Removed J1 from args

devel/ccsd_gpu/ccsd_space_orb_sub_chol.irp.f

@@ -490,14 +490,11 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2,gpu_da
   !$omp end do
   !$omp end parallel
 
-  double precision, allocatable :: J1(:,:,:,:)
-  allocate(J1(nO,nV,nV,nO))
-
   double precision, allocatable :: K1(:,:,:,:)
   allocate(K1(nO,nV,nO,nV))
 
   call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,gpu_data,t1,t2,tau, &
-      H_vv, g_occ, J1, K1, r2)
+      H_vv, g_occ, K1, r2)
 
 !---
   double precision, allocatable :: X_oovv(:,:,:,:)
@@ -507,73 +504,8 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2,gpu_da
 
   double precision, allocatable :: X_vovo(:,:,:,:), Y_oovo(:,:,:,:)
 
-
-  allocate(X_ovvo(nO,nV,nV,nO))
-  !$omp parallel &
-  !$omp private(u,v,gam,beta,i,a) &
-  !$omp default(shared)
-  do i = 1, nO
-    !$omp do
-    do a = 1, nV
-      do beta = 1, nV
-        do u = 1, nO
-          X_ovvo(u,beta,a,i) = (J1(u,a,beta,i) - 0.5d0 * K1(u,a,i,beta))
-        enddo
-      enddo
-    enddo
-    !$omp end do nowait
-  enddo
-  !$omp end parallel
-  deallocate(J1)
-
   double precision, allocatable :: Y_voov(:,:,:,:)
-  allocate(Y_voov(nV,nO,nO,nV))
-
-  !$omp parallel &
-  !$omp private(u,v,gam,beta,i,a) &
-  !$omp default(shared)
-  !$omp do
-  do gam = 1, nV
-    do v = 1, nO
-      do i = 1, nO
-        do a = 1, nV
-          Y_voov(a,i,v,gam) = 2d0 * t2(i,v,a,gam) - t2(i,v,gam,a)
-        enddo
-      enddo
-    enddo
-  enddo
-  !$omp end do
-  !$omp end parallel
-
   double precision, allocatable :: Z_ovov(:,:,:,:)
-  allocate(Z_ovov(nO,nV,nO,nV))
-
-  call dgemm('N','N', nO*nV,nO*nV,nV*nO, &
-             1d0, X_ovvo, size(X_ovvo,1) * size(X_ovvo,2), &
-                  Y_voov, size(Y_voov,1) * size(Y_voov,2), &
-             0d0, Z_ovov, size(Z_ovov,1) * size(Z_ovov,2))
-
-  deallocate(X_ovvo,Y_voov)
-
-  !$omp parallel &
-  !$omp shared(nO,nV,r2,Z_ovov) &
-  !$omp private(u,v,gam,beta) &
-  !$omp default(none)
-  !$omp do
-  do gam = 1, nV
-    do beta = 1, nV
-      do v = 1, nO
-        do u = 1, nO
-           r2(u,v,beta,gam) = r2(u,v,beta,gam) + Z_ovov(u,beta,v,gam) + Z_ovov(v,gam,u,beta)
-        enddo
-      enddo
-    enddo
-  enddo
-  !$omp end do
-  !$omp end parallel
-
-  deallocate(Z_ovov)
-
   double precision, allocatable :: Y_ovov(:,:,:,:), X_ovov(:,:,:,:)
   allocate(X_ovov(nO,nV,nO,nV))
   allocate(Y_ovov(nO,nV,nO,nV))

devel/ccsd_gpu/gpu.c

@@ -16,7 +16,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
                 double* tau,
                 double* H_vv,
                 double* g_occ,
-                double* J1,
                 double* K1,
                 double* r2)
 {
@@ -24,6 +23,8 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
     int ngpus = 1;
     cudaGetDeviceCount(&ngpus);
 
+    double* J1 = malloc(nO*nV*nV*nO*sizeof(double));
+
     #pragma omp parallel num_threads(ngpus)
     {
       int m,n,k, lda, ldb, ldc;
@@ -233,36 +234,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
            C = d_r2; ldc = nO*nO;
            cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
 
