mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2024-12-22 12:23:56 +01:00
Fixed efence compilation
This commit is contained in:
commit
d1e88ad475
40
configure.ac
40
configure.ac
@ -330,6 +330,26 @@ AS_IF([test "$HAVE_CUBLAS_OFFLOAD" = "yes"], [
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esac
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])
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AC_ARG_ENABLE(malloc-trace, [AS_HELP_STRING([--enable-malloc-trace],[use debug malloc/free])], ok=$enableval, ok=no)
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if test "$ok" = "yes"; then
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AC_DEFINE(MALLOC_TRACE,"malloc_trace.dat",[Define to use debugging malloc/free])
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ARGS="${ARGS} malloc-trace"
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fi
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AC_ARG_ENABLE(prof, [AS_HELP_STRING([--enable-prof],[compile for profiling])], ok=$enableval, ok=no)
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if test "$ok" = "yes"; then
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CFLAGS="${CFLAGS} -pg"
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AC_DEFINE(ENABLE_PROF,1,[Define when using the profiler tool])
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ARGS="${ARGS} prof"
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fi
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AC_ARG_WITH(efence, [AS_HELP_STRING([--with-efence],[use ElectricFence library])], ok=$withval, ok=no)
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if test "$ok" = "yes"; then
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AC_CHECK_LIB([efence], [malloc])
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ARGS="${ARGS} efence"
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fi
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##
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@ -356,26 +376,6 @@ if test "$ok" = "yes"; then
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ARGS="${ARGS} debug"
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fi
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AC_ARG_ENABLE(malloc-trace, [AS_HELP_STRING([--enable-malloc-trace],[use debug malloc/free])], ok=$enableval, ok=no)
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if test "$ok" = "yes"; then
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AC_DEFINE(MALLOC_TRACE,"malloc_trace.dat",[Define to use debugging malloc/free])
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ARGS="${ARGS} malloc-trace"
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fi
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AC_ARG_ENABLE(prof, [AS_HELP_STRING([--enable-prof],[compile for profiling])], ok=$enableval, ok=no)
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if test "$ok" = "yes"; then
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CFLAGS="${CFLAGS} -pg"
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AC_DEFINE(ENABLE_PROF,1,[Define when using the profiler tool])
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ARGS="${ARGS} prof"
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fi
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AC_ARG_WITH(efence, [AS_HELP_STRING([--with-efence],[use ElectricFence library])], ok=$withval, ok=no)
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if test "$ok" = "yes"; then
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AC_CHECK_LIB(efence, malloc)
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ARGS="${ARGS} efence"
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fi
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# Checks for header files.
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## qmckl
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@ -1478,11 +1478,11 @@ end function qmckl_compute_asymp_jasb_f
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#+begin_src c :comments org :tangle (eval c) :noweb yes
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qmckl_exit_code qmckl_compute_asymp_jasb (
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const qmckl_context context,
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const int64_t bord_num,
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const double* bord_vector,
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const double rescale_factor_kappa_ee,
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double* const asymp_jasb ) {
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const qmckl_context context,
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const int64_t bord_num,
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const double* bord_vector,
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const double rescale_factor_kappa_ee,
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double* const asymp_jasb ) {
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if (context == QMCKL_NULL_CONTEXT){
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return QMCKL_INVALID_CONTEXT;
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@ -2613,7 +2613,7 @@ qmckl_exit_code qmckl_provide_factor_en(qmckl_context context)
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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ctx->jastrow.factor_en_date = ctx->date;
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}
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100
org/qmckl_mo.org
100
org/qmckl_mo.org
@ -256,10 +256,8 @@ bool qmckl_mo_basis_provided(const qmckl_context context) {
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#+end_src
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*** Fortran interfaces
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#+begin_src f90 :tangle (eval fh_func) :comments org
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interface
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integer(c_int32_t) function qmckl_get_mo_basis_mo_num (context, &
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mo_num) bind(C)
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@ -396,7 +394,7 @@ qmckl_exit_code qmckl_finalize_mo_basis(qmckl_context context) {
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}
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assert (ctx->mo_basis.coefficient != NULL);
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if (ctx->mo_basis.coefficient_t != NULL) {
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qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);
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if (rc != QMCKL_SUCCESS) {
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@ -473,7 +471,7 @@ qmckl_get_mo_basis_mo_vgl(qmckl_context context,
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use, intrinsic :: iso_c_binding
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import
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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double precision, intent(out) :: mo_vgl(*)
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integer (c_int64_t) , intent(in) , value :: size_max
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@ -647,8 +645,8 @@ qmckl_exit_code qmckl_provide_mo_vgl(qmckl_context context)
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matrix multiplication instead of a dgemm, as exposed in
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https://dx.doi.org/10.1007/978-3-642-38718-0_14.
