Merge branch 'gpu' of github.com:TREX-CoE/qmckl into gpu

org/qmckl_jastrow.org

@@ -108,6 +108,7 @@ int main() {
 #include <assert.h>
 #include <math.h>
 
+
 #include <stdio.h>
 
 #include "qmckl.h"
@@ -116,6 +117,13 @@ int main() {
 #include "qmckl_memory_private_func.h"
 #include "qmckl_jastrow_private_func.h"
 #include "qmckl_jastrow_private_type.h"
+
+#ifdef HAVE_CUBLAS_OFFLOAD
+#include <cuda_runtime_api.h>
+#include "cublas_v2.h"
+#endif
+
+
   #+end_src
 
 * Context
@@ -5019,6 +5027,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context)
       ctx->jastrow.tmp_c = tmp_c;
     }
 
+
  /* Choose the correct compute function (depending on offload type) */
 #ifdef HAVE_HPC
     const bool gpu_offload = ctx->jastrow.gpu_offload;
@@ -5068,6 +5077,7 @@ qmckl_exit_code qmckl_provide_tmp_c(qmckl_context context)
                                ctx->jastrow.tmp_c);
     }
 
+
     ctx->jastrow.tmp_c_date = ctx->date;
   }
 
@@ -5107,6 +5117,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
       ctx->jastrow.dtmp_c = dtmp_c;
     }
 
+
 #ifdef HAVE_HPC
     const bool gpu_offload = ctx->jastrow.gpu_offload;
 #else
@@ -5159,6 +5170,7 @@ qmckl_exit_code qmckl_provide_dtmp_c(qmckl_context context)
       return rc;
     }
 
+
     ctx->jastrow.dtmp_c_date = ctx->date;
   }
 
@@ -5807,6 +5819,42 @@ qmckl_exit_code qmckl_compute_tmp_c_hpc (
 }
     #+end_src
 
+
+
+    #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c")
+
+    #+RESULTS:
+    #+begin_src c :tangle (eval h_func) :comments org
+qmckl_exit_code qmckl_compute_tmp_c (
+          const qmckl_context context,
+          const int64_t cord_num,
+          const int64_t elec_num,
+          const int64_t nucl_num,
+          const int64_t walk_num,
+          const double* een_rescaled_e,
+          const double* een_rescaled_n,
+          double* const tmp_c );
+    #+end_src
+
+#   #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c_doc")
+
+    #+RESULTS:
+    #+begin_src c :tangle (eval h_private_func) :comments org
+qmckl_exit_code qmckl_compute_tmp_c_doc (
+          const qmckl_context context,
+          const int64_t cord_num,
+          const int64_t elec_num,
+          const int64_t nucl_num,
+          const int64_t walk_num,
+          const double* een_rescaled_e,
+          const double* een_rescaled_n,
+          double* const tmp_c );
+    #+end_src
+
+#   #+CALL: generate_c_header(table=qmckl_factor_tmp_c_args,rettyp=get_value("CRetType"),fname="qmckl_compute_tmp_c_hpc")
+
+    #+RESULTS:
+
     #+begin_src c :tangle (eval h_private_func) :comments org
 qmckl_exit_code qmckl_compute_tmp_c_hpc (const qmckl_context context,
                                          const int64_t cord_num,
@@ -6014,7 +6062,6 @@ qmckl_compute_tmp_c_omp_offload (const qmckl_context context,
 
 #+begin_src c :comments org :tangle (eval c) :noweb yes
 #ifdef HAVE_CUBLAS_OFFLOAD
-qmckl_exit_code
 qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
                                     const int64_t cord_num,
                                     const int64_t elec_num,
@@ -6025,6 +6072,19 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
                                     double* const tmp_c )
 {
 
+  qmckl_exit_code info;
+
+  //Initialisation of cublas
+
+  cublasHandle_t handle;
+  if (cublasCreate(&handle) != CUBLAS_STATUS_SUCCESS)
+    {
+      fprintf(stdout, "CUBLAS initialization failed!\n");
+      exit(EXIT_FAILURE);
+    }
+
+
+
   if (context == QMCKL_NULL_CONTEXT) {
     return QMCKL_INVALID_CONTEXT;
   }
@@ -6041,14 +6101,6 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
     return QMCKL_INVALID_ARG_4;
   }
 
-  if (walk_num <= 0) {
-    return QMCKL_INVALID_ARG_5;
-  }
-
-  qmckl_exit_code info = QMCKL_SUCCESS;
-
-  const char  TransA = 'N';
-  const char  TransB = 'N';
   const double alpha = 1.0;
   const double beta  = 0.0;
 
@@ -6064,20 +6116,50 @@ qmckl_compute_tmp_c_cublas_offload (const qmckl_context context,
   const int64_t bf = elec_num*nucl_num*(cord_num+1);
   const int64_t cf = bf;
 
-  for (int64_t nw=0; nw < walk_num; ++nw) {
+  #pragma omp target enter data map(to:een_rescaled_e[0:elec_num*elec_num*(cord_num+1)*walk_num],een_rescaled_n[0:M*N*walk_num],tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num])
-    for (int64_t i=0; i<cord_num; ++i){
+  #pragma omp target data use_device_ptr(een_rescaled_e,een_rescaled_n,tmp_c)
-      info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha,
+  {
-                         &(een_rescaled_e[af*(i+nw*(cord_num+1))]), LDA,
+
-                         &(een_rescaled_n[bf*nw]), LDB, beta,
+
-                         &(tmp_c[cf*(i+nw*cord_num)]), LDC);
+  for (int nw=0; nw < walk_num; ++nw) {
+    for (int i=0; i<cord_num; ++i){
+
+        //CuBlas implementation
+      int cublasError = cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, M, N, K, &alpha,
+                                    &(een_rescaled_e[af*(i+nw*(cord_num+1))]), \
+                                    LDA,                                \
+                                    &(een_rescaled_n[bf*nw]),           \
+                                    LDB,                                \
+                                    &beta,                               \
+                                    &(tmp_c[cf*(i+nw*cord_num)]),       \
+                                    LDC);
+
+        //Manage cublas ERROR
+      if(cublasError != CUBLAS_STATUS_SUCCESS){
+            printf("CUBLAS ERROR %d", cublasError);
+            info = QMCKL_FAILURE;
+            return info;
+      }else{
+        info = QMCKL_SUCCESS;
+      }
+
+
     }
   }
+  }
+  cudaDeviceSynchronize();
+  cublasDestroy(handle);
+
+
+  #pragma omp target exit data map(from:tmp_c[0:elec_num*nucl_num*(cord_num+1)*cord_num*walk_num])
+
 
   return info;
 }
 #endif
 #+end_src
 
+
     #+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
 #ifdef HAVE_CUBLAS_OFFLOAD
     qmckl_exit_code qmckl_compute_tmp_c_cublas_offload (