g_vir on GPU

devel/ccsd_gpu/ccsd_space_orb_sub_chol.irp.f

@@ -456,159 +456,29 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
   ! internal
   integer                       :: u,v,i,j,beta,gam,a,b
   double precision              :: max_r2_local
-
+  double precision, allocatable :: Y_oovv(:,:,:,:)
-  call set_multiple_levels_omp(.False.)
-
-  !$omp parallel &
-  !$omp shared(nO,nV,r2,cc_space_v_oovv) &
-  !$omp private(u,v,gam,beta) &
-  !$omp default(none)
-  !$omp do
-  do gam = 1, nV
-    do beta = 1, nV
-      do v = 1, nO
-        do u = 1, nO
-         r2(u,v,beta,gam) = cc_space_v_oovv(u,v,beta,gam)
-        enddo
-      enddo
-    enddo
-  enddo
-  !$omp end do
-  !$omp end parallel
-
-  double precision, allocatable :: A1(:,:,:,:)
-  allocate(A1(nO,nO,nO,nO))
-  call compute_A1_chol(nO,nV,t1,t2,tau,A1)
-  call dgemm('N','N',nO*nO,nV*nV,nO*nO, &
-             1d0, A1, size(A1,1) * size(A1,2), &
-                  tau, size(tau,1) * size(tau,2), &
-             1d0, r2, size(r2,1) * size(r2,2))
-
-  deallocate(A1)
 
   integer :: block_size, iblock, k
   block_size = 16
- double precision, dimension(:,:,:), allocatable :: B1, tmp_cc, tmpB1
+  call set_multiple_levels_omp(.False.)
- double precision, dimension(:,:), allocatable :: tmp_cc2
 
-  call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,t1,tau,cc_space_v_vo_chol, &
+  call compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num,t1,t2,tau, &
-         cc_space_v_vv_chol, r2)
+      cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
+      cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
+      cc_space_f_vo, H_vv, r2)
 
-! allocate(tmp_cc(cholesky_mo_num,nV,nV))
+!  call compute_g_vir_chol_gpu(nO,nV,cholesky_mo_num,t1,t2,t2, &
-! call gemm0(nO, nV, cholesky_mo_num, cc_space_v_vo_chol, t1, tmp_cc)
+!      cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
-!
+!      cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
-!!  call dgemm('N','N', cholesky_mo_num*nV, nV, nO, 1.d0, &
+!      cc_space_f_vo, H_vv, r2)
-!!      cc_space_v_vo_chol, cholesky_mo_num*nV, t1, nO, 0.d0, tmp_cc, cholesky_mo_num*nV)
-!
-! call set_multiple_levels_omp(.False.)
-!
-! !$OMP PARALLEL PRIVATE(gam, iblock, B1, tmpB1, tmp_cc2, beta, b, a)
-! allocate(B1(nV,nV,block_size), tmpB1(nV,block_size,nV), tmp_cc2(cholesky_mo_num,nV))
-! !$OMP DO
-! do gam = 1, nV
-!!
-!   do a=1,nV
-!     do k=1,cholesky_mo_num
-!       tmp_cc2(k,a) = cc_space_v_vv_chol(k,a,gam) - tmp_cc(k,a,gam)
-!     enddo
-!   enddo
-!
-!   do iblock = 1, nV, block_size
-!
-!        call gemm1(iblock-1, nV, cholesky_mo_num, tmp_cc, cc_space_v_vv_chol(1,1,gam), tmpB1)
-!
-!!       call dgemm('T', 'N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, &
-!!               -1.d0, tmp_cc(1,1,iblock), cholesky_mo_num, &
-!!               cc_space_v_vv_chol(1,1,gam), cholesky_mo_num, &
-!!               0.d0, tmpB1, nV*block_size)
-!
-!        call gemm2(iblock-1, nV, cholesky_mo_num, tmp_cc2, cc_space_v_vv_chol, tmpB1)
-!
-!!       call dgemm('T','N', nV*min(block_size, nV-iblock+1), nV, cholesky_mo_num, 1.d0, &
-!!         cc_space_v_vv_chol(1,1,iblock), cholesky_mo_num, &
-!!         tmp_cc2, cholesky_mo_num, &
-!!         1.d0, tmpB1, nV*block_size)
-!
-!       do beta = iblock, min(nV, iblock+block_size-1)
-!         do b = 1, nV
-!           do a = 1, nV
-!             B1(a,b,beta-iblock+1) = tmpB1(a,beta-iblock+1,b)
-!           enddo
-!         enddo
-!       enddo
-!
-!        call gemm3(iblock-1, nO, nV, gam-1, tau, B1, r2)
-!
-!!       call dgemm('N','N',nO*nO,min(block_size, nV-iblock+1),nV*nV, &
-!!             1d0, tau, nO*nO, &
-!!                  B1 , nV*nV, &
-!!             1d0, r2(1,1,iblock,gam),  nO*nO)
-!     enddo
-!
-! enddo
-! !$OMP ENDDO
-!
-! deallocate(B1, tmpB1, tmp_cc2)
-! !$OMP END PARALLEL
-!
-! deallocate(tmp_cc)
 
