Deactivated hpc versions woodburry

autogen.sh

@@ -2,4 +2,4 @@
 
 export srcdir="."
 python3 ${srcdir}/tools/build_makefile.py
-autoreconf -i -Wall --no-recursive
+autoreconf -vi -Wall --no-recursive

org/qmckl_jastrow_champ.org

@@ -1903,8 +1903,6 @@ qmckl_exit_code qmckl_provide_jastrow_champ_asymp_jasb(qmckl_context context)
 function qmckl_compute_jastrow_champ_asymp_jasb_doc(context, &
      bord_num, b_vector, rescale_factor_ee, spin_independent, asymp_jasb) &
      bind(C) result(info)
-  use, intrinsic :: iso_c_binding
-
   use qmckl
   implicit none
 
@@ -2347,8 +2345,6 @@ function qmckl_compute_jastrow_champ_factor_ee_doc(context, &
      walk_num, elec_num, up_num, bord_num, b_vector, &
      ee_distance_rescaled, asymp_jasb, spin_independent, factor_ee) &
      bind(C) result(info)
-  use, intrinsic :: iso_c_binding
-
   use qmckl
   implicit none
 
@@ -2824,8 +2820,6 @@ function qmckl_compute_jastrow_champ_factor_ee_gl_doc( &
      b_vector, ee_distance_rescaled, ee_distance_rescaled_gl,  &
      spin_independent, factor_ee_gl) &
      bind(C) result(info)
-  use, intrinsic :: iso_c_binding
-
   use qmckl
   implicit none
 
@@ -3383,7 +3377,6 @@ function qmckl_compute_ee_distance_rescaled_doc(context, &
      elec_num, rescale_factor_ee, walk_num, &
      coord, ee_distance_rescaled) &
      bind(C) result(info)
-  use, intrinsic :: iso_c_binding
   use qmckl
   implicit none
 
@@ -3709,7 +3702,6 @@ qmckl_exit_code qmckl_provide_ee_distance_rescaled_gl(qmckl_context context)
 function qmckl_compute_ee_distance_rescaled_gl_doc(context,  &
      elec_num, rescale_factor_ee, walk_num, coord, ee_distance_rescaled_gl) &
      bind(C) result(info)
-  use, intrinsic :: iso_c_binding
   use qmckl
   implicit none
 
@@ -4325,7 +4317,6 @@ function qmckl_compute_jastrow_champ_factor_en_doc( &
      type_nucl_vector, aord_num, a_vector, &
      en_distance_rescaled, asymp_jasa, factor_en) &
      bind(C) result(info)
-  use, intrinsic :: iso_c_binding
   use qmckl
   implicit none
 
@@ -4746,7 +4737,6 @@ function qmckl_compute_jastrow_champ_factor_en_gl_doc( &
      type_nucl_vector, aord_num, a_vector, &
      en_distance_rescaled, en_distance_rescaled_gl, factor_en_gl) &
      bind(C) result(info)
-  use, intrinsic :: iso_c_binding
   use qmckl
   implicit none
 
@@ -5270,7 +5260,6 @@ function qmckl_compute_en_distance_rescaled_doc(context, &
      type_nucl_vector, rescale_factor_en, walk_num, elec_coord, &
      nucl_coord, en_distance_rescaled) &
      bind(C) result(info)
-  use, intrinsic :: iso_c_binding
   use qmckl
   implicit none
   integer (qmckl_context), intent(in), value :: context

org/qmckl_sherman_morrison_woodbury.org

@@ -365,11 +365,11 @@ qmckl_exit_code qmckl_sm_naive_hpc(
     const uint64_t LDS,
     const uint64_t Dim,
     const uint64_t N_updates,
-    const double* __restrict Updates,
-    const uint64_t* __restrict Updates_index,
+    const double* restrict Updates,
+    const uint64_t* restrict Updates_index,
     const double breakdown,
-    double* __restrict Slater_inv,
-    double* __restrict determinant) {
+    double* restrict Slater_inv,
+    double* restrict determinant) {
 
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
       return qmckl_failwith( context,
@@ -435,11 +435,11 @@ qmckl_exit_code qmckl_sm_naive_hpc(
   static inline qmckl_exit_code qmckl_sm_naive_{Dim}(
       const qmckl_context context,
       const uint64_t N_updates,
-      const double* __restrict Updates,
-      const uint64_t* __restrict Updates_index,
+      const double* restrict Updates,
+      const uint64_t* restrict Updates_index,
       const double breakdown,
-      double* __restrict Slater_inv,
-      double* __restrict determinant) {
+      double* restrict Slater_inv,
+      double* restrict determinant) {
 
     if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
       return qmckl_failwith(context,
@@ -561,13 +561,14 @@ qmckl_exit_code qmckl_sm_naive(const qmckl_context context,
         NULL);
   }
 