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
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ao_num, mo_num, point_num, &
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@ -665,26 +663,41 @@ integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
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integer*8 :: i,j,k
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double precision :: c1, c2, c3, c4, c5
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do j=1,point_num
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mo_vgl(:,:,j) = 0.d0
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do k=1,ao_num
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if (ao_vgl(k,1,j) /= 0.d0) then
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c1 = ao_vgl(k,1,j)
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c2 = ao_vgl(k,2,j)
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c3 = ao_vgl(k,3,j)
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c4 = ao_vgl(k,4,j)
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c5 = ao_vgl(k,5,j)
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do i=1,mo_num
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mo_vgl(i,1,j) = mo_vgl(i,1,j) + coef_normalized_t(i,k) * c1
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mo_vgl(i,2,j) = mo_vgl(i,2,j) + coef_normalized_t(i,k) * c2
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mo_vgl(i,3,j) = mo_vgl(i,3,j) + coef_normalized_t(i,k) * c3
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mo_vgl(i,4,j) = mo_vgl(i,4,j) + coef_normalized_t(i,k) * c4
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mo_vgl(i,5,j) = mo_vgl(i,5,j) + coef_normalized_t(i,k) * c5
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end do
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end if
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end do
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end do
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integer*8 :: LDA, LDB, LDC
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info = QMCKL_SUCCESS
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if (.True.) then ! fast algorithm
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do j=1,point_num
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mo_vgl(:,:,j) = 0.d0
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do k=1,ao_num
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if (ao_vgl(k,1,j) /= 0.d0) then
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c1 = ao_vgl(k,1,j)
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c2 = ao_vgl(k,2,j)
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c3 = ao_vgl(k,3,j)
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c4 = ao_vgl(k,4,j)
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c5 = ao_vgl(k,5,j)
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do i=1,mo_num
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mo_vgl(i,1,j) = mo_vgl(i,1,j) + coef_normalized_t(i,k) * c1
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mo_vgl(i,2,j) = mo_vgl(i,2,j) + coef_normalized_t(i,k) * c2
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mo_vgl(i,3,j) = mo_vgl(i,3,j) + coef_normalized_t(i,k) * c3
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mo_vgl(i,4,j) = mo_vgl(i,4,j) + coef_normalized_t(i,k) * c4
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mo_vgl(i,5,j) = mo_vgl(i,5,j) + coef_normalized_t(i,k) * c5
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end do
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end if
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end do
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end do
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else ! dgemm
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LDA = size(coef_normalized_t,1)
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LDB = size(ao_vgl,1)
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LDC = size(mo_vgl,1)
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info = qmckl_dgemm(context,'N', 'N', mo_num, point_num*5_8, ao_num*1_8, 1.d0, &
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coef_normalized_t, LDA, ao_vgl, LDB, &
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0.d0, mo_vgl, LDC)
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end if
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end function qmckl_compute_mo_basis_mo_vgl_doc_f
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#+end_src
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@ -700,7 +713,7 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
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const int64_t point_num,
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const double* coef_normalized_t,
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const double* ao_vgl,
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double* const mo_vgl );
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double* const mo_vgl );
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#+end_src
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#+CALL: generate_c_header(table=qmckl_mo_basis_mo_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_vgl_doc"))
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@ -714,11 +727,11 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
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const int64_t point_num,
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const double* coef_normalized_t,
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const double* ao_vgl,
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double* const mo_vgl );
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double* const mo_vgl );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_mo_basis_mo_vgl_args,rettyp=get_value("CRetType"),fname="qmckl_compute_mo_basis_mo_vgl_doc"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_mo_basis_mo_vgl_doc &
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@ -743,7 +756,7 @@ end function qmckl_compute_mo_basis_mo_vgl_doc_f
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end function qmckl_compute_mo_basis_mo_vgl_doc
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#+end_src
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#+begin_src c :tangle (eval c) :comments org
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#+begin_src c :tangle (eval c) :comments org
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qmckl_exit_code
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qmckl_compute_mo_basis_mo_vgl (const qmckl_context context,
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const int64_t ao_num,
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@ -760,12 +773,12 @@ qmckl_compute_mo_basis_mo_vgl (const qmckl_context context,
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#endif
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}
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#+end_src
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*** HPC version
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#+begin_src c :tangle (eval h_func) :comments org
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*** HPC version
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#+begin_src c :tangle (eval h_func) :comments org
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#ifdef HAVE_HPC
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qmckl_exit_code
