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more dgemm

This commit is contained in:
Anthony Scemama 2023-08-03 02:53:50 +02:00
parent 803a59b586
commit 30e2e086a0
2 changed files with 463 additions and 441 deletions
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56
devel/ccsd_gpu/ccsd_space_orb_sub_chol.irp.f
View File

@ -507,62 +507,6 @@ subroutine compute_r2_space_chol(nO,nV,t1,t2,tau,H_oo,H_vv,H_vo,r2,max_r2,gpu_da
double precision, allocatable :: Y_voov(:,:,:,:)
double precision, allocatable :: Z_ovov(:,:,:,:)
double precision, allocatable :: Y_ovov(:,:,:,:), X_ovov(:,:,:,:)
allocate(X_ovov(nO,nV,nO,nV))
allocate(Y_ovov(nO,nV,nO,nV))
!$omp parallel &
!$omp shared(nO,nV,r2,K1,X_ovov,Y_ovov,t2) &
!$omp private(u,a,i,beta,gam) &
!$omp default(none)
!$omp do
do beta = 1, nV
do u = 1, nO
do a = 1, nV
do i = 1, nO
X_ovov(i,a,u,beta) = 0.5d0 * K1(u,a,i,beta)
enddo
enddo
enddo
enddo
!$omp end do nowait
!$omp do
do gam = 1, nV
do v = 1, nO
do a = 1, nV
do i = 1, nO
Y_ovov(i,a,v,gam) = t2(i,v,gam,a)
enddo
enddo
enddo
enddo
!$omp end do
!$omp end parallel
allocate(Z_ovov(nO,nV,nO,nV))
call dgemm('T','N',nO*nV,nO*nV,nO*nV, &
1d0, X_ovov, size(X_ovov,1) * size(X_ovov,2), &
Y_ovov, size(Y_ovov,1) * size(Y_ovov,2), &
0d0, Z_ovov, size(Y_ovov,1) * size(Y_ovov,2))
deallocate(X_ovov, Y_ovov)
!$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)
allocate(X_ovov(nO,nV,nO,nV),Y_ovov(nO,nV,nO,nV))
!$omp parallel &

848
devel/ccsd_gpu/gpu.c
View File

@ -62,6 +62,9 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
double* d_t2;
double* d_tmp_cc;
double* d_K1;
cudaMalloc((void **)&d_K1, nO*nV*nO*nV * sizeof(double));
lda = nO * nO;
cudaMalloc((void **)&d_tau, lda * nV * nV * sizeof(double));
cublasSetMatrix(nO*nO, nV*nV, sizeof(double), tau, lda, d_tau, lda);
@ -82,6 +85,377 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
#pragma omp sections
{
#pragma omp section
{
double* d_J1;
cudaMalloc((void **)&d_J1, nO*nV*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
A = d_cc_space_v_ovvo; lda = nO*nV;
B = d_cc_space_v_ovvo; ldb = nO*nV;
C = d_J1; ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nV, nV*nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
double* d_X_ovoo;
cudaMalloc((void **)&d_X_ovoo, nO*nV*nO*nO * sizeof(double));
alpha = 0.0;
beta = 1.0;
for (int i=0 ; i<nO ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_X_ovoo[nO*nV*(i+nO*j)]); lda = nO;
B = &(d_cc_space_v_ovoo[nO*nV*(j+nO*i)]); ldb = nO;
C = &(d_X_ovoo[nO*nV*(i+nO*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nO ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_Y_ovov;
cudaMalloc((void **)&d_Y_ovov, nO*nV*nO*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nV*nO; n=nV; k=nO;
A=d_X_ovoo; lda=nO*nV*nO;
B=d_t1; ldb=nO;
C=d_Y_ovov; ldc=nO*nV*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_ovoo);
alpha = 1.0;
beta = -1.0;
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_J1[nO*nV*(i+nV*j)]); lda = nO;
B = &(d_Y_ovov[nO*nV*(j+nO*i)]); ldb = nO;
C = &(d_J1[nO*nV*(i+nV*j)]); ldc = nO;
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);
double* d_tmp_cc;
cudaMalloc((void **)&d_tmp_cc, 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_cc; 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_J1_tmp;
cudaMalloc((void **)&d_J1_tmp, nV*nO*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nV*nO; n=nV*nO; k=cholesky_mo_num;
A=d_tmp_cc; lda=cholesky_mo_num;