-  #ifdef HAVE_HPC
+  #ifdef HAVE_HPC__BROKEN_WITH_CRAY
   if (LDS == (1+(Dim-1)/SIMD_LENGTH)*SIMD_LENGTH) { // Most cases
     switch (Dim) {
       <<naive_switch-case_generator()>>
     }
   }
-  else { // Updating smaller sub-matrix
+  else
+  { // Updating smaller sub-matrix
     return qmckl_sm_naive_hpc(
         context,
         LDS,
@@ -1033,14 +1034,14 @@ qmckl_exit_code qmckl_sm_splitting_core_hpc(
     uint64_t LDS,
     uint64_t Dim,
     uint64_t N_updates,
-    const double* __restrict Updates,
-    const uint64_t* __restrict Updates_index,
+    const double* restrict Updates,
+    const uint64_t* restrict Updates_index,
     const double breakdown,
-    double* __restrict Slater_inv,
-    double* __restrict later_updates,
-    uint64_t* __restrict later_index,
-    uint64_t* __restrict later,
-    double* __restrict determinant) {
+    double* restrict Slater_inv,
+    double* restrict later_updates,
+    uint64_t* restrict later_index,
+    uint64_t* restrict later,
+    double* restrict determinant) {
 
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
     return qmckl_failwith(
@@ -1117,14 +1118,14 @@ qmckl_exit_code qmckl_sm_splitting_core_hpc(
 static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(
     const qmckl_context context,
     uint64_t N_updates,
-    const double* __restrict Updates,
-    const uint64_t* __restrict Updates_index,
+    const double* restrict Updates,
+    const uint64_t* restrict Updates_index,
     const double breakdown,
-    double* __restrict Slater_inv,
-    double* __restrict later_updates,
-    uint64_t* __restrict later_index,
-    uint64_t* __restrict later,
-    double* __restrict determinant) {
+    double* restrict Slater_inv,
+    double* restrict later_updates,
+    uint64_t* restrict later_index,
+    uint64_t* restrict later,
+    double* restrict determinant) {
 
   if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
     return qmckl_failwith(
@@ -1252,7 +1253,7 @@ qmckl_exit_code qmckl_sm_splitting_core(
     uint64_t* later,
     double* determinant) {
 
-  #ifdef HAVE_HPC
+  #ifdef HAVE_HPC__BROKEN_WITH_CRAY
   if (LDS == (1+(Dim-1)/SIMD_LENGTH)*SIMD_LENGTH) { // Most cases
     switch (Dim) {
       <<slagel_splitting_switch-case_generator()>>
@@ -1662,11 +1663,11 @@ qmckl_exit_code qmckl_woodbury_2x2_doc (
 qmckl_exit_code qmckl_woodbury_2x2_hpc(const qmckl_context context,
     const uint64_t LDS,
     const uint64_t Dim,
-    const double* __restrict Updates,
-    const uint64_t* __restrict Updates_index,
+    const double* restrict Updates,
+    const uint64_t* restrict Updates_index,
     const double breakdown,
-    double* __restrict Slater_inv,
-    double* __restrict determinant) {
+    double* restrict Slater_inv,
+    double* restrict determinant) {
 /*
     C := S^{-1} * U,    dim x 2
     B := 1 + V * C,     2 x 2
@@ -1688,8 +1689,6 @@ qmckl_exit_code qmckl_woodbury_2x2_hpc(const qmckl_context context,
   for (uint64_t i = 0; i < Dim; i++) {
       C[i * 2] = 0;
       C[i * 2 + 1] = 0;
-      IVDEP
-      ALIGNED
       for (uint64_t k = 0; k < LDS; k++) {
           C[i * 2] += Slater_inv[i * LDS + k] * Updates[k];
           C[i * 2 + 1] += Slater_inv[i * LDS + k] * Updates[LDS + k];
@@ -1723,8 +1722,6 @@ qmckl_exit_code qmckl_woodbury_2x2_hpc(const qmckl_context context,
   double __attribute__((aligned(8))) tmp[2 * LDS];
   double* r1dim = &(Slater_inv[row1 * LDS]);
   double* r2dim = &(Slater_inv[row2 * LDS]);
-  IVDEP
-  ALIGNED
   for (uint64_t j = 0; j < LDS; j++) {
       tmp[j] = Binv[0] * r1dim[j] + Binv[1] * r2dim[j];
       tmp[LDS + j] = Binv[2] * r1dim[j] + Binv[3] * r2dim[j];
@@ -1732,8 +1729,6 @@ qmckl_exit_code qmckl_woodbury_2x2_hpc(const qmckl_context context,
 