 
-  double precision, allocatable :: X_oovv(:,:,:,:)
+!---
-  allocate(X_oovv(nO,nO,nV,nV))
-  !$omp parallel &
-  !$omp shared(nO,nV,t2,X_oovv) &
-  !$omp private(u,v,gam,a) &
-  !$omp default(none)
-  !$omp do
-  do a = 1, nV
-    do gam = 1, nV
-      do v = 1, nO
-        do u = 1, nO
-          X_oovv(u,v,gam,a) = t2(u,v,gam,a)
-        enddo
-      enddo
-    enddo
-  enddo
-  !$omp end do
-  !$omp end parallel
-
-  double precision, allocatable :: g_vir(:,:)
-  allocate(g_vir(nV,nV))
-  call compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
-
-  double precision, allocatable :: Y_oovv(:,:,:,:)
-  allocate(Y_oovv(nO,nO,nV,nV))
-
-  call dgemm('N','N',nO*nO*nV,nV,nV, &
-             1d0, X_oovv, size(X_oovv,1) * size(X_oovv,2) * size(X_oovv,3), &
-                  g_vir, size(g_vir,1), &
-             0d0, Y_oovv, size(Y_oovv,1) * size(Y_oovv,2) * size(Y_oovv,3))
-  deallocate(g_vir)
-  deallocate(X_oovv)
-
-  !$omp parallel &
-  !$omp shared(nO,nV,r2,Y_oovv) &
-  !$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) + Y_oovv(u,v,beta,gam) + Y_oovv(v,u,gam,beta)
-        enddo
-      enddo
-    enddo
-  enddo
-  !$omp end do
-  !$omp end parallel
-  deallocate(Y_oovv)
-
   double precision, allocatable :: g_occ(:,:)
   allocate(g_occ(nO,nO))
   call compute_g_occ_chol(nO,nV,t1,t2,H_oo,g_occ)
 
+  double precision, allocatable :: X_oovv(:,:,:,:)
   allocate(X_oovv(nO,nO,nV,nV))
   call dgemm('N','N',nO,nO*nV*nV,nO, &
              1d0, g_occ , size(g_occ,1), &
@@ -1021,92 +891,6 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2)
 
 end
 
-! A1
-
-subroutine compute_A1_chol(nO,nV,t1,t2,tau,A1)
-
-  implicit none
-
-  integer, intent(in)           :: nO,nV
-  double precision, intent(in)  :: t1(nO, nV)
-  double precision, intent(in)  :: t2(nO, nO, nV, nV)
-  double precision, intent(in)  :: tau(nO, nO, nV, nV)
-  double precision, intent(out) :: A1(nO, nO, nO, nO)
-
-  integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta
-
-  double precision, allocatable :: X_vooo(:,:,:,:), Y_oooo(:,:,:,:)
-  allocate(X_vooo(nV,nO,nO,nO), Y_oooo(nO,nO,nO,nO))
-
-  ! A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j)
-  !$omp parallel &
-  !$omp shared(nO,nV,A1,cc_space_v_oooo,cc_space_v_ovoo,X_vooo) &
-  !$omp private(u,v,i,j) &
-  !$omp default(none)
-  !$omp do collapse(2)
-  do j = 1, nO
-    do i = 1, nO
-      do v = 1, nO
-        do u = 1, nO
-          A1(u,v,i,j) = cc_space_v_oooo(u,v,i,j)
-        enddo
-      enddo
-    enddo
-  enddo
-  !$omp end do nowait
-
-  ! A1(u,v,i,j) += cc_space_v_ovoo(u,a,i,j) * t1(v,a) &
-
-  !$omp do collapse(2)
-  do j = 1, nO
-    do i = 1, nO
-      do u = 1, nO
-        do a = 1, nV
-          X_vooo(a,u,i,j) = cc_space_v_ovoo(u,a,i,j)
-        enddo
-      enddo
-    enddo
-  enddo
-  !$omp end do
-  !$omp end parallel
-
-  call dgemm('N','N', nO, nO*nO*nO, nV, &
-             1d0, t1    , size(t1,1), &
-                  X_vooo, size(X_vooo,1), &
-             0d0, Y_oooo, size(Y_oooo,1))
-
-  !$omp parallel &
-  !$omp shared(nO,nV,A1,Y_oooo) &
-  !$omp private(u,v,i,j) &
-  !$omp default(none)
-  !$omp do collapse(2)
-  do j = 1, nO
-    do i = 1, nO
-      do v = 1, nO
-        do u = 1, nO
-          A1(u,v,i,j) = A1(u,v,i,j) + Y_oooo(v,u,i,j)
-        enddo
-      enddo
-    enddo
-  enddo
-  !$omp end do
-  !$omp end parallel
-
-  deallocate(X_vooo,Y_oooo)
-
-  ! A1(u,v,i,j) += cc_space_v_vooo(a,v,i,j) * t1(u,a)
-  call dgemm('N','N', nO, nO*nO*nO, nV, &
-             1d0, t1      , size(t1,1), &
-                  cc_space_v_vooo, size(cc_space_v_vooo,1), &
-             1d0, A1      , size(A1,1))
-
-  ! A1(u,v,i,j) += cc_space_v_vvoo(a,b,i,j) * tau(u,v,a,b)
-  call dgemm('N','N', nO*nO, nO*nO, nV*nV, &
-             1d0, tau     , size(tau,1) * size(tau,2), &
-                  cc_space_v_vvoo, size(cc_space_v_vvoo,1) * size(cc_space_v_vvoo,2), &
-             1d0, A1      , size(A1,1) * size(A1,2))
-
-end
 