B=d_cc_space_v_vo_chol; ldb=cholesky_mo_num;
C=d_J1_tmp; ldc=nV*nO;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tmp_cc);
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nO ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_J1[nO*nV*nV*i]); lda = nO*nV;
B = &(d_J1_tmp[nV*nO*nV*i]); ldb = nV;
C = &(d_J1[nO*nV*nV*i]); ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO*nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for (int i=0 ; i<nO ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_J1_tmp);
double* d_X_voov;
cudaMalloc((void **)&d_X_voov, nV*nO*nO*nV * sizeof(double));
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 0.5;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
beta = t1[j+b*nO];
A = &(d_t2[nO*(j + nO*nV*b)]); lda = nO*nO;
B = d_t1; ldb = nO;
C = &(d_Y_ovov[nO*(b+nV*j)]); ldc = nO*nV*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
alpha = 1.0;
beta = 0.0;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_cc_space_v_vvoo[nV*(b+nV*nO*j)]); lda = nV*nV;
B = &(d_cc_space_v_vvoo[nV*(b+nV*nO*j)]); ldb = nV*nV;
C = &(d_X_voov[nV*nO*(j+nO*b)]); ldc = nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, 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_ovvo;
cudaMalloc((void **)&d_Z_ovvo, nO*nV*nV*nO * sizeof(double));
alpha = -1.0;
beta = 0.0;
m=nO*nV; n=nV*nO; k=nO*nV;
A=d_Y_ovov; lda=nO*nV;
B=d_X_voov; ldb=nV*nO;
C=d_Z_ovvo; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_voov);
cudaFree(d_Y_ovov);
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
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_Z_ovvo[nO*(b+nV*nV*i)]); ldb=nO*nV;
C = &(d_J1[nO*nV*(b+nV*i)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
double* d_Y_vovo;
cudaMalloc((void **)&d_Y_vovo, nV*nO*nV*nO * sizeof(double));
alpha = 1.0;
beta = -0.5;
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_cc_space_v_vvoo[nV*nV*(i+nO*j)]); lda = nV;
B = &(d_cc_space_v_vvoo[nV*nV*(i+nO*j)]); ldb = nV;
C = &(d_Y_vovo[nV*(i+nO*nV*j)]); ldc = nV*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
double* d_X_ovvo;
cudaMalloc((void **)&d_X_ovvo, nO*nV*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_t2[nO*(j+nO*nV*b)]); lda = nO*nO;
B = &(d_t2[nO*(j+nO*nV*b)]); ldb = nO*nO;
C = &(d_X_ovvo[nO*nV*(b+nV*j)]); ldc = nO;
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);
alpha = 1.0;
beta = 0.0;
m=nO*nV; n=nV*nO; k=nV*nO;
A=d_X_ovvo; lda=nO*nV;
B=d_Y_vovo; ldb=nV*nO;
C=d_Z_ovvo; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_ovvo);
cudaFree(d_Y_vovo);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 1.0;
beta = 1.0;
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_Z_ovvo[nO*(b+nV*nV*i)]); ldb = nO*nV;
C = &(d_J1[nO*nV*(b+nV*i)]); ldc = nO;
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_Z_ovvo);
lda = nO*nV;
cublasGetMatrix(nO*nV, nV*nO, sizeof(double), d_J1, lda, J1, lda);
cudaFree(d_J1);
}
#pragma omp section
{
alpha = 1.0;
beta = 0.0;
A = d_cc_space_v_ovov; lda = nO*nV;
B = d_cc_space_v_ovov; ldb = nO*nV;
C = d_K1; ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nV, nO*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
alpha = -1.0;
beta = 1.0;
m=nO*nV*nO; n=nV; k=nO;
A=d_cc_space_v_ovoo; lda=nO*nV*nO;
B=d_t1; ldb=nO;
C=d_K1; ldc=nO*nV*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_X;
cudaMalloc((void **)&d_X, nV*nO*nV*nO * sizeof(double));
double* d_Y;
cudaMalloc((void **)&d_Y, nO*nV*nV*nO * sizeof(double));
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha =-1.0;