-/*
-           double * Y_oovv = malloc(nO*nO*nV*nV*sizeof(double));
-           lda=nO*nO;
-           cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_Y_oovv, lda, Y_oovv, lda);
-           cudaFree(d_Y_oovv);
-
-           double * r2_tmp = malloc(nO*nO*nV*nV*sizeof(double));
-           lda=nO*nO;
-           cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, lda, r2_tmp, lda);
-
-           for (int j=0 ; j<nV ; ++j) {
-             for (int i=0 ; i<nV ; ++i) {
-               double * xx = &(r2_tmp[nO*nO*(i+nV*j)]);
-               const double * yy = &(Y_oovv[nO*nO*(j+nV*i)]);
-               for (int k=0 ; k<nO ; ++k) {
-                 for (int l=0 ; l<nO ; ++l) {
-                   xx[l + k*nO] += yy[k + l*nO];
-                 }
-               }
-             }
-           }
-           free(Y_oovv);
-
-           lda=nO*nO;
-           cublasSetMatrix(nO*nO, nV*nV, sizeof(double), r2_tmp, lda, d_r2, lda);
-           free(r2_tmp);
-
-*/
-
-//--
            for (int i=0 ; i<nV ; ++i) {
              cudaStreamCreate(&(stream[i]));
            }
@@ -283,7 +254,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
            }
            cublasSetStream(handle, NULL);
            cudaFree(d_Y_oovv);
-//--
         }
 
         // g_occ
@@ -321,35 +291,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
            C = d_r2; ldc = nO*nO;
            cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nV*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
 
-/*
-           double * X_oovv = malloc(nO*nO*nV*nV*sizeof(double));
-           lda=nO*nO;
-           cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_X_oovv, lda, X_oovv, lda);
-           cudaFree(d_X_oovv);
-
-           double * r2_tmp = malloc(nO*nO*nV*nV*sizeof(double));
-           lda=nO*nO;
-           cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, lda, r2_tmp, lda);
-
-           for (int j=0 ; j<nV ; ++j) {
-             for (int i=0 ; i<nV ; ++i) {
-               double * xx = &(r2_tmp[nO*nO*(i+nV*j)]);
-               const double * yy = &(X_oovv[nO*nO*(j+nV*i)]);
-               for (int k=0 ; k<nO ; ++k) {
-                 for (int l=0 ; l<nO ; ++l) {
-                   xx[l + k*nO] -= yy[k + l*nO];
-                 }
-               }
-             }
-           }
-           free(X_oovv);
-
-           lda=nO*nO;
-           cublasSetMatrix(nO*nO, nV*nV, sizeof(double), r2_tmp, lda, d_r2, lda);
-           free(r2_tmp);
-*/
-
-//--
            for (int i=0 ; i<nV ; ++i) {
              cudaStreamCreate(&(stream[i]));
            }
@@ -369,8 +310,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
            }
            cublasSetStream(handle, NULL);
            cudaFree(d_X_oovv);
-//--
-
         }
 
         #pragma omp section
@@ -724,7 +663,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
           cublasSetStream(handle, NULL);
           cudaFree(d_J1_tmp);
 
-//---
           double* d_X_voov;
           cudaMalloc((void **)&d_X_voov, nV*nO*nO*nV * sizeof(double));
 
@@ -983,7 +921,7 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
           }
           cublasSetStream(handle, NULL);
           cudaFree(d_K1tmp);
-//          cudaFree(d_Z);
+          cudaFree(d_Z);
 
           lda = nO*nV;
           cublasGetMatrix(nO*nV, nO*nV, sizeof(double), d_K1, lda, K1, lda);
@@ -993,6 +931,112 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
 