 ! g_occ
 
@@ -1156,7 +940,7 @@ end
 ! g_vir
 
 subroutine compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
-
+  use gpu_module
   implicit none
 
   integer, intent(in)           :: nO,nV
@@ -1166,44 +950,44 @@ subroutine compute_g_vir_chol(nO,nV,t1,t2,H_vv,g_vir)
 
   integer :: a,tmp_a,b,k,l,c,d,tmp_c,tmp_d,i,j,u,v, beta, gam
 
-  call dgemm('N','N',nV,nV,nO, &
+!  do beta = 1, nV
-             -1d0, cc_space_f_vo , size(cc_space_f_vo,1), &
+!    do a = 1, nV
-                   t1   , size(t1,1), &
+!      g_vir(a,beta) = H_vv(a,beta)
-              0d0, g_vir, size(g_vir,1))
+!    enddo
+!  enddo
+
+!  call dgemm('N','N',nV,nV,nO, &
+!             -1d0, cc_space_f_vo , size(cc_space_f_vo,1), &
+!                   t1   , size(t1,1), &
+!              1d0, g_vir, size(g_vir,1))
 
   double precision, allocatable :: tmp_k(:), tmp_vo(:,:,:), tmp_vo2(:,:,:)
-  allocate(tmp_k(cholesky_mo_num))
+!  allocate(tmp_k(cholesky_mo_num))
-  call dgemm('N','N', cholesky_mo_num, 1, nO*nV, 1.d0, &
+!  call dgemm('N','N', cholesky_mo_num, 1, nO*nV, 1.d0, &
-    cc_space_v_ov_chol, cholesky_mo_num, t1, nO*nV, 0.d0, tmp_k, cholesky_mo_num)
+!    cc_space_v_ov_chol, cholesky_mo_num, t1, nO*nV, 0.d0, tmp_k, cholesky_mo_num)
+!
+!  call dgemm('T','N', nV*nV, 1, cholesky_mo_num, 2.d0, &
+!    cc_space_v_vv_chol, cholesky_mo_num, tmp_k, cholesky_mo_num, 1.d0, &
+!    g_vir, nV*nV)
+!  deallocate(tmp_k)
 
-  call dgemm('T','N', nV*nV, 1, cholesky_mo_num, 2.d0, &
+!  allocate(tmp_vo(cholesky_mo_num,nV,nO))
-    cc_space_v_vv_chol, cholesky_mo_num, tmp_k, cholesky_mo_num, 1.d0, &
+!  call dgemm('N','T',cholesky_mo_num*nV, nO, nV, 1.d0, &
-    g_vir, nV*nV)
+!    cc_space_v_vv_chol, cholesky_mo_num*nV, t1, nO, 0.d0, tmp_vo, cholesky_mo_num*nV)
-  deallocate(tmp_k)
+!
-
+!  allocate(tmp_vo2(cholesky_mo_num,nO,nV))
-  allocate(tmp_vo(cholesky_mo_num,nV,nO))
+!  do beta=1,nV
-  call dgemm('N','T',cholesky_mo_num*nV, nO, nV, 1.d0, &
+!    do i=1,nO
-    cc_space_v_vv_chol, cholesky_mo_num*nV, t1, nO, 0.d0, tmp_vo, cholesky_mo_num*nV)
+!      do k=1,cholesky_mo_num
-
+!        tmp_vo2(k,i,beta) = -tmp_vo(k,beta,i)
-  allocate(tmp_vo2(cholesky_mo_num,nO,nV))
+!      enddo
-  do beta=1,nV
+!    enddo
-    do i=1,nO
+!  enddo
-      do k=1,cholesky_mo_num
+!  deallocate(tmp_vo)
-        tmp_vo2(k,i,beta) = -tmp_vo(k,beta,i)
+!
-      enddo
+!  call dgemm('T','N', nV, nV, nO*cholesky_mo_num, 1.d0, &
-    enddo
+!     cc_space_v_ov_chol, cholesky_mo_num*nO, &
-  enddo
+!     tmp_vo2, cholesky_mo_num*nO, 1.d0, g_vir, nV)
-  deallocate(tmp_vo)
-
-  do beta = 1, nV
-    do a = 1, nV
-      g_vir(a,beta) = g_vir(a,beta) + H_vv(a,beta)
-    enddo
-  enddo
-
-  call dgemm('T','N', nV, nV, nO*cholesky_mo_num, 1.d0, &
-     cc_space_v_ov_chol, cholesky_mo_num*nO, &
-     tmp_vo2, cholesky_mo_num*nO, 1.d0, g_vir, nV)
 
 end
 

devel/ccsd_gpu/gpu.c

@@ -1,9 +1,10 @@
 #include <stdio.h>
 #include <stdlib.h>
+#include <string.h>
+#include <omp.h>
 #include <cublas_v2.h>
 #include <cuda_runtime.h>
 
-
 #define BLOCK_SIZE 16
 
 void dgemm_(char*, char*, int*, int*, int*, double*, double*, int*, double*, int*,
@@ -11,48 +12,299 @@ void dgemm_(char*, char*, int*, int*, int*, double*, double*, int*, double*, int
 
 
 
