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https://github.com/TREX-CoE/qmckl.git
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Strange Fortran type error...
This commit is contained in:
Francois Coppens
parent
8ba882675e
commit
8216f682b3
@ -132,7 +132,7 @@ end subroutine convert
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#+end_src
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#+begin_src f90 :tangle (eval f) :comment org :exports none
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subroutine copy_back(Inverse, s_inv, lds, dim)
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subroutine copy_back_inv(Inverse, s_inv, lds, dim)
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implicit none
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integer*8 , intent(in) :: lds, dim
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real*8 , intent(in) , dimension(dim, lds) :: Inverse
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@ -146,7 +146,25 @@ subroutine copy_back(Inverse, s_inv, lds, dim)
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s_inv((i - 1) * lds + j) = Inverse(i, j)
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end do
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end do
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end subroutine copy_back
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end subroutine copy_back_inv
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#+end_src
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#+begin_src f90 :tangle (eval f) :comment org :exports none
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subroutine copy_back_lu(Later_updates, later_upds, lds, nupdates)
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implicit none
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integer*8 , intent(in) :: lds, nupdates
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real*8 , intent(in) , dimension(nupdates, lds) :: Later_updates
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real*8 , intent(out) :: later_upds(nupdates * lds)
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integer*8 :: i, j
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! Copy updated inverse back to s_inv
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do i = 1, nupdates
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do j = 1, lds
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later_upds((i - 1) * lds + j) = Later_updates(i, j)
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end do
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end do
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end subroutine copy_back_lu
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#+end_src
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#+begin_src f90 :tangle (eval f)
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@ -539,20 +557,21 @@ return '\n'.join(result)
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~qmckl_sm_naive~ is a generic function that contains decision making logic that calls the proper kernel based on the used library configuration (~--enable-doc~ and ~--enable-hpc~) and the passed array dimensions ~LDS~ and ~Dim~.
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#+begin_src c :tangle (eval c) :comments org :noweb yes
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qmckl_exit_code qmckl_sm_naive(const qmckl_context context,
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const uint64_t LDS,
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const uint64_t Dim,
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const uint64_t N_updates,
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const double* Updates,
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const uint64_t* Updates_index,
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const double breakdown,
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double* Slater_inv,
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double* determinant) {
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const uint64_t LDS,
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const uint64_t Dim,
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const uint64_t N_updates,
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const double* Updates,
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const uint64_t* Updates_index,
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const double breakdown,
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double* Slater_inv,
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double* determinant) {
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return qmckl_failwith(context,
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QMCKL_NULL_CONTEXT,
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"qmckl_sm_naive",
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NULL);
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return qmckl_failwith(
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context,
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QMCKL_NULL_CONTEXT,
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"qmckl_sm_naive",
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NULL);
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}
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#ifdef HAVE_HPC
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@ -562,26 +581,28 @@ qmckl_exit_code qmckl_sm_naive(const qmckl_context context,
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}
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}
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else { // Updating smaller sub-matrix
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return qmckl_sm_naive_hpc(context,
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LDS,
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Dim,
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N_updates,
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Updates,
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Updates_index,
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breakdown,
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Slater_inv,
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determinant);
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return qmckl_sm_naive_hpc(
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context,
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LDS,
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Dim,
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N_updates,
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Updates,
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Updates_index,
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breakdown,
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Slater_inv,
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determinant);
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}
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#else
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return qmckl_sm_naive_doc(context,
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LDS,
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Dim,
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N_updates,
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Updates,
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Updates_index,
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breakdown,
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Slater_inv,
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determinant);
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return qmckl_sm_naive_doc(
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context,
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LDS,
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Dim,
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N_updates,
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Updates,
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Updates_index,
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breakdown,
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Slater_inv,
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determinant);
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#endif
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return QMCKL_FAILURE;