   // Compute (S^T)^{-1} - C * tmp : Dim x LDS
   for (uint64_t i = 0; i < Dim; i++) {
-      IVDEP
-      ALIGNED
       for (uint64_t j = 0; j < LDS; j++) {
           Slater_inv[i * LDS + j] -= C[i * 2] * tmp[j];
           Slater_inv[i * LDS + j] -= C[i * 2 + 1] * tmp[LDS + j];
@@ -1748,11 +1743,11 @@ qmckl_exit_code qmckl_woodbury_2x2_hpc(const qmckl_context context,
 #+begin_src c
 static inline qmckl_exit_code qmckl_woodbury_2x2_{Dim}(
     const qmckl_context context,
-    const double* __restrict Updates,
-    const uint64_t* __restrict Updates_index,
+    const double* restrict Updates,
+    const uint64_t* restrict Updates_index,
     const double breakdown,
-    double* __restrict Slater_inv,
-    double* __restrict determinant) {
+    double* restrict Slater_inv,
+    double* restrict determinant) {
 /*
     C := S^{-1} * U,    dim x 2
     B := 1 + V * C,     2 x 2
@@ -1883,7 +1878,7 @@ qmckl_exit_code qmckl_woodbury_2x2(const qmckl_context context,
         NULL);
   }
 
-  #ifdef HAVE_HPC
+  #ifdef HAVE_HPC__BROKEN_WITH_CRAY
   if (LDS == (1+(Dim-1)/SIMD_LENGTH)*SIMD_LENGTH) { // Most cases
     switch (Dim) {
       <<woodbury_2x2_switch-case_generator()>>
@@ -2314,11 +2309,11 @@ qmckl_exit_code qmckl_woodbury_3x3_doc (
 qmckl_exit_code qmckl_woodbury_3x3_hpc(const qmckl_context context,
     const uint64_t LDS,
     const uint64_t Dim,
-    const double* __restrict Updates,
-    const uint64_t* __restrict Updates_index,
+    const double* restrict Updates,
+    const uint64_t* restrict Updates_index,
     const double breakdown,
-    double* __restrict Slater_inv,
-    double* __restrict determinant) {
+    double* restrict Slater_inv,
+    double* restrict determinant) {
 /*
     C := S^{-1} * U,    dim x 3
     B := 1 + V * C,     3 x 3
@@ -2420,11 +2415,11 @@ qmckl_exit_code qmckl_woodbury_3x3_hpc(const qmckl_context context,
 #+begin_src c
 static inline qmckl_exit_code qmckl_woodbury_3x3_{Dim}(
     const qmckl_context context,
-    const double* __restrict Updates,
-    const uint64_t* __restrict Updates_index,
+    const double* restrict Updates,
+    const uint64_t* restrict Updates_index,
     const double breakdown,
-    double* __restrict Slater_inv,
-    double* __restrict determinant) {
+    double* restrict Slater_inv,
+    double* restrict determinant) {
 /*
     C := S^{-1} * U,    dim x 3
     B := 1 + V * C,     3 x 3
@@ -2575,7 +2570,7 @@ qmckl_exit_code qmckl_woodbury_3x3(const qmckl_context context,
         NULL);
   }
 
-  #ifdef HAVE_HPC
+  #ifdef HAVE_HPC__BROKEN_WITH_CRAY
   if (LDS == (1+(Dim-1)/SIMD_LENGTH)*SIMD_LENGTH) { // Most cases
     switch (Dim) {
       <<woodbury_3x3_switch-case_generator()>>
@@ -3037,7 +3032,7 @@ qmckl_exit_code qmckl_sm_splitting(
         "qmckl_sm_splitting",
         NULL);
   }
-  #ifdef HAVE_HPC
+  #ifdef HAVE_HPC__BROKEN_WITH_CRAY
     return qmckl_sm_splitting_hpc(
         context,
         LDS,