mo_vgl_big,LDC)
|
||||
mo_vgl = reshape(mo_vgl_big,(/mo_num,elec_num,5_8/))
|
||||
|
||||
deallocate(mo_vgl_big)
|
||||
deallocate(ao_vgl_big)
|
||||
|
||||
end function qmckl_compute_mo_basis_vgl_f
|
||||
#+end_src
|
||||
@ -595,7 +549,7 @@ end function qmckl_compute_mo_basis_vgl_f
|
||||
const qmckl_context context,
|
||||
const int64_t ao_num,
|
||||
const int64_t mo_num,
|
||||
const int64_t elec_num,
|
||||
const int64_t point_num,
|
||||
const double* coef_normalized,
|
||||
const double* ao_vgl,
|
||||
double* const mo_vgl );
|
||||
@ -607,7 +561,7 @@ end function qmckl_compute_mo_basis_vgl_f
|
||||
#+RESULTS:
|
||||
#+begin_src f90 :tangle (eval f) :comments org :exports none
|
||||
integer(c_int32_t) function qmckl_compute_mo_basis_vgl &
|
||||
(context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl) &
|
||||
(context, ao_num, mo_num, point_num, coef_normalized, ao_vgl, mo_vgl) &
|
||||
bind(C) result(info)
|
||||
|
||||
use, intrinsic :: iso_c_binding
|
||||
@ -616,14 +570,14 @@ end function qmckl_compute_mo_basis_vgl_f
|
||||
integer (c_int64_t) , intent(in) , value :: context
|
||||
integer (c_int64_t) , intent(in) , value :: ao_num
|
||||
integer (c_int64_t) , intent(in) , value :: mo_num
|
||||
integer (c_int64_t) , intent(in) , value :: elec_num
|
||||
integer (c_int64_t) , intent(in) , value :: point_num
|
||||
real (c_double ) , intent(in) :: coef_normalized(ao_num,mo_num)
|
||||
real (c_double ) , intent(in) :: ao_vgl(ao_num,elec_num,5)
|
||||
real (c_double ) , intent(out) :: mo_vgl(mo_num,elec_num,5)
|
||||
real (c_double ) , intent(in) :: ao_vgl(ao_num,5,point_num)
|
||||
real (c_double ) , intent(out) :: mo_vgl(mo_num,5,point_num)
|
||||
|
||||
integer(c_int32_t), external :: qmckl_compute_mo_basis_vgl_f
|
||||
info = qmckl_compute_mo_basis_vgl_f &
|
||||
(context, ao_num, mo_num, elec_num, coef_normalized, ao_vgl, mo_vgl)
|
||||
(context, ao_num, mo_num, point_num, coef_normalized, ao_vgl, mo_vgl)
|
||||
|
||||
end function qmckl_compute_mo_basis_vgl
|
||||
#+end_src
|
||||
@ -799,9 +753,9 @@ assert(rc == QMCKL_SUCCESS);
|
||||
assert(qmckl_ao_basis_provided(context));
|
||||
|
||||
|
||||
double ao_vgl[5][walk_num][elec_num][chbrclf_ao_num];
|
||||
double ao_vgl[walk_num*elec_num][5][chbrclf_ao_num];
|
||||
|
||||
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0][0]),
|
||||
rc = qmckl_get_ao_basis_ao_vgl(context, &(ao_vgl[0][0][0]),
|
||||
(int64_t) 5*walk_num*elec_num*chbrclf_ao_num);
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
@ -817,7 +771,7 @@ assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
assert(qmckl_mo_basis_provided(context));
|
||||
|
||||
double mo_vgl[5][elec_num][chbrclf_mo_num];
|
||||
double mo_vgl[walk_num*elec_num][5][chbrclf_mo_num];
|
||||
rc = qmckl_get_mo_basis_vgl(context, &(mo_vgl[0][0][0]));
|
||||
assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
@ -863,18 +817,18 @@ assert (rc == QMCKL_SUCCESS);
|
||||
|
||||
|
||||
printf("\n");
|
||||
printf(" mo_vgl mo_vgl[0][26][219] %25.15e\n", mo_vgl[0][2][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][219] %25.15e\n", mo_vgl[1][2][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][220] %25.15e\n", mo_vgl[0][2][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][220] %25.15e\n", mo_vgl[1][2][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][221] %25.15e\n", mo_vgl[0][2][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][221] %25.15e\n", mo_vgl[1][2][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][222] %25.15e\n", mo_vgl[0][2][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][222] %25.15e\n", mo_vgl[1][2][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][223] %25.15e\n", mo_vgl[0][2][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[1][2][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[0][2][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[1][2][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][219] %25.15e\n", mo_vgl[2][0][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][219] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][220] %25.15e\n", mo_vgl[2][0][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][220] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][221] %25.15e\n", mo_vgl[2][0][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][221] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][222] %25.15e\n", mo_vgl[2][0][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][222] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][223] %25.15e\n", mo_vgl[2][0][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][223] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf(" mo_vgl