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@ -621,6 +642,32 @@ interface
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end interface
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_sm_naive_args,rettyp=get_value("FRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_sm_naive &
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(context, LDS, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv, determinant) &
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bind(C)
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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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integer (c_int64_t) , intent(in) , value :: LDS
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integer (c_int64_t) , intent(in) , value :: Dim
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integer (c_int64_t) , intent(in) , value :: N_updates
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real (c_double ) , intent(in) :: Updates(N_updates*LDS)
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integer (c_int64_t) , intent(in) :: Updates_index(N_updates)
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real (c_double ) , intent(in) , value :: breakdown
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real (c_double ) , intent(inout) :: Slater_inv(Dim*LDS)
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real (c_double ) , intent(inout) :: determinant
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end function qmckl_sm_naive
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end interface
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_sm_naive_args,rettyp=get_value("FRetType"),fname="qmckl_sm_naive_doc")
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#+RESULTS:
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@ -647,32 +694,6 @@ interface
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end interface
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#+end_src
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#+CALL: generate_f_interface(table=qmckl_sm_naive_args,rettyp=get_value("FRetType"),fname="qmckl_sm_naive")
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#+RESULTS:
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#+begin_src f90 :tangle (eval fh_func) :comments org :exports none
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interface
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integer(c_int32_t) function qmckl_sm_naive &
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(context, LDS, Dim, N_updates, Updates, Updates_index, breakdown, Slater_inv, determinant) &
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bind(C)
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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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integer (c_int64_t) , intent(in) , value :: LDS
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integer (c_int64_t) , intent(in) , value :: Dim
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integer (c_int64_t) , intent(in) , value :: N_updates
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real (c_double ) , intent(in) :: Updates(N_updates*LDS)
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integer (c_int64_t) , intent(in) :: Updates_index(N_updates)
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real (c_double ) , intent(in) , value :: breakdown
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real (c_double ) , intent(inout) :: Slater_inv(Dim*LDS)
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real (c_double ) , intent(inout) :: determinant
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end function qmckl_sm_naive
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end interface
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#+end_src
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*** Performance
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This function performs best when there is only 1 rank-1 update in the update cycle. It is
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not useful to use Sherman-Morrison with update splitting for these cycles since splitting
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@ -803,27 +824,32 @@ integer function qmckl_sm_splitting_core_doc_f( &
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updates_index, &
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breakdown, &
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s_inv, &
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later_updates, &
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later_index, &
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later, &
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later_upds, &
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Later_index, &
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Later, &
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determinant) result(info)
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use qmckl
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implicit none
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integer*8 , intent(in) :: context
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integer*8 , intent(in) :: lds, dim
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integer*8 , intent(in) :: nupdates
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integer*8 , intent(in) :: updates_index(nupdates)
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real*8 , intent(in) :: upds(nupdates * lds)
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real*8 , intent(in) :: breakdown
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real*8 , intent(inout) :: s_inv(dim * lds)
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real*8 , intent(inout) :: later_updates(nupdates * lds)
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integer*8 , intent(inout) :: later_index(nupdates)
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integer*8 , intent(inout) :: later
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real*8 , intent(inout) :: determinant
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integer*8 , intent(in) :: context
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integer*8 , intent(in) :: lds, dim
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integer*8 , intent(in) :: nupdates
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integer*8 , intent(in) :: updates_index(nupdates)
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real*8 , intent(in) :: upds(nupdates * lds)
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real*8 , intent(in) :: breakdown
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real*8 , intent(inout) :: s_inv(dim * lds)
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real*8 , intent(inout) :: determinant
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integer*8 , intent(inout) :: Later
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integer*8 , intent(inout) :: Later_index(nupdates)
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real*8 , intent(inout) :: later_upds(nupdates * lds)
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real*8 , dimension(lds, nupdates) :: Updates
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real*8 , dimension(nupdates, lds) :: Updates
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real*8 , dimension(nupdates, lds) :: Later_updates
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real*8 , dimension(dim, lds) :: Inverse
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real*8 , dimension(dim) :: C
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real*8 , dimension(lds) :: D
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real*8 :: denominator, idenominator, update
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integer*8 :: i, j, l, row
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info = QMCKL_FAILURE
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@ -831,15 +857,65 @@ integer function qmckl_sm_splitting_core_doc_f( &
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info = QMCKL_INVALID_CONTEXT
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return
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endif
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! Convert 'upds' and 's_inv' into the more easily readable Fortran
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! matrices 'Updates' and 'Inverse'.