beta = 0.0;
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_cc_space_v_vvoo[nV*nV*(i+nO*j)]); lda = nV;
B = &(d_cc_space_v_vvoo[nV*nV*(i+nO*j)]); ldb = nV;
C = &(d_X[nV*(j+nO*nV*i)]); ldc = nV*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
alpha = 0.5;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
beta = t1[j+b*nO];
A = &(d_t2[nO*(j+nO*nV*b)]); lda = nO*nO;
B = d_t1; ldb = nO;
C = &(d_Y[nO*(b+nV*nV*j)]); 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);
double* d_Z;
cudaMalloc((void **)&d_Z, nO*nV*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nV*nO; n=nO*nV; k=nV*nO;
A=d_Y; lda=nO*nV;
B=d_X; ldb=nV*nO;
C=d_Z; 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);
cudaFree(d_Y);
double* d_t1v;
cudaMalloc((void **)&d_t1v, cholesky_mo_num*nO*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num*nO; n=nO; k=nV;
A=d_cc_space_v_ov_chol; lda=cholesky_mo_num*nO;
B=d_t1; ldb=nO;
C=d_t1v; ldc=cholesky_mo_num*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_K1tmp;
cudaMalloc((void **)&d_K1tmp, nO*nO*nV*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nO; n=nV*nV; k=cholesky_mo_num;
A=d_t1v; lda=cholesky_mo_num;
B=d_cc_space_v_vv_chol; ldb=cholesky_mo_num;
C=d_K1tmp; ldc=nO*nO;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_t1v);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nO ; ++i) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_K1[nO*nV*(i+nO*b)]); lda = nO;
B = &(d_K1tmp[nO*(i+nO*nV*b)]); ldb = nO*nO;
C = &(d_K1[nO*nV*(i+nO*b)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nO ; ++i) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_K1[nO*nV*(i+nO*b)]); lda = nO;
B = &(d_Z[nO*(b+nV*nV*i)]); ldb = nO*nV;
C = &(d_K1[nO*nV*(i+nO*b)]); ldc = nO;
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_K1tmp);
cudaFree(d_Z);
lda = nO*nV;
cublasGetMatrix(nO*nV, nO*nV, sizeof(double), d_K1, lda, K1, lda);
}
#pragma omp section
{
double* d_Y_oooo;
@ -255,6 +629,13 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
cublasSetStream(handle, NULL);
cudaFree(d_Y_oovv);
}
} // end sections
lda = nO*nV;
cublasSetMatrix(lda, nO*nV, sizeof(double), K1, lda, d_K1, lda);
#pragma omp sections
{
// g_occ
#pragma omp section
@ -557,391 +938,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
#pragma omp section
{
double* d_J1;
cudaMalloc((void **)&d_J1, nO*nV*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
A = d_cc_space_v_ovvo; lda = nO*nV;
B = d_cc_space_v_ovvo; ldb = nO*nV;
C = d_J1; ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nV, nV*nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
double* d_X_ovoo;
cudaMalloc((void **)&d_X_ovoo, nO*nV*nO*nO * sizeof(double));
alpha = 0.0;
beta = 1.0;
for (int i=0 ; i<nO ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_X_ovoo[nO*nV*(i+nO*j)]); lda = nO;
B = &(d_cc_space_v_ovoo[nO*nV*(j+nO*i)]); ldb = nO;
C = &(d_X_ovoo[nO*nV*(i+nO*j)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nO ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
double* d_Y_ovov;
cudaMalloc((void **)&d_Y_ovov, nO*nV*nO*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nV*nO; n=nV; k=nO;
A=d_X_ovoo; lda=nO*nV*nO;
B=d_t1; ldb=nO;
C=d_Y_ovov; ldc=nO*nV*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_ovoo);
alpha = 1.0;
beta = -1.0;
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nV ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_J1[nO*nV*(i+nV*j)]); lda = nO;