mo_vgl[0][26][224] %25.15e\n", mo_vgl[2][0][3]);
|
||||
printf(" mo_vgl mo_vgl[1][26][224] %25.15e\n", mo_vgl[2][1][3]);
|
||||
printf("\n");
|
||||
}
|
||||
|
||||
|
||||
@ -2,9 +2,10 @@ rank_metadata_code 0
|
||||
rank_metadata_author 0
|
||||
metadata_code_num_isSet 0
|
||||
metadata_author_num_isSet 0
|
||||
metadata_unsafe_isSet 0
|
||||
len_metadata_package_version 6
|
||||
metadata_package_version
|
||||
2.0.0
|
||||
2.2.0
|
||||
len_metadata_description 0
|
||||
metadata_description
|
||||
metadata_code
|
||||
|
||||
@ -1,641 +0,0 @@
|
||||
#+TITLE: Building tools
|
||||
#+STARTUP: indent overview
|
||||
#+PROPERTY: header-args: :comments both
|
||||
|
||||
This file contains all the tools needed to build the QMCkl library.
|
||||
|
||||
* Helper functions
|
||||
#+NAME: header
|
||||
#+begin_src sh :tangle no :exports none :output none
|
||||
echo "This file was created by tools/Building.org"
|
||||
#+end_src
|
||||
|
||||
#+NAME: check-src
|
||||
#+begin_src bash
|
||||
if [[ $(basename ${PWD}) != "src" ]] ; then
|
||||
echo "This script needs to be run in the src directory"
|
||||
exit -1
|
||||
fi
|
||||
#+end_src
|
||||
|
||||
#+NAME: url-issues
|
||||
: https://github.com/trex-coe/qmckl/issues
|
||||
|
||||
#+NAME: url-web
|
||||
: https://trex-coe.github.io/qmckl
|
||||
|
||||
#+NAME: license
|
||||
#+begin_example
|
||||
BSD 3-Clause License
|
||||
|
||||
Copyright (c) 2020, TREX Center of Excellence
|
||||
All rights reserved.
|
||||
|
||||
Redistribution and use in source and binary forms, with or without
|
||||
modification, are permitted provided that the following conditions are met:
|
||||
|
||||
1. Redistributions of source code must retain the above copyright notice, this
|
||||
list of conditions and the following disclaimer.
|
||||
|
||||
2. Redistributions in binary form must reproduce the above copyright notice,
|
||||
this list of conditions and the following disclaimer in the documentation
|
||||
and/or other materials provided with the distribution.
|
||||
|
||||
3. Neither the name of the copyright holder nor the names of its
|
||||
contributors may be used to endorse or promote products derived from
|
||||
this software without specific prior written permission.
|
||||
|
||||
THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
|
||||
AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
|
||||
IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
|
||||
DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
|
||||
FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
|
||||
DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
|
||||
SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
|
||||
CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
|
||||
OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
|
||||
OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
|
||||
|
||||
#+end_example
|
||||
|
||||
* Makefiles
|
||||
** Makefile.in
|
||||
:PROPERTIES:
|
||||
:header-args: :tangle ../src/Makefile.in :noweb yes :comments org
|
||||
:END:
|
||||
|
||||
This is the main Makefile invoked by the ~make~ command at the root
|
||||
of the package. To compile the sources, it calls the =Makefile=
|
||||
located in the =src= directory. This Makefile creates the source
|
||||
file from the org-mode file, as well as a Makefile,
|
||||
=Makefile.generated=, dedicated to the compilation of the sources.
|
||||
|
||||
*** Header
|
||||
|
||||
We want the Makefile to be POSIX-compliant, such that it works not
|
||||
only with GNU Make.