+
+void gpu_dgemm(char transa, char transb, int m, int n, int k, double alpha,
+                  double* A, int lda, double* B, int ldb, double beta, double* C, int ldc)
+{
+    cublasHandle_t handle;
+    cublasCreate(&handle);
+
+    double * d_A;
+    double * d_B;
+    double * d_C;
+    cublasOperation_t ta, tb;
+
+    if (transa == 'N') {
+      cudaMalloc((void**)&d_A, lda*k*sizeof(double));
+      cublasSetMatrix(m, k, sizeof(double), A, lda, d_A, lda);
+      ta = CUBLAS_OP_N;
+    } else {
+      cudaMalloc((void**)&d_A, lda*m*sizeof(double));
+      cublasSetMatrix(k, m, sizeof(double), A, lda, d_A, lda);
+      ta = CUBLAS_OP_T;
+    }
+
+    if (transb == 'N') {
+      cudaMalloc((void**)&d_B, ldb*n*sizeof(double));
+      cublasSetMatrix(k, n, sizeof(double), B, ldb, d_B, ldb);
+      tb = CUBLAS_OP_N;
+    } else {
+      cudaMalloc((void**)&d_B, ldb*k*sizeof(double));
+      cublasSetMatrix(n, k, sizeof(double), B, ldb, d_B, ldb);
+      tb = CUBLAS_OP_T;
+    }
+
+    cudaMalloc((void**)&d_C, ldc*n*sizeof(double));
+    if (beta != 0.) {
+      cublasSetMatrix(m, n, sizeof(double), C, ldc, d_C, ldc);
+    }
+
+    cublasDgemm(handle, ta, tb, m, n, k, &alpha, d_A, lda, d_B, ldb, &beta, d_C, ldc);
+
+    cublasGetMatrix(m, n,  sizeof(double), d_C, ldc, C, ldc);
+
+    cudaFree(d_A);
+    cudaFree(d_B);
+    cudaFree(d_C);
+    cublasDestroy(handle);
+}
+
 void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo_num,
                 double* t1,
+                double* t2,
                 double* tau,
+                double* cc_space_v_ov_chol,
                 double* cc_space_v_vo_chol,
                 double* cc_space_v_vv_chol,
+                double* cc_space_v_oooo,
+                double* cc_space_v_vooo,
+                double* cc_space_v_oovv,
+                double* cc_space_v_vvoo,
+                double* cc_space_f_vo,
+                double* H_vv,
                 double* r2)
 {
+
+    int ngpus;
+    cudaGetDeviceCount(&ngpus);
+    #pragma omp parallel num_threads(ngpus)
+    {
       int m,n,k, lda, ldb, ldc;
       double alpha, beta;
       double* A;
       double* B;
       double* C;
 
+      int ithread = omp_get_thread_num();
+      int igpu = ithread ;
+
+      cudaSetDevice(igpu);
       cublasHandle_t handle;
+
       cublasCreate(&handle);
 
       double* d_tau;
+      double* d_r2;
+      double* d_cc_space_v_vv_chol;
+      double* d_cc_space_v_vo_chol;
+      double* d_cc_space_v_ov_chol;
+      double* d_t1;
+      double* d_t2;
+      double* d_tmp_cc;
+
       lda = nO * nO;
       cudaMalloc((void **)&d_tau, lda * nV * nV * sizeof(double));
       cublasSetMatrix(nO*nO, nV*nV, sizeof(double), tau, lda, d_tau, lda);
 
-    double* d_r2;
       lda = nO * nO;
       cudaMalloc((void **)&d_r2, lda * nV * nV * sizeof(double));
+      memset(r2, 0, nO*nO*nV*nV*sizeof(double));
       cublasSetMatrix(nO*nO, nV*nV, sizeof(double), r2, lda, d_r2, lda);
 
-    double* d_cc_space_v_vv_chol;
       lda = cholesky_mo_num * nV;
       cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(double));
       cublasSetMatrix(cholesky_mo_num*nV, nV, sizeof(double), cc_space_v_vv_chol, lda, d_cc_space_v_vv_chol, lda);
 
-    double* d_cc_space_v_vo_chol;
+      lda = cholesky_mo_num * nO;
+      cudaMalloc((void **)&d_cc_space_v_ov_chol, lda * nV * sizeof(double));
+      cublasSetMatrix(cholesky_mo_num*nO, nV, sizeof(double), cc_space_v_ov_chol, lda, d_cc_space_v_ov_chol, lda);
+
       lda = cholesky_mo_num * nV;
       cudaMalloc((void **)&d_cc_space_v_vo_chol, lda * nO * sizeof(double));
       cublasSetMatrix(cholesky_mo_num*nV, nO, sizeof(double), cc_space_v_vo_chol, lda, d_cc_space_v_vo_chol, lda);
 
-    double* d_t1;
       lda = nO;
       cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
       cublasSetMatrix(nO, nV, sizeof(double), t1, lda, d_t1, lda);
 