B = &(d_Y_ovov[nO*nV*(j+nO*i)]); ldb = nO;
C = &(d_J1[nO*nV*(i+nV*j)]); ldc = nO;
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);
double* d_tmp_cc;
cudaMalloc((void **)&d_tmp_cc, 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_cc; 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_J1_tmp;
cudaMalloc((void **)&d_J1_tmp, nV*nO*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nV*nO; n=nV*nO; k=cholesky_mo_num;
A=d_tmp_cc; lda=cholesky_mo_num;
B=d_cc_space_v_vo_chol; ldb=cholesky_mo_num;
C=d_J1_tmp; ldc=nV*nO;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_tmp_cc);
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nO ; ++i) {
cudaStreamCreate(&(stream[i]));
}
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_J1[nO*nV*nV*i]); lda = nO*nV;
B = &(d_J1_tmp[nV*nO*nV*i]); ldb = nV;
C = &(d_J1[nO*nV*nV*i]); ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nO*nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
for (int i=0 ; i<nO ; ++i) {
cudaStreamDestroy(stream[i]);
}
cublasSetStream(handle, NULL);
cudaFree(d_J1_tmp);
double* d_X_voov;
cudaMalloc((void **)&d_X_voov, nV*nO*nO*nV * sizeof(double));
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 0.5;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
beta = t1[j+b*nO];
A = &(d_t2[nO*(j + nO*nV*b)]); lda = nO*nO;
B = d_t1; ldb = nO;
C = &(d_Y_ovov[nO*(b+nV*j)]); ldc = nO*nV*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
alpha = 1.0;
beta = 0.0;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_cc_space_v_vvoo[nV*(b+nV*nO*j)]); lda = nV*nV;
B = &(d_cc_space_v_vvoo[nV*(b+nV*nO*j)]); ldb = nV*nV;
C = &(d_X_voov[nV*nO*(j+nO*b)]); ldc = nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, 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_ovvo;
cudaMalloc((void **)&d_Z_ovvo, nO*nV*nV*nO * sizeof(double));
alpha = -1.0;
beta = 0.0;
m=nO*nV; n=nV*nO; k=nO*nV;
A=d_Y_ovov; lda=nO*nV;
B=d_X_voov; ldb=nV*nO;
C=d_Z_ovvo; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_voov);
cudaFree(d_Y_ovov);
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
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_Z_ovvo[nO*(b+nV*nV*i)]); ldb=nO*nV;
C = &(d_J1[nO*nV*(b+nV*i)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
double* d_Y_vovo;
cudaMalloc((void **)&d_Y_vovo, nV*nO*nV*nO * sizeof(double));
alpha = 1.0;
beta = -0.5;
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_cc_space_v_vvoo[nV*nV*(i+nO*j)]); lda = nV;
B = &(d_cc_space_v_vvoo[nV*nV*(i+nO*j)]); ldb = nV;
C = &(d_Y_vovo[nV*(i+nO*nV*j)]); ldc = nV*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_T, nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
double* d_X_ovvo;
cudaMalloc((void **)&d_X_ovvo, nO*nV*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_t2[nO*(j+nO*nV*b)]); lda = nO*nO;
B = &(d_t2[nO*(j+nO*nV*b)]); ldb = nO*nO;
C = &(d_X_ovvo[nO*nV*(b+nV*j)]); ldc = nO;
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);
alpha = 1.0;
beta = 0.0;
m=nO*nV; n=nV*nO; k=nV*nO;
A=d_X_ovvo; lda=nO*nV;
B=d_Y_vovo; ldb=nV*nO;
C=d_Z_ovvo; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_ovvo);
cudaFree(d_Y_vovo);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 1.0;
beta = 1.0;
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_Z_ovvo[nO*(b+nV*nV*i)]); ldb = nO*nV;
C = &(d_J1[nO*nV*(b+nV*i)]); ldc = nO;
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_Z_ovvo);
lda = nO*nV;
cublasGetMatrix(nO*nV, nV*nO, sizeof(double), d_J1, lda, J1, lda);