|
||||
|
||||
#+begin_src makefile
|
||||
# <<header()>>
|
||||
|
||||
.POSIX:
|
||||
#+end_src
|
||||
|
||||
*** Compiler options
|
||||
|
||||
Compiler variables are obtained from the configure script (see =configure.ac=)
|
||||
|
||||
#+begin_src makefile
|
||||
CC = @CC@
|
||||
FC = @FC@
|
||||
CFLAGS = @CFLAGS@
|
||||
FCFLAGS = @FCFLAGS@
|
||||
LDFLAGS = @LDFLAGS@
|
||||
DEFS = @DEFS@
|
||||
|
||||
#+end_src
|
||||
|
||||
*** Variables
|
||||
|
||||
#+begin_src makefile
|
||||
HAS_CPPCHECK = @HAS_CPPCHECK@
|
||||
|
||||
# VPATH-related substitution variables
|
||||
srcdir = @srcdir@
|
||||
VPATH = @srcdir@
|
||||
|
||||
top_srcdir=$(srcdir)/..
|
||||
shared_lib=$(top_srcdir)/lib/libqmckl.so
|
||||
static_lib=$(top_srcdir)/lib/libqmckl.a
|
||||
qmckl_h=$(top_srcdir)/include/qmckl.h
|
||||
qmckl_f=$(top_srcdir)/share/qmckl/fortran/qmckl_f.f90
|
||||
|
||||
export CC CFLAGS DEFS FC FCFLAGS LIBS top_srcdir
|
||||
|
||||
ORG_SOURCE_FILES=$(wildcard $(srcdir)/*.org)
|
||||
C_SOURCE_FILES=$(patsubst %.org,%.c,$(ORG_SOURCE_FILES))
|
||||
INCLUDE=-I$(top_srcdir)/include/
|
||||
#+end_src
|
||||
|
||||
*** Rules
|
||||
|
||||
The source files are created during the generation of the file ~Makefile.generated~.
|
||||
The Makefile.generated is the one that will be distributed with the library.
|
||||
|
||||
#+begin_src makefile
|
||||
.PHONY: clean shared static doc all check install uninstall
|
||||
.SECONDARY: # Needed to keep the produced C and Fortran files
|
||||
|
||||
$(shared_lib) $(static_lib): $(qmckl_h) $(qmckl_f) Makefile.generated
|
||||
$(MAKE) -f Makefile.generated $@
|
||||
|
||||
install uninstall: Makefile.generated
|
||||
$(MAKE) -f Makefile.generated $@
|
||||
|
||||
$(qmckl_f) $(qmckl_h): Makefile.generated
|
||||
$(top_srcdir)/tools/build_qmckl_h.sh
|
||||
|
||||
shared: $(shared_lib)
|
||||
static: $(static_lib)
|
||||
all: shared static doc check
|
||||
|
||||
check: $(static_lib)
|
||||
$(MAKE) -f Makefile.generated check
|
||||
|
||||
ifeq ($(HAS_CPPCHECK),1)
|
||||
cppcheck:
|
||||
cppcheck \
|
||||
--addon=cert \
|
||||
--enable=warning,style,performance,portability,information \
|
||||
qmckl_*.c
|
||||
endif
|
||||
|
||||
doc: $(ORG_SOURCE_FILES)
|
||||
$(top_srcdir)/tools/build_doc.sh
|
||||
|
||||
clean:
|
||||
- $(MAKE) -f Makefile.generated clean
|
||||
- $(RM) test_qmckl_* test_qmckl.c \
|
||||
$(qmckl_h) $(qmckl_f) \
|
||||
qmckl_*.f90 qmckl_*.c qmckl_*.h \
|
||||
Makefile.generated *.html *.txt
|
||||
|
||||
veryclean: clean FORCE
|
||||
- $(RM) $(top_srcdir)/share/doc/qmckl/html/*.html \
|
||||
$(top_srcdir)/share/doc/qmckl/text/*.txt
|
||||
|
||||
Makefile.generated.in: Makefile $(top_srcdir)/tools/create_makefile.sh $(ORG_SOURCE_FILES) $(top_srcdir)/tools/Building.org
|
||||
$(top_srcdir)/tools/create_makefile.sh
|
||||
|
||||
Makefile.generated: Makefile.generated.in
|
||||
cd .. ; ./config.status
|
||||
|
||||
.SUFFIXES: .org .c
|
||||
|
||||
.org.c:
|
||||
$(top_srcdir)/tools/tangle.sh $<
|
||||
|
||||
#+end_src
|
||||
|
||||
** Script to generate auto-generated Makefile
|
||||
:PROPERTIES:
|
||||
:header-args: :tangle create_makefile.sh :noweb yes :shebang #!/bin/bash :comments org
|
||||
:END:
|
||||
|
||||
This script generates the Makefile that compiles the library.
|
||||
The ~OUTPUT~ variable contains the name of the generated Makefile,typically
|
||||
=Makefile.generated=.