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call convert(upds, s_inv, Updates, Inverse, nupdates, lds, dim)
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! YET TO BE IMPLEMENTED
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! Copy updated inverse back to s_inv
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call copy_back(Inverse, s_inv, lds, dim)
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l = 1;
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! For each update do...
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do while (l < nupdates + 1)
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! Compute C = S^{-1}U(l)
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do i = 1, dim
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C(i) = 0
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do j = 1, dim
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C(i) = C(i) + Inverse(i, j) * Updates(j, l)
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end do
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end do
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! Compute denominator = 1 + V(l)^TC
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row = updates_index(l)
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denominator = 1 + C(row)
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! If denominator is too close to zero:
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! - Split update in 2 before storing in Later_updates
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! - Split previously computed vector C in 2
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! - Recompute the denominator
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if (abs(denominator) < breakdown) then
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do i = 1, dim
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Later_updates(i, l) = Updates(i, l) / 2
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C(i) = C(i) / 2
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end do
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Later_index(Later) = updates_index(l)
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Later = Later + 1
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denominator = 1 + C(row)
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end if
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idenominator = 1 / denominator
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! Update det(S)
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determinant = determinant * denominator
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! selecting column: v_l^T * S_inv
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D = Inverse(row, :)
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! A^{-1} = A^{-1} - C x D / denominator
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do i = 1, dim
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do j = 1, dim
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update = C(i) * D(j) * idenominator
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Inverse(i, j) = Inverse(i, j) - update
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end do
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end do
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l = l + 1
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end do
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! Copy updated inverse and later updates
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! back to s_inv and later_upds
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call copy_back_inv(Inverse, s_inv, lds, dim)
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call copy_back_lu(Later_Updates, later_upds, lds, nupdates)
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info = QMCKL_SUCCESS
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@ -855,57 +931,6 @@ for C users and in the module file 'qmckl_f.F90' for Fortran users.
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#+CALL: generate_c_interface(table=qmckl_sm_splitting_core_args,rettyp=get_value("CRetType"),fname="qmckl_sm_splitting_core_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_sm_splitting_core_doc &
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(context, &
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LDS, &
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Dim, &
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N_updates, &
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Updates, &
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Updates_index, &
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breakdown, &
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Slater_inv, &
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later_updates, &
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later_index, &
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later, &
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determinant) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: LDS
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integer (c_int64_t) , intent(in) , value :: Dim
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integer (c_int64_t) , intent(in) , value :: N_updates
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real (c_double ) , intent(in) :: Updates(N_updates*LDS)
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integer (c_int64_t) , intent(in) :: Updates_index(N_updates)
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real (c_double ) , intent(in) , value :: breakdown
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real (c_double ) , intent(inout) :: Slater_inv(Dim*LDS)
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real (c_double ) , intent(inout) :: later_updates(N_updates*LDS)
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integer (c_int64_t) , intent(inout) :: later_index(N_updates)
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integer (c_int64_t) , intent(inout) :: later
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real (c_double ) , intent(inout) :: determinant
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integer(c_int32_t), external :: qmckl_sm_splitting_core_doc_f
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info = qmckl_sm_splitting_core_doc_f &
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(context, &
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LDS, &
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Dim, &
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N_updates, &
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Updates, &
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Updates_index, &
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breakdown, &
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Slater_inv, &
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later_updates, &
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later_index, &
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later, &
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determinant)
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end function qmckl_sm_splitting_core_doc
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#+end_src
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*** C headers (exposed in qmckl.h)
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#+CALL: generate_c_header(table=qmckl_sm_splitting_core_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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@ -926,10 +951,29 @@ qmckl_exit_code qmckl_sm_splitting_core (
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double* determinant );
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#+end_src
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#+CALL: generate_c_header(table=qmckl_sm_splitting_core_args,rettyp=get_value("CRetType"),fname="qmckl_sm_splitting_core_hpc")
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#+RESULTS:
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#+begin_src c :tangle (eval h_private_func) :comments org
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qmckl_exit_code qmckl_sm_splitting_core_hpc (
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const qmckl_context context,
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const uint64_t LDS,
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const uint64_t Dim,
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const uint64_t N_updates,
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const double* Updates,
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const uint64_t* Updates_index,
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const double breakdown,
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double* Slater_inv,
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double* later_updates,
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uint64_t* later_index,
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uint64_t* later,
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double* determinant );
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#+end_src
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#+CALL: generate_c_header(table=qmckl_sm_splitting_core_args,rettyp=get_value("CRetType"),fname="qmckl_sm_splitting_core_doc")
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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#+begin_src c :tangle (eval h_func) :no-expand comments org
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qmckl_exit_code qmckl_sm_splitting_core_doc (
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const qmckl_context context,
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const uint64_t LDS,
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@ -1386,7 +1430,8 @@ able to do numerically correct computations, it does not do it in the most effic
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not be used in real workloads.