cudaFree(d_J1);
}
#pragma omp section
{
double* d_K1;
cudaMalloc((void **)&d_K1, nO*nV*nO*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
A = d_cc_space_v_ovov; lda = nO*nV;
B = d_cc_space_v_ovov; ldb = nO*nV;
C = d_K1; ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO*nV, nO*nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
alpha = -1.0;
beta = 1.0;
m=nO*nV*nO; n=nV; k=nO;
A=d_cc_space_v_ovoo; lda=nO*nV*nO;
B=d_t1; ldb=nO;
C=d_K1; ldc=nO*nV*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_X;
cudaMalloc((void **)&d_X, nV*nO*nV*nO * sizeof(double));
double* d_Y;
cudaMalloc((void **)&d_Y, nO*nV*nV*nO * sizeof(double));
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha =-1.0;
beta = 0.0;
for (int j=0 ; j<nO ; ++j) {
for (int i=0 ; i<nO ; ++i) {
cublasSetStream(handle, stream[i]);
A = &(d_cc_space_v_vvoo[nV*nV*(i+nO*j)]); lda = nV;
B = &(d_cc_space_v_vvoo[nV*nV*(i+nO*j)]); ldb = nV;
C = &(d_X[nV*(j+nO*nV*i)]); ldc = nV*nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
alpha = 0.5;
for (int j=0 ; j<nO ; ++j) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
beta = t1[j+b*nO];
A = &(d_t2[nO*(j+nO*nV*b)]); lda = nO*nO;
B = d_t1; ldb = nO;
C = &(d_Y[nO*(b+nV*nV*j)]); 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);
double* d_Z;
cudaMalloc((void **)&d_Z, nO*nV*nV*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nV*nO; n=nO*nV; k=nV*nO;
A=d_Y; lda=nO*nV;
B=d_X; ldb=nV*nO;
C=d_Z; 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);
cudaFree(d_Y);
double* d_t1v;
cudaMalloc((void **)&d_t1v, cholesky_mo_num*nO*nO * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=cholesky_mo_num*nO; n=nO; k=nV;
A=d_cc_space_v_ov_chol; lda=cholesky_mo_num*nO;
B=d_t1; ldb=nO;
C=d_t1v; ldc=cholesky_mo_num*nO;
cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_T, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
double* d_K1tmp;
cudaMalloc((void **)&d_K1tmp, nO*nO*nV*nV * sizeof(double));
alpha = 1.0;
beta = 0.0;
m=nO*nO; n=nV*nV; k=cholesky_mo_num;
A=d_t1v; lda=cholesky_mo_num;
B=d_cc_space_v_vv_chol; ldb=cholesky_mo_num;
C=d_K1tmp; ldc=nO*nO;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_t1v);
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 1.0;
beta = 1.0;
for (int i=0 ; i<nO ; ++i) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_K1[nO*nV*(i+nO*b)]); lda = nO;
B = &(d_K1tmp[nO*(i+nO*nV*b)]); ldb = nO*nO;
C = &(d_K1[nO*nV*(i+nO*b)]); ldc = nO;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nO, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
for (int i=0 ; i<nO ; ++i) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_K1[nO*nV*(i+nO*b)]); lda = nO;
B = &(d_Z[nO*(b+nV*nV*i)]); ldb = nO*nV;
C = &(d_K1[nO*nV*(i+nO*b)]); ldc = nO;
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_K1tmp);
cudaFree(d_Z);
lda = nO*nV;
cublasGetMatrix(nO*nV, nO*nV, sizeof(double), d_K1, lda, K1, lda);
cudaFree(d_K1);
}
} // 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));
@ -1034,7 +1030,89 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
}
#pragma omp section
{
double* d_X_ovov;
cudaMalloc((void **)&d_X_ovov, nO*nV*nO*nV * sizeof(double));
double* d_Y_ovov;
cudaMalloc((void **)&d_Y_ovov, nO*nV*nO*nV * sizeof(double));
for (int i=0 ; i<nV ; ++i) {
cudaStreamCreate(&(stream[i]));
}
alpha = 0.5;
beta = 0.0;
for (int a=0 ; a<nV ; ++a) {
for (int b=0 ; b<nV ; ++b) {
cublasSetStream(handle, stream[b]);
A = &(d_K1[nO*(a+nV*nO*b