|
||||
|
||||
#+begin_src bash
|
||||
# <<header()>>
|
||||
|
||||
<<check_src>>
|
||||
|
||||
OUTPUT=Makefile.generated.in
|
||||
#+end_src
|
||||
|
||||
We start by tangling all the org-mode files.
|
||||
|
||||
#+begin_src bash
|
||||
${top_srcdir}/tools/tangle.sh *.org
|
||||
${top_srcdir}/tools/build_qmckl_h.sh
|
||||
#+end_src
|
||||
|
||||
Then we create the list of ~*.o~ files to be created, for library
|
||||
functions:
|
||||
|
||||
#+begin_src bash
|
||||
OBJECTS="qmckl_f.o"
|
||||
for i in $(ls qmckl_*.c qmckl_*f.f90) ; do
|
||||
FILE=${i%.*}
|
||||
OBJECTS+=" ${FILE}.o"
|
||||
done >> $OUTPUT
|
||||
#+end_src
|
||||
|
||||
for tests in C:
|
||||
|
||||
#+begin_src bash
|
||||
TESTS=""
|
||||
for i in $(ls test_qmckl_*.c) ; do
|
||||
FILE=${i%.c}
|
||||
TESTS+=" ${FILE}.o"
|
||||
done >> $OUTPUT
|
||||
#+end_src
|
||||
|
||||
and for tests in Fortran:
|
||||
|
||||
#+begin_src bash
|
||||
TESTS_F=""
|
||||
for i in $(ls test_qmckl_*_f.f90) ; do
|
||||
FILE=${i%.f90}
|
||||
TESTS_F+=" ${FILE}.o"
|
||||
done >> $OUTPUT
|
||||
#+end_src
|
||||
|
||||
Finally, we append the variables to the Makefile
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
cat << EOF > ${OUTPUT}
|
||||
.POSIX:
|
||||
.SUFFIXES:
|
||||
|
||||
package = @PACKAGE_TARNAME@
|
||||
version = @PACKAGE_VERSION@
|
||||
|
||||
# VPATH-related substitution variables
|
||||
srcdir = @srcdir@
|
||||
VPATH = @srcdir@
|
||||
|
||||
prefix = @prefix@
|
||||
|
||||
CC = @CC@
|
||||
DEFS = @DEFS@
|
||||
CFLAGS = @CFLAGS@ -I\$(top_srcdir)/munit/ -I\$(top_srcdir)/include -I.
|
||||
CPPFLAGS = @CPPFLAGS@
|
||||
LIBS = @LIBS@
|
||||
|
||||
FC = @FC@
|
||||
FCFLAGS= @FCFLAGS@
|
||||
|
||||
OBJECT_FILES=$OBJECTS
|
||||
|
||||
TESTS = $TESTS
|
||||
TESTS_F = $TESTS_F
|
||||
|
||||
LIBS = @LIBS@
|
||||
FCLIBS = @FCLIBS@
|
||||
EOF
|
||||
|
||||
export
|
||||
echo '
|
||||
<<rules>>
|
||||
' >> ${OUTPUT}
|
||||
|
||||
#+end_src
|
||||
|
||||
and the rules:
|
||||
|
||||
#+NAME: rules
|
||||
#+begin_src makefile :tangle no
|
||||
top_srcdir=$(srcdir)/..