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#+begin_src f90 :tangle (eval f)
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integer function qmckl_sm_splitting_doc_f(context, &
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integer recursive function qmckl_sm_splitting_doc_f( &
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context, &
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lds, dim, &
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nupdates, &
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upds, &
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@ -1397,28 +1442,54 @@ integer function qmckl_sm_splitting_doc_f(context, &
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use qmckl
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implicit none
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integer*8 , intent(in) :: context
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integer*8 , intent(in) :: lds, dim
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integer*8 , intent(in) :: nupdates
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integer*8 , intent(in) :: updates_index(nupdates)
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real*8 , intent(in) :: upds(nupdates * lds)
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real*8 , intent(in) :: breakdown
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real*8 , intent(inout) :: s_inv(dim * lds)
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real*8 , intent(inout) :: determinant
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integer*8 , intent(in) :: context
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integer*8 , intent(in) :: lds, dim
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integer*8 , intent(in) :: nupdates
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integer*8 , intent(in) :: updates_index(nupdates)
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real*8 , intent(in) :: upds(nupdates * lds)
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real*8 , intent(in) :: breakdown
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real*8 , intent(inout) :: s_inv(dim * lds)
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real*8 , intent(inout) :: determinant
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real*8 , dimension(lds, nupdates) :: Updates
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real*8 , dimension(dim, lds) :: Inverse
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integer*8 :: Later
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integer*8 , dimension(nupdates) :: Later_index
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real*8 , dimension(nupdates * lds) :: Later_updates
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info = QMCKL_FAILURE
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! Convert 'upds' and 's_inv' into the more easily readable Fortran
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! matrices 'Updates' and 'Inverse'.
|
||||
call convert(upds, s_inv, Updates, Inverse, nupdates, lds, dim)
|
||||
if (context == QMCKL_NULL_CONTEXT) then
|
||||
info = QMCKL_INVALID_CONTEXT
|
||||
return
|
||||
endif
|
||||
|
||||
! YET TO BE IMPLEMENTED
|
||||
Later = 0
|
||||
Later_index = 0
|
||||
Later_updates = 0
|
||||
|
||||
! Copy updated inverse back to s_inv
|
||||
call copy_back(Inverse, s_inv, lds, dim)
|
||||
info = qmckl_sm_splitting_core_doc_f( &
|
||||
context, &
|
||||
lds, dim, &
|
||||
nupdates, &
|
||||
upds, &
|
||||
updates_index, &
|
||||
breakdown, &
|
||||
s_inv, &
|
||||
Later_updates, &
|
||||
Later_index, &
|
||||
Later, &
|
||||
determinant)
|
||||
|
||||
if (Later > 0) then
|
||||
info = qmckl_sm_splitting_doc_f( &
|
||||
context, &
|
||||
lds, dim, &
|
||||
Later, &
|
||||
Later_updates, &
|
||||
Later_index, &
|
||||
breakdown, &
|
||||
s_inv, &
|
||||
determinant)
|
||||
end if
|
||||
|
||||
info = QMCKL_SUCCESS
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user