-    double* d_tmp_cc;
+      lda = nO*nO;
+      cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
+      cublasSetMatrix(nO*nO, nV*nV, sizeof(double), t2, lda, d_t2, lda);
+
+      #pragma omp sections
+      {
+
+        #pragma omp section
+        {
+           double* d_cc_space_v_vooo;
+           cudaMalloc((void**)&d_cc_space_v_vooo, nV*nO*nO*nO*sizeof(double));
+           cublasSetMatrix(nV*nO, nO*nO, sizeof(double), cc_space_v_vooo, nV*nO, d_cc_space_v_vooo, nV*nO);
+
+           double* d_Y_oooo;
+           cudaMalloc((void**)&d_Y_oooo, nO*nO*nO*nO*sizeof(double));
+
+           alpha = 1.0;
+           beta =  0.0;
+           m=nO ; n=nO*nO*nO; k=nV;
+           A = d_t1 ; lda = nO;
+           B = d_cc_space_v_vooo ; ldb = nV;
+           C = d_Y_oooo; ldc = nO;
+           cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+           cudaFree(d_cc_space_v_vooo);
+
+           double* d_A1;
+           cudaMalloc((void**)&d_A1, nO*nO*nO*nO*sizeof(double));
+
+           double* d_cc_space_v_oooo;
+           cudaMalloc((void**)&d_cc_space_v_oooo, nO*nO*nO*nO*sizeof(double));
+           cublasSetMatrix(nO*nO, nO*nO, sizeof(double), cc_space_v_oooo, nO*nO, d_cc_space_v_oooo, nO*nO);
+
+           alpha = 1.0;
+           beta =  1.0;
+           A = d_cc_space_v_oooo; lda = nO*nO;
+           B = d_Y_oooo; ldb = nO*nO;
+           C = d_A1; ldc = nO*nO;
+           cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nO, nO*nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
+           for (int j=0 ; j<nO ; ++j) {
+             for (int i=0 ; i<nO ; ++i) {
+                alpha = 1.0;
+                beta =  1.0;
+                A = &(d_A1[nO*nO*(i+nO*j)]); lda = nO;
+                B = &(d_Y_oooo[nO*nO*(j+nO*i)]); ldb = nO;
+                C = &(d_A1[nO*nO*(i+nO*j)]); ldc = nO;
+                cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
+
+             }
+           }
+           cudaFree(d_Y_oooo);
+
+           double* d_cc_space_v_vvoo;
+           cudaMalloc((void**)&d_cc_space_v_vvoo, nV*nV*nO*nO*sizeof(double));
+           cublasSetMatrix(nV*nV, nO*nO, sizeof(double), cc_space_v_vvoo, nV*nV, d_cc_space_v_vvoo, nV*nV);
+
+           alpha = 1.0;
+           beta =  1.0;
+           m=nO*nO ; n=nO*nO; k=nV*nV;
+           A = d_tau ; lda = nO*nO;
+           B = d_cc_space_v_vvoo ; ldb = nV*nV;
+           C = d_A1; ldc = nO*nO;
+           cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+           cudaFree(d_cc_space_v_vvoo);
+
+           alpha = 1.0;
+           beta =  0.0;
+           m=nO*nO ; n=nV*nV; k=nO*nO;
+           A = d_A1  ; lda = nO*nO;
+           B = d_tau ; ldb = nO*nO;
+           C = d_r2; ldc = nO*nO;
+           cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+           cudaFree(d_A1);
+        }
+
+        // g_vir
+        #pragma omp section
+        {
+           double* d_g_vir;
+           cudaMalloc((void**)&d_g_vir, nV*nV*sizeof(double));
+           cublasSetMatrix(nV, nV, sizeof(double), H_vv, nV, d_g_vir, nV);
+
+           double* d_cc_space_f_vo;
+           cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(double));
+           cublasSetMatrix(nV, nO, sizeof(double), cc_space_f_vo, nV, d_cc_space_f_vo, nV);
+
+           alpha = -1.0;
+           beta =  1.0;
+           m=nV ; n=nV; k=nO;
+           A = d_cc_space_f_vo  ; lda = nV;
+           B = d_t1 ; ldb = nO;
+           C = d_g_vir; ldc = nV;
+           cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+           cudaFree(d_cc_space_f_vo);
+
+           double* d_tmp_k;
+           cudaMalloc((void**)&d_tmp_k, cholesky_mo_num*sizeof(double));
+           alpha = 1.0;
+           beta =  0.0;
+           m=cholesky_mo_num ; n=1; k=nO*nV;
+           A = d_cc_space_v_ov_chol; lda = cholesky_mo_num;
+           B = d_t1 ; ldb = nO*nV;
+           C = d_tmp_k; ldc = cholesky_mo_num;
+           cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+
+           alpha = 2.0;
+           beta =  1.0;
+           m=nV*nV; n=1; k=cholesky_mo_num;
+           A = d_cc_space_v_vv_chol; lda = cholesky_mo_num;
+           B = d_tmp_k ; ldb = cholesky_mo_num;
+           C = d_g_vir; ldc = nV*nV;
+           cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+           cudaFree(d_tmp_k);
+
+           double* d_tmp_vo;
+           cudaMalloc((void**)&d_tmp_vo, cholesky_mo_num*nV*nO*sizeof(double));
+           alpha = 1.0;
+           beta =  0.0;
+           m=cholesky_mo_num*nV ; n=nO; k=nV;
+           A = d_cc_space_v_vv_chol; lda = cholesky_mo_num*nV;
+           B = d_t1 ; ldb = nO;
+           C = d_tmp_vo; ldc = cholesky_mo_num*nV;
+           cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+
+           double* d_tmp_vo2;
+           cudaMalloc((void**)&d_tmp_vo2, cholesky_mo_num*nV*nO*sizeof(double));
+           for (int i=0 ; i<nO ; ++i) {
+             alpha = -1.0;
+             beta =  0.0;
+             A = &(d_tmp_vo[cholesky_mo_num*nV*i]); lda = cholesky_mo_num;
+             B = &(d_tmp_vo[cholesky_mo_num*nV*i]); ldb = cholesky_mo_num;
+             C = &(d_tmp_vo2[cholesky_mo_num*i]); ldc = cholesky_mo_num*nO;
+             cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, cholesky_mo_num, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
+           }
+           cudaFree(d_tmp_vo);
+
+           alpha = 1.0;
+           beta =  1.0;
+           m=nV ; n=nV; k=nO*cholesky_mo_num;
+           A = d_cc_space_v_ov_chol; lda = cholesky_mo_num*nO;
+           B = d_tmp_vo2 ; ldb = cholesky_mo_num*nO;
+           C = d_g_vir; ldc = nV;
+           cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+           cudaFree(d_tmp_vo2);
+
+           double* d_Y_oovv;
+           cudaMalloc((void**)&d_Y_oovv, nO*nO*nV*nV*sizeof(double));
+           alpha = 1.0;
+           beta =  0.0;
+           m=nO*nO*nV ; n=nV; k=nV;
+           A = d_t2; lda = nO*nO*nV;
+           B = d_g_vir; ldb = nV;
+           C = d_Y_oovv; ldc = nO*nO*nV;
+           cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+           cudaFree(d_g_vir);
+
+           alpha = 1.0;
+           beta =  1.0;
+           A = d_r2; lda = nO*nO;
+           B = d_Y_oovv; ldb = nO*nO;
+           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);
+           for (int j=0 ; j<nV ; ++j) {
+             for (int i=0 ; i<nV ; ++i) {
+                alpha = 1.0;
+                beta =  1.0;
+                A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
+                B = &(d_Y_oovv[nO*nO*(j+nV*i)]); ldb = nO;
+                C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
+                cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
+
+             }
+           }
+           cudaFree(d_Y_oovv);
+        }
+
+      }
+
+
       lda = cholesky_mo_num * nV;
       cudaMalloc((void **)&d_tmp_cc, lda * nV * sizeof(double));
 