|
||||
shared_lib=$(top_srcdir)/lib/libqmckl.so
|
||||
static_lib=$(top_srcdir)/lib/libqmckl.a
|
||||
qmckl_h=$(top_srcdir)/include/qmckl.h
|
||||
qmckl_f=$(top_srcdir)/share/qmckl/fortran/qmckl_f.f90
|
||||
munit=$(top_srcdir)/munit/munit.c
|
||||
|
||||
datarootdir=$(prefix)/share
|
||||
datadir=$(datarootdir)
|
||||
docdir=$(datarootdir)/doc/$(package)
|
||||
htmldir=$(docdir)/html
|
||||
libdir=$(prefix)/lib
|
||||
includedir=$(prefix)/include
|
||||
fortrandir=$(datarootdir)/$(package)/fortran
|
||||
|
||||
|
||||
shared: $(shared_lib)
|
||||
static: $(static_lib)
|
||||
|
||||
|
||||
all: shared static
|
||||
|
||||
$(shared_lib): $(OBJECT_FILES)
|
||||
$(CC) -shared $(OBJECT_FILES) -o $(shared_lib)
|
||||
|
||||
$(static_lib): $(OBJECT_FILES)
|
||||
$(AR) rcs $(static_lib) $(OBJECT_FILES)
|
||||
|
||||
|
||||
# Test
|
||||
|
||||
qmckl_f.o: $(qmckl_f)
|
||||
$(FC) $(FCFLAGS) -c $(qmckl_f) -o $@
|
||||
|
||||
test_qmckl: test_qmckl.c $(qmckl_h) $(static_lib) $(TESTS) $(TESTS_F)
|
||||
$(CC) $(CFLAGS) $(CPPFLAGS) $(DEFS) $(munit) $(TESTS) $(TESTS_F) \
|
||||
$(static_lib) $(LIBS) $(FCLIBS) test_qmckl.c -o $@
|
||||
|
||||
test_qmckl_shared: test_qmckl.c $(qmckl_h) $(shared_lib) $(TESTS) $(TESTS_F)
|
||||
$(CC) $(CFLAGS) $(CPPFLAGS) $(DEFS) \
|
||||
-Wl,-rpath,$(top_srcdir)/lib -L$(top_srcdir)/lib $(munit) $(TESTS) \
|
||||
$(TESTS_F) -lqmckl $(LIBS) $(FCLIBS) test_qmckl.c -o $@
|
||||
|
||||
check: test_qmckl test_qmckl_shared
|
||||
./test_qmckl
|
||||
|
||||
clean:
|
||||
$(RM) -- *.o *.mod $(shared_lib) $(static_lib) test_qmckl
|
||||
|
||||
|
||||
|
||||
|
||||
install:
|
||||
install -d $(DESTDIR)$(prefix)/lib
|
||||
install -d $(DESTDIR)$(prefix)/include
|
||||
install -d $(DESTDIR)$(prefix)/share/qmckl/fortran
|
||||
install -d $(DESTDIR)$(prefix)/share/doc/qmckl/html/
|
||||
install -d $(DESTDIR)$(prefix)/share/doc/qmckl/text/
|
||||
install $(shared_lib) $(DESTDIR)$(libdir)/
|
||||
install $(static_lib) $(DESTDIR)$(libdir)/
|
||||
install $(qmckl_h) $(DESTDIR)$(includedir)
|
||||
install $(qmckl_f) $(DESTDIR)$(fortrandir)
|
||||
install $(top_srcdir)/share/doc/qmckl/html/*.html $(DESTDIR)$(docdir)/html/
|
||||
install $(top_srcdir)/share/doc/qmckl/html/*.css $(DESTDIR)$(docdir)/html/
|
||||
install $(top_srcdir)/share/doc/qmckl/text/*.txt $(DESTDIR)$(docdir)/text/
|
||||
|
||||
uninstall:
|
||||
rm $(DESTDIR)$(libdir)/libqmckl.so
|
||||
rm $(DESTDIR)$(libdir)/libqmckl.a
|
||||
rm $(DESTDIR)$(includedir)/qmckl.h
|
||||
rm -rf $(DESTDIR)$(datarootdir)/$(package)
|
||||
rm -rf $(DESTDIR)$(docdir)
|
||||
|
||||
.SUFFIXES: .c .f90 .o
|
||||
|
||||
.c.o:
|
||||
$(CC) $(CFLAGS) $(CPPFLAGS) $(DEFS) -c $*.c -o $*.o
|
||||
|
||||
.f90.o: qmckl_f.o
|
||||
$(FC) $(FCFLAGS) -c $*.f90 -o $*.o
|
||||
|
||||
.PHONY: check cppcheck clean all
|
||||
#+end_src
|
||||
|
||||
* Script to tangle the org-mode files
|
||||
:PROPERTIES:
|
||||
:header-args: :tangle tangle.sh :noweb yes :shebang #!/bin/bash :comments org
|
||||
:END:
|
||||
|
||||
#+begin_src bash
|
||||
# <<header()>>
|
||||
|
||||
<<check_src>>
|
||||
#+end_src
|
||||
|
||||
This file needs to be run from the QMCKL =src= directory.
|
||||
|
||||
It tangles all the files in the directory. It uses the
|
||||
=config_tangle.el= file, which contains information required to
|
||||
compute the current file names using for example ~(eval c)~ to get
|
||||
the name of the produced C file.
|
||||
|
||||
The file is not tangled if the last modification date of the org
|
||||
file is less recent than one of the tangled files.