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qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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@ -778,7 +791,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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#endif
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#+end_src
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#+begin_src c :tangle (eval c) :comments org
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#+begin_src c :tangle (eval c) :comments org
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#ifdef HAVE_HPC
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qmckl_exit_code
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qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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@ -789,16 +802,19 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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const double* restrict ao_vgl,
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double* restrict const mo_vgl )
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{
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assert (context != QMCKL_NULL_CONTEXT);
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#ifdef HAVE_OPENMP
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#pragma omp parallel for
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#endif
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for (int64_t ipoint=0 ; ipoint < point_num ; ++ipoint) {
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double* restrict const vgl1 = &(mo_vgl[ipoint*5*mo_num]);
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const double* restrict avgl1 = &(ao_vgl[ipoint*5*ao_num]);
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double* restrict const vgl2 = vgl1 + mo_num;
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double* restrict const vgl3 = vgl1 + (mo_num << 1);
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double* restrict const vgl4 = vgl1 + (mo_num << 1) + mo_num;
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double* restrict const vgl5 = vgl1 + (mo_num << 2);
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const double* restrict avgl1 = &(ao_vgl[ipoint*5*ao_num]);
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const double* restrict avgl2 = avgl1 + ao_num;
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const double* restrict avgl3 = avgl1 + (ao_num << 1);
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const double* restrict avgl4 = avgl1 + (ao_num << 1) + ao_num;
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@ -832,6 +848,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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}
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int64_t n;
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for (n=0 ; n < nidx-4 ; n+=4) {
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const double* restrict ck1 = coef_normalized_t + idx[n ]*mo_num;
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const double* restrict ck2 = coef_normalized_t + idx[n+1]*mo_num;
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@ -842,22 +859,22 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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const double a21 = av1[n+1];
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const double a31 = av1[n+2];
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const double a41 = av1[n+3];
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const double a12 = av2[n ];
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const double a22 = av2[n+1];
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const double a32 = av2[n+2];
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const double a42 = av2[n+3];
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const double a13 = av3[n ];
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const double a23 = av3[n+1];
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const double a33 = av3[n+2];
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const double a43 = av3[n+3];
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const double a14 = av4[n ];
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const double a24 = av4[n+1];
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const double a34 = av4[n+2];
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const double a44 = av4[n+3];
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const double a15 = av5[n ];
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const double a25 = av5[n+1];
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const double a35 = av5[n+2];
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@ -875,8 +892,7 @@ qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context,
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}
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}
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int64_t n0 = nidx-4;
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n0 = n0 < 0 ? 0 : n0;
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const int64_t n0 = n < 0 ? 0 : n;
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for (int64_t m=n0 ; m < nidx ; m+=1) {
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const double* restrict ck = coef_normalized_t + idx[m]*mo_num;
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const double a1 = av1[m];
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@ -250,19 +250,19 @@ qmckl_exit_code qmckl_set_numprec_range(const qmckl_context context, const int r
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# Fortran interface
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#+begin_src f90 :tangle (eval fh_func)
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interface
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integer (qmckl_exit_code) function qmckl_numprec_set_range(context, range) bind(C)
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integer (qmckl_exit_code) function qmckl_set_numprec_range(context, range) bind(C)
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use, intrinsic :: iso_c_binding
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import
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integer (qmckl_context), intent(in), value :: context
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integer (c_int32_t), intent(in), value :: range
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end function qmckl_numprec_set_range
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end function qmckl_set_numprec_range
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end interface
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#+end_src
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~qmckl_get_numprec_range~ returns the value of the numerical range in the context.
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#+begin_src c :comments org :tangle (eval h_func) :exports none
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int32_t qmckl_get_numprec_get_range(const qmckl_context context);
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int32_t qmckl_get_numprec_range(const qmckl_context context);
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#+end_src
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# Source
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