@@ -61,8 +313,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
       A = d_cc_space_v_vo_chol; B = d_t1; C = d_tmp_cc;
       cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, m, B, k, &beta, C, m);
 
-    #pragma omp parallel
-    {
       double* d_tmp_cc2;
       cudaMalloc((void **)&d_tmp_cc2, cholesky_mo_num*nV*sizeof(double));
 
@@ -118,7 +368,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
 
              alpha=1.0; beta=1.0;
              m=nO*nO;  n=mbs;  k=nV*nV;
-
              A=d_tau; lda=nO*nO;
              B=d_B1 ; ldb=nV*nV;
              C=&(d_r2[nO*nO*(iblock + nV*gam)]); ldc=nO*nO;
@@ -126,42 +375,197 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
 
          }
       }
-    }
+      cudaFree(d_tmpB1);
-    lda=nO*nO;
+      cudaFree(d_B1);
-    cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, lda, r2, lda);
+      cudaFree(d_tmp_cc2);
 
       cudaFree(d_cc_space_v_vo_chol);
       cudaFree(d_cc_space_v_vv_chol);
       cudaFree(d_tau);
       cudaFree(d_t1);
       cudaFree(d_tmp_cc);
+      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);
+      #pragma omp critical
+      {
+         for (size_t i=0 ; i<nO*nO*nV*nV ; ++i) {
+           r2[i] += r2_tmp[i];
+         }
+      }
+      free(r2_tmp);
+
       cudaFree(d_r2);
       cublasDestroy(handle);
+  }
 
+  for (size_t i=0 ; i<nO*nO*nV*nV ; ++i)
+  {
+           r2[i] += cc_space_v_oovv[i];
+  }
 }
 
 
-/*
 
+void compute_g_vir_chol_gpu(const int nO, const int nV, const int cholesky_mo_num,
+                double* t1,
+                double* t2,
+                double* tau,
+                double* cc_space_v_ov_chol,
+                double* cc_space_v_vo_chol,
+                double* cc_space_v_vv_chol,
+                double* cc_space_v_oooo,
+                double* cc_space_v_vooo,
+                double* cc_space_v_oovv,
+                double* cc_space_v_vvoo,
+                double* cc_space_f_vo,
+                double* H_vv,
+                double* r2)
+{
+      int m,n,k, lda, ldb, ldc;
+      double alpha, beta;
+      double* A;
+      double* B;
+      double* C;
+
+      int ithread = omp_get_thread_num();
+      int igpu = ithread ;
+
+      cudaSetDevice(igpu);
       cublasHandle_t handle;
+
       cublasCreate(&handle);
 
-    double *d_A, *d_B, *d_C;
+      double* d_tau;
-    cudaMalloc((void **)&d_A, m * k * sizeof(double));
+      double* d_r2;
-    cudaMalloc((void **)&d_B, k * n * sizeof(double));
+      double* d_cc_space_v_vv_chol;
-    cudaMalloc((void **)&d_C, m * n * sizeof(double));
+      double* d_cc_space_v_vo_chol;
+      double* d_cc_space_v_ov_chol;
+      double* d_t1;
+      double* d_t2;
+      double* d_tmp_cc;
 
-    cublasSetMatrix(m, k, sizeof(double), A, m, d_A, m);
-    cublasSetMatrix(k, n, sizeof(double), B, k, d_B, k);
-    cublasSetMatrix(m, n, sizeof(double), C, m, d_C, m);
 
-    cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, d_A, m, d_B, k, &beta, d_C, m);
 