|
||||
|
||||
#+begin_src bash
|
||||
function tangle()
|
||||
{
|
||||
local org_file=$1
|
||||
local c_file=${org_file%.org}.c
|
||||
local f_file=${org_file%.org}.f90
|
||||
|
||||
if [[ ${org_file} -ot ${c_file} ]] ; then
|
||||
return
|
||||
elif [[ ${org_file} -ot ${f_file} ]] ; then
|
||||
return
|
||||
fi
|
||||
emacs --batch ${org_file} --load=${top_srcdir}/tools/config_tangle.el -f org-babel-tangle
|
||||
}
|
||||
|
||||
for i in $@
|
||||
do
|
||||
echo "--- ${i} ----"
|
||||
tangle ${i}
|
||||
done
|
||||
#+end_src
|
||||
|
||||
* Script to build the final qmckl.h file
|
||||
:PROPERTIES:
|
||||
:header-args:bash: :tangle build_qmckl_h.sh :noweb yes :shebang #!/bin/bash :comments org
|
||||
:END:
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
# <<header()>>
|
||||
|
||||
#+end_src
|
||||
|
||||
#+NAME: qmckl-header
|
||||
#+begin_src text :noweb yes
|
||||
------------------------------------------
|
||||
QMCkl - Quantum Monte Carlo kernel library
|
||||
------------------------------------------
|
||||
|
||||
Documentation : <<url-web()>>
|
||||
Issues : <<url-issues()>>
|
||||
|
||||
<<license()>>
|
||||
|
||||
|
||||
#+end_src
|
||||
|
||||
All the produced header files are concatenated in the =qmckl.h=
|
||||
file, located in the include directory. The =*_private.h= files
|
||||
are excluded.
|
||||
|
||||
Put =.h= files in the correct order:
|
||||
|
||||
#+begin_src bash
|
||||
HEADERS=""
|
||||
for i in $(cat table_of_contents)
|
||||
do
|
||||
HEADERS+="${i%.org}_type.h "
|
||||
done
|
||||
|
||||
for i in $(cat table_of_contents)
|
||||
do
|
||||
HEADERS+="${i%.org}_func.h "
|
||||
done
|
||||
#+end_src
|
||||
|
||||
Generate C header file
|
||||
|
||||
#+begin_src bash
|
||||
OUTPUT="${top_srcdir}/include/qmckl.h"
|
||||
|
||||
cat << EOF > ${OUTPUT}
|
||||
/*
|
||||
,* <<qmckl-header>>
|
||||
,*/
|
||||
|
||||
#ifndef __QMCKL_H__
|
||||
#define __QMCKL_H__
|
||||
|
||||
#include <stdlib.h>
|
||||
#include <stdint.h>
|
||||
#include <stdbool.h>
|
||||
EOF
|
||||
|
||||
for i in ${HEADERS}
|
||||
do
|
||||
if [[ -f $i ]] ; then
|
||||
cat $i >> ${OUTPUT}
|
||||
fi
|
||||
done
|
||||
|
||||
cat << EOF >> ${OUTPUT}
|
||||
#endif
|
||||
EOF
|
||||
#+end_src
|
||||
|
||||
Generate Fortran interface file from all =qmckl_*_fh.f90= files
|
||||
|
||||
#+begin_src bash
|
||||
HEADERS_TYPE="qmckl_*_fh_type.f90"
|
||||
HEADERS="qmckl_*_fh_func.f90"
|
||||
|
||||
OUTPUT="${top_srcdir}/share/qmckl/fortran/qmckl_f.f90"
|
||||
cat << EOF > ${OUTPUT}
|
||||
!
|
||||
! <<qmckl-header>>
|
||||
!
|
||||
module qmckl
|
||||
use, intrinsic :: iso_c_binding
|
||||
EOF
|
||||
|
||||
for i in ${HEADERS_TYPE}
|
||||
do
|
||||
cat $i >> ${OUTPUT}
|
||||
done
|
||||
|
||||
for i in ${HEADERS}
|
||||
do
|
||||
cat $i >> ${OUTPUT}
|
||||
done
|
||||
|
||||
cat << EOF >> ${OUTPUT}
|
||||
end module qmckl
|
||||
EOF
|
||||
#+end_src
|
||||
|
||||
* Script to build the documentation
|
||||
:PROPERTIES:
|
||||
:header-args:bash: :tangle build_doc.sh :noweb yes :shebang #!/bin/bash :comments org
|
||||
:END:
|
||||
|
||||
First define readonly global variables.
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
readonly DOCS=${top_srcdir}/share/doc/qmckl/
|
||||
readonly SRC=${top_srcdir}/src/
|
||||
readonly HTMLIZE=${DOCS}/html/htmlize.el
|
||||
readonly CONFIG_DOC=${top_srcdir}/tools/config_doc.el
|
||||
readonly CONFIG_TANGLE=${top_srcdir}/tools/config_tangle.el
|
||||
#+end_src
|
||||
|
||||
Check that all the defined global variables correspond to files.