       } // end sections
 
+      #pragma omp barrier
+
+      #pragma omp sections
+      {
+        #pragma omp section
+        {
+          double* d_K1;
+          lda = nO*nV;
+          cudaMalloc((void **)&d_K1, nO*nV*nO*nV * sizeof(double));
+          cublasSetMatrix(lda, nO*nV, sizeof(double), K1, lda, d_K1, lda);
+
+          double* d_J1;
+          lda = nO*nV;
+          cudaMalloc((void **)&d_J1, nO*nV*nV*nO * sizeof(double));
+          cublasSetMatrix(lda, nV*nO, sizeof(double), J1, lda, d_J1, lda);
+
+          double* d_X_ovvo;
+          cudaMalloc((void **)&d_X_ovvo, nO*nV*nV*nO * sizeof(double));
+
+          for (int i=0 ; i<nV ; ++i) {
+            cudaStreamCreate(&(stream[i]));
+          }
+          alpha = 1.0;
+          beta = -0.5;
+          for (int i=0 ; i<nO ; ++i) {
+            for (int b=0 ; b<nV ; ++b) {
+              cublasSetStream(handle, stream[b]);
+              A = &(d_J1[nO*nV*(b+nV*i)]); lda = nO;
+              B = &(d_K1[nO*nV*(i+nO*b)]); ldb = nO;
+              C = &(d_X_ovvo[nO*(b+nV*nV*i)]); ldc = nO*nV;
+              cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
+            }
+          }
+          for (int i=0 ; i<nV ; ++i) {
+            cudaStreamDestroy(stream[i]);
+          }
+          cublasSetStream(handle, NULL);
+          cudaFree(d_J1);
+
+          double* d_Y_voov;
+          cudaMalloc((void **)&d_Y_voov, nV*nO*nO*nV * sizeof(double));
+
+          for (int i=0 ; i<nV ; ++i) {
+            cudaStreamCreate(&(stream[i]));
+          }
+          alpha = 2.0;
+          beta = -1.0;
+          for (int v=0 ; v<nO ; ++v) {
+            for (int g=0 ; g<nV ; ++g) {
+              cublasSetStream(handle, stream[g]);
+              A = &(d_t2[nO*(v+nO*nV*g)]); lda = nO*nO;
+              B = &(d_t2[nO*(v+nO*g)]); ldb = nO*nO*nV;
+              C = &(d_Y_voov[nV*nO*(v+nO*g)]); ldc = nV;
+              cublasDgeam(handle, CUBLAS_OP_T, CUBLAS_OP_T, nV, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
+            }
+          }
+          for (int i=0 ; i<nV ; ++i) {
+            cudaStreamDestroy(stream[i]);
+          }
+          cublasSetStream(handle, NULL);
+
+          double* d_Z_ovov;
+          cudaMalloc((void **)&d_Z_ovov, nO*nV*nO*nV * sizeof(double));
+
+          alpha = 1.0;
+          beta  = 0.0;
+          m=nO*nV;  n=nO*nV;  k=nV*nO;
+          A=d_X_ovvo;  lda=nO*nV;
+          B=d_Y_voov;  ldb=nV*nO;
+          C=d_Z_ovov;  ldc=nO*nV;
+          cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+          cudaFree(d_X_ovvo);
+          cudaFree(d_Y_voov);
+
+          for (int i=0 ; i<nV ; ++i) {
+            cudaStreamCreate(&(stream[i]));
+          }
+          alpha = 1.0;
+          beta =  1.0;
+          for (int b=0 ; b<nV ; ++b) {
+            for (int g=0 ; g<nV ; ++g) {
+              cublasSetStream(handle, stream[g]);
+              A = &(d_r2[nO*nO*(b+nV*g)]); lda = nO;
+              B = &(d_Z_ovov[nO*(b+nV*nO*g)]); ldb = nO*nV;
+              C = &(d_r2[nO*nO*(b+nV*g)]); ldc = nO;
+              cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
+            }
+            for (int g=0 ; g<nV ; ++g) {
+              cublasSetStream(handle, stream[g]);
+              A = &(d_r2[nO*nO*(b+nV*g)]); lda = nO;
+              B = &(d_Z_ovov[nO*(g+nV*nO*b)]); ldb = nO*nV;
+              C = &(d_r2[nO*nO*(b+nV*g)]); ldc = nO;
+              cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
+            }
+          }
+          for (int i=0 ; i<nV ; ++i) {
+            cudaStreamDestroy(stream[i]);
+          }
+          cublasSetStream(handle, NULL);
+          cudaFree(d_Z_ovov);
+
+        }
+
+
+      } // end sections
+
 
 
       lda = cholesky_mo_num * nV;

devel/ccsd_gpu/gpu_module.f90

@@ -27,7 +27,7 @@ module gpu_module
     end function
 
     subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, gpu_data, t1, t2, tau,&
-          H_vv, g_occ, J1, K1, r2) bind(C)
+          H_vv, g_occ, K1, r2) bind(C)
         import c_int, c_double, c_ptr
         integer(c_int), intent(in), value :: nO, nV, cholesky_mo_num
         type(c_ptr), value    :: gpu_data
@@ -36,7 +36,6 @@ module gpu_module
         real(c_double), intent(in)  :: tau(nO,nO,nV,nV)
         real(c_double), intent(in)  :: H_vv(nV,nV)
         real(c_double), intent(in)  :: g_occ(nO,nO)
-        real(c_double)              :: J1(nO,nV,nV,nO)
         real(c_double)              :: K1(nO,nV,nO,nV)
         real(c_double), intent(out) :: r2(nO,nO,nV,nV)
     end subroutine