-    cublasGetMatrix(m, n, sizeof(double), d_C, m, C, m);
+      lda = nO * nO;
+      cudaMalloc((void **)&d_r2, lda * nV * nV * sizeof(double));
+      cublasSetMatrix(nO*nO, nV*nV, sizeof(double), r2, lda, d_r2, lda);
+
+      lda = nO*nO;
+      cudaMalloc((void **)&d_t2, nO*nO*nV*nV * sizeof(double));
+      cublasSetMatrix(nO*nO, nV*nV, sizeof(double), t2, lda, d_t2, lda);
+      lda = nO;
+      cudaMalloc((void **)&d_t1, nO * nV * sizeof(double));
+      cublasSetMatrix(nO, nV, sizeof(double), t1, lda, d_t1, lda);
+      lda = cholesky_mo_num * nV;
+      cudaMalloc((void **)&d_cc_space_v_vv_chol, lda * nV * sizeof(double));
+      cublasSetMatrix(cholesky_mo_num*nV, nV, sizeof(double), cc_space_v_vv_chol, lda, d_cc_space_v_vv_chol, lda);
+
+      lda = cholesky_mo_num * nO;
+      cudaMalloc((void **)&d_cc_space_v_ov_chol, lda * nV * sizeof(double));
+      cublasSetMatrix(cholesky_mo_num*nO, nV, sizeof(double), cc_space_v_ov_chol, lda, d_cc_space_v_ov_chol, lda);
+
+ // ---
+           double* d_g_vir;
+           cudaMalloc((void**)&d_g_vir, nV*nV*sizeof(double));
+           cublasSetMatrix(nV, nV, sizeof(double), H_vv, nV, d_g_vir, nV);
+
+           double* d_cc_space_f_vo;
+           cudaMalloc((void**)&d_cc_space_f_vo, nV*nO*sizeof(double));
+           cublasSetMatrix(nV, nO, sizeof(double), cc_space_f_vo, nV, d_cc_space_f_vo, nV);
+
+           alpha = -1.0;
+           beta =  1.0;
+           m=nV ; n=nV; k=nO;
+           A = d_cc_space_f_vo  ; lda = nV;
+           B = d_t1 ; ldb = nO;
+           C = d_g_vir; ldc = nV;
+           cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+           cudaFree(d_cc_space_f_vo);
+
+           double* d_tmp_k;
+           cudaMalloc((void**)&d_tmp_k, cholesky_mo_num*sizeof(double));
+           alpha = 1.0;
+           beta =  0.0;
+           m=cholesky_mo_num ; n=1; k=nO*nV;
+           A = d_cc_space_v_ov_chol; lda = cholesky_mo_num;
+           B = d_t1 ; ldb = nO*nV;
+           C = d_tmp_k; ldc = cholesky_mo_num;
+           cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+
+           alpha = 2.0;
+           beta =  1.0;
+           m=nV*nV; n=1; k=cholesky_mo_num;
+           A = d_cc_space_v_vv_chol; lda = cholesky_mo_num;
+           B = d_tmp_k ; ldb = cholesky_mo_num;
+           C = d_g_vir; ldc = nV*nV;
+           cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+           cudaFree(d_tmp_k);
+
+
+           double* d_tmp_vo;
+           cudaMalloc((void**)&d_tmp_vo, cholesky_mo_num*nV*nO*sizeof(double));
+           alpha = 1.0;
+           beta =  0.0;
+           m=cholesky_mo_num*nV ; n=nO; k=nV;
+           A = d_cc_space_v_vv_chol; lda = cholesky_mo_num*nV;
+           B = d_t1 ; ldb = nO;
+           C = d_tmp_vo; ldc = cholesky_mo_num*nV;
+           cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+
+           double* d_tmp_vo2;
+           cudaMalloc((void**)&d_tmp_vo2, cholesky_mo_num*nV*nO*sizeof(double));
+           for (int i=0 ; i<nO ; ++i) {
+             alpha = -1.0;
+             beta =  0.0;
+             A = &(d_tmp_vo[cholesky_mo_num*nV*i]); lda = cholesky_mo_num;
+             B = &(d_tmp_vo[cholesky_mo_num*nV*i]); ldb = cholesky_mo_num;
+             C = &(d_tmp_vo2[cholesky_mo_num*i]); ldc = cholesky_mo_num*nO;
+             cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, cholesky_mo_num, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
+           }
+           cudaFree(d_tmp_vo);
+
+           alpha = 1.0;
+           beta =  1.0;
+           m=nV ; n=nV; k=nO*cholesky_mo_num;
+           A = d_cc_space_v_ov_chol; lda = cholesky_mo_num*nO;
+           B = d_tmp_vo2 ; ldb = cholesky_mo_num*nO;
+           C = d_g_vir; ldc = nV;
+           cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+           cudaFree(d_tmp_vo2);
+
+           double* d_Y_oovv;
+           cudaMalloc((void**)&d_Y_oovv, nO*nO*nV*nV*sizeof(double));
+           alpha = 1.0;
+           beta =  0.0;
+           m=nO*nO*nV ; n=nV; k=nV;
+           A = d_t2; lda = nO*nO*nV;
+           B = d_g_vir; ldb = nV;
+           C = d_Y_oovv; ldc = nO*nO*nV;
+           cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
+           cudaFree(d_g_vir);
+
+
+           alpha = 1.0;
+           beta =  1.0;
+           A = d_r2; lda = nO*nO;
+           B = d_Y_oovv; ldb = nO*nO;
+           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);
+           for (int j=0 ; j<nV ; ++j) {
+             for (int i=0 ; i<nV ; ++i) {
+                alpha = 1.0;
+                beta =  1.0;
+                A = &(d_r2[nO*nO*(i+nV*j)]); lda = nO;
+                B = &(d_Y_oovv[nO*nO*(j+nV*i)]); ldb = nO;
+                C = &(d_r2[nO*nO*(i+nV*j)]); ldc = nO;
+                cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
+
+             }
+           }
+           cudaFree(d_Y_oovv);
+
+           cublasGetMatrix(nO*nO, nV*nV, sizeof(double), d_r2, nO*nO, r2, nO*nO);
+}
 
-    cudaFree(d_A);
-    cudaFree(d_B);
-    cudaFree(d_C);
-    cublasDestroy(handle);
 