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
function check_preconditions()
|
||||
{
|
||||
if [[ -z ${top_srcdir} ]]
|
||||
then
|
||||
print "top_srcdir is not defined"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
for dir in ${DOCS}/html ${DOCS}/text ${SRC}
|
||||
do
|
||||
if [[ ! -d ${dir} ]]
|
||||
then
|
||||
print "${dir} not found"
|
||||
exit 2
|
||||
fi
|
||||
done
|
||||
|
||||
for file in ${CONFIG_DOC} ${CONFIG_TANGLE}
|
||||
do
|
||||
if [[ ! -f ${file} ]]
|
||||
then
|
||||
print "${file} not found"
|
||||
exit 3
|
||||
fi
|
||||
done
|
||||
}
|
||||
#+end_src
|
||||
|
||||
~install_htmlize~ installs the htmlize Emacs plugin if the
|
||||
=htmlize.el= file is not present.
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
function install_htmlize()
|
||||
{
|
||||
local url="https://github.com/hniksic/emacs-htmlize"
|
||||
local repo="emacs-htmlize"
|
||||
|
||||
[[ -f ${HTMLIZE} ]] || (
|
||||
cd ${DOCS}/html
|
||||
git clone ${url} \
|
||||
&& cp ${repo}/htmlize.el ${HTMLIZE} \
|
||||
&& rm -rf ${repo}
|
||||
cd -
|
||||
)
|
||||
|
||||
# Assert htmlize is installed
|
||||
[[ -f ${HTMLIZE} ]] \
|
||||
|| exit 1
|
||||
}
|
||||
#+end_src
|
||||
|
||||
Extract documentation from an org-mode file.
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
function extract_doc()
|
||||
{
|
||||
local org=$1
|
||||
local local_html=${SRC}/${org%.org}.html
|
||||
local local_text=${SRC}/${org%.org}.txt
|
||||
local html=${DOCS}/html/${org%.org}.html
|
||||
local text=${DOCS}/text/${org%.org}.txt
|
||||
|
||||
if [[ -f ${html} && ${org} -ot ${html} ]]
|
||||
then
|
||||
return
|
||||
fi
|
||||
emacs --batch \
|
||||
--load ${HTMLIZE} \
|
||||
--load ${CONFIG_DOC} \
|
||||
${org} \
|
||||
--load ${CONFIG_TANGLE} \
|
||||
-f org-html-export-to-html \
|
||||
-f org-ascii-export-to-ascii
|
||||
mv ${local_html} ${DOCS}/html
|
||||
mv ${local_text} ${DOCS}/text
|
||||
|
||||
}
|
||||
#+end_src
|
||||
|
||||
The main function of the script.
|
||||
|
||||
#+begin_src bash :noweb yes
|
||||
function main() {
|
||||
|
||||
check_preconditions || exit 1
|
||||
|
||||
# Install htmlize if needed
|
||||
install_htmlize || exit 2
|
||||
|
||||
# Create documentation
|
||||
cd ${SRC} \
|
||||
|| exit 3
|
||||
|
||||
for i in *.org
|
||||
do
|
||||
echo
|
||||
echo "======= ${i} ======="
|
||||
extract_doc ${i}
|
||||
done
|
||||
|
||||
if [[ $? -eq 0 ]]
|
||||
then
|
||||
cd ${DOCS}/html
|
||||
rm -f index.html
|
||||
ln README.html index.html
|
||||
exit 0
|
||||
else
|
||||
exit 3
|
||||
fi
|
||||
}
|
||||
main
|
||||
#+end_src
|
||||
|
||||
|
||||
@ -48,7 +48,7 @@ def main():
|
||||
c_test_o = "tests/test_"+i+".$(OBJEXT)"
|
||||
f_test_o = "tests/test_"+i+"_f.$(OBJEXT)"
|
||||
c_test = "tests/test_"+i+".c"
|
||||
f_test = "tests/test_"+i+"_f.f90"
|
||||
f_test = "tests/test_"+i+"_f.F90"
|
||||
html = "share/doc/qmckl/html/"+i+".html"
|
||||
text = "share/doc/qmckl/text/"+i+".txt"
|
||||
|
||||
@ -60,10 +60,10 @@ def main():
|
||||
h_type=i+"_type.h"
|
||||
h_private_func=i+"_private_func.h"
|
||||
h_private_type=i+"_private_type.h"
|
||||
f90=i+"_f.f90"
|
||||
F90=i+"_f.F90"
|
||||
fo=i+"_f.$(OBJEXT)"
|
||||
fh_func=i+"_fh_func.f90"
|
||||
fh_type=i+"_fh_type.f90"
|
||||
fh_func=i+"_fh_func.F90"
|
||||
fh_type=i+"_fh_type.F90"
|
||||
|
||||
ORG_FILES += [org]
|
||||
TANGLED_FILES += [tangled]
|
||||
@ -132,17 +132,17 @@ def main():
|
||||
DEPS[h_private_func] = [tangled]
|
||||
|
||||
if "(eval f)" in grep:
|
||||
F_FILES += [f90]
|
||||
F_FILES += [F90]
|
||||
|
||||
if f90 in DEPS:
|
||||
DEPS[f90] += [tangled, "$(src_qmckl_fo)"]
|
||||
if F90 in DEPS:
|
||||
DEPS[F90] += [tangled, "$(src_qmckl_fo)"]
|
||||
else:
|
||||
DEPS[f90] = [tangled, "$(src_qmckl_fo)"]
|
||||
DEPS[F90] = [tangled, "$(src_qmckl_fo)"]
|
||||
|
||||
if fo in DEPS:
|
||||
DEPS[fo] += [f90, "$(src_qmckl_fo)"]
|
||||
DEPS[fo] += [F90, "$(src_qmckl_fo)"]
|
||||
else:
|
||||
DEPS[fo] = [f90, "$(src_qmckl_fo)"]
|
||||
DEPS[fo] = [F90, "$(src_qmckl_fo)"]
|
||||
|
||||
if "(eval fh_func)" in grep:
|
||||
FH_FUNC_FILES += [fh_func]
|
||||
|
||||
@ -1,9 +1,9 @@
|
||||
#!/bin/sh
|
||||
# Script to build the final src/qmckl_f.f90 file
|
||||
# Script to build the final src/qmckl_f.F90 file
|
||||
|
||||
set -e
|
||||
|
||||
# All the produced header files are concatenated in the =src/qmckl_f.f90=
|
||||
# All the produced header files are concatenated in the =src/qmckl_f.F90=
|
||||
# file, located in the share/qmckl/fortran directory.
|
||||
|
||||
|
||||
@ -30,8 +30,8 @@ fi
|
||||
# Generate Fortran interface file
|
||||
# -------------------------------
|
||||
|
||||
HEADERS_TYPE="src/qmckl_*_fh_type.f90"
|
||||
HEADERS="src/qmckl_*_fh_func.f90"
|
||||
HEADERS_TYPE="src/qmckl_*_fh_type.F90"
|
||||
HEADERS="src/qmckl_*_fh_func.F90"
|
||||
|
||||
cat << EOF > ${src_qmckl_f}
|
||||
!
|
||||
|
||||
@ -39,15 +39,15 @@
|
||||
(setq src (concat top_builddir "/src/"))
|
||||
(setq tests (concat top_builddir "/tests/"))
|
||||
(setq name (file-name-nondirectory (substring buffer-file-name 0 -4)))
|
||||
(setq f (concat src name "_f.f90"))
|
||||
(setq fh_func (concat src name "_fh_func.f90"))
|
||||
(setq fh_type (concat src name "_fh_type.f90"))
|
||||
(setq f (concat src name "_f.F90"))
|
||||
(setq fh_func (concat src name "_fh_func.F90"))
|
||||
(setq fh_type (concat src name "_fh_type.F90"))
|
||||
(setq c (concat src name ".c"))
|
||||
(setq h_func (concat src name "_func.h"))
|
||||
(setq h_type (concat src name "_type.h"))
|
||||
(setq h_private_type (concat src name "_private_type.h"))
|
||||
(setq h_private_func (concat src name "_private_func.h"))
|
||||
(setq c_test (concat tests "test_" name ".c"))
|
||||
(setq f_test (concat tests "test_" name "_f.f90"))
|
||||
(setq f_test (concat tests "test_" name "_f.F90"))
|
||||
(org-babel-lob-ingest (concat srcdir "/tools/lib.org"))
|
||||
|
||||
|
||||
@ -22,7 +22,7 @@ function tangle()
|
||||
{
|
||||
local org_file=$1
|
||||
local c_file=${org_file%.org}.c
|
||||
local f_file=${org_file%.org}.f90
|
||||
local f_file=${org_file%.org}.F90
|
||||
|
||||
if [[ ${org_file} -ot ${c_file} ]] ; then
|
||||
return
|
||||
|
||||
Loading…
Reference in New Issue
Block a user