-*/

devel/ccsd_gpu/gpu_module.f90

@@ -4,48 +4,56 @@ module gpu_module
   implicit none
 
   interface
-    subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, &
+    subroutine compute_r2_space_chol_gpu(nO,nV,cholesky_mo_num, t1, t2, tau,&
-          t1,tau,cc_space_v_vo_chol,cc_space_v_vv_chol, r2) bind(C)
+          cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
+          cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
+          cc_space_f_vo, H_vv, r2) bind(C)
         import c_int, c_double
         integer(c_int), value :: nO, nV, cholesky_mo_num
         real(c_double), intent(in)  :: t1(nO,nV)
+        real(c_double), intent(in)  :: t2(nO,nO,nV,nV)
         real(c_double), intent(in)  :: tau(nO,nO,nV,nV)
+        real(c_double), intent(in)  :: cc_space_v_ov_chol(cholesky_mo_num,nO,nV)
         real(c_double), intent(in)  :: cc_space_v_vo_chol(cholesky_mo_num,nV,nO)
         real(c_double), intent(in)  :: cc_space_v_vv_chol(cholesky_mo_num,nV,nV)
+        real(c_double), intent(in)  :: cc_space_v_oooo(nO,nO,nO,nO)
+        real(c_double), intent(in)  :: cc_space_v_vooo(nV,nO,nO,nO)
+        real(c_double), intent(in)  :: cc_space_v_oovv(nO,nO,nV,nV)
+        real(c_double), intent(in)  :: cc_space_v_vvoo(nV,nV,nO,nO)
+        real(c_double), intent(in)  :: cc_space_f_vo(nV,nO)
+        real(c_double), intent(in)  :: H_vv(nV,nV)
         real(c_double), intent(out) :: r2(nO,nO,nV,nV)
     end subroutine
 
-        subroutine gemm0(nO, nV, cholesky_mo_num, cc_space_v_vo_chol, t1, tmp_cc) bind(C, name="gemm0")
+    subroutine compute_g_vir_chol_gpu(nO,nV,cholesky_mo_num, t1, t2, tau,&
+          cc_space_v_ov_chol, cc_space_v_vo_chol, cc_space_v_vv_chol, &
+          cc_space_v_oooo, cc_space_v_vooo, cc_space_v_oovv, cc_space_v_vvoo, &
+          cc_space_f_vo, H_vv, r2) bind(C)
         import c_int, c_double
         integer(c_int), value :: nO, nV, cholesky_mo_num
-            real(c_double) :: cc_space_v_vo_chol(cholesky_mo_num,nV,nO)
+        real(c_double), intent(in)  :: t1(nO,nV)
-            real(c_double) :: t1(nO,nV)
+        real(c_double), intent(in)  :: t2(nO,nO,nV,nV)
-            real(c_double) :: tmp_cc(cholesky_mo_num,nV,nV)
+        real(c_double), intent(in)  :: tau(nO,nO,nV,nV)
-        end subroutine gemm0
+        real(c_double), intent(in)  :: cc_space_v_ov_chol(cholesky_mo_num,nO,nV)
+        real(c_double), intent(in)  :: cc_space_v_vo_chol(cholesky_mo_num,nV,nO)
+        real(c_double), intent(in)  :: cc_space_v_vv_chol(cholesky_mo_num,nV,nV)
+        real(c_double), intent(in)  :: cc_space_v_oooo(nO,nO,nO,nO)
+        real(c_double), intent(in)  :: cc_space_v_vooo(nV,nO,nO,nO)
+        real(c_double), intent(in)  :: cc_space_v_oovv(nO,nO,nV,nV)
+        real(c_double), intent(in)  :: cc_space_v_vvoo(nV,nV,nO,nO)
+        real(c_double), intent(in)  :: cc_space_f_vo(nV,nO)
+        real(c_double), intent(in)  :: H_vv(nV,nV)
+        real(c_double), intent(out) :: r2(nO,nO,nV,nV)
+    end subroutine
 
-        subroutine gemm1(iblock, nV, cholesky_mo_num, tmp_cc, cc_space_v_vv_chol_, tmpB1) bind(C, name="gemm1")
-            import c_int, c_double
-            integer(c_int), value :: iblock, nV, cholesky_mo_num
-            real(c_double) :: tmp_cc(cholesky_mo_num,nV,nV)
-            real(c_double) :: cc_space_v_vv_chol_(cholesky_mo_num,nV)
-            real(c_double) :: tmpB1(nV,16,nV)
-        end subroutine gemm1
 
-        subroutine gemm2(iblock, nV, cholesky_mo_num, tmp_cc2, cc_space_v_vv_chol, tmpB1) bind(C, name="gemm2")
+    subroutine gpu_dgemm(transa, transb, m, n, k, alpha, A, lda, B, ldb, beta, C, ldc) bind(C)
-            import c_int, c_double
+      import c_int, c_double, c_char
-            integer(c_int), value :: iblock, nV, cholesky_mo_num
+      character(c_char), value :: transa, transb
-            real(c_double) :: tmp_cc2(cholesky_mo_num,nV)
+      integer(c_int), value :: m,n,k,lda,ldb,ldc
-            real(c_double) :: cc_space_v_vv_chol(cholesky_mo_num,nV,nV)
+      real(c_double), value :: alpha, beta
-            real(c_double) :: tmpB1(nV,16,nV)
+      real(c_double)        :: A(lda,*), B(ldb,*), C(ldc,*)
-        end subroutine gemm2
+    end subroutine
-
-        subroutine gemm3(iblock, nO, nV, gam, tau, B1, r2) bind(C, name="gemm3")
-            import c_int, c_double
-            integer(c_int), value :: iblock, nO, nV, gam
-            real(c_double) :: tau(nO,nO,nV,nV)
-            real(c_double) :: B1(nV,nV,*)
-            real(c_double) :: r2(nO,nO,nV,nV)
-        end subroutine gemm3
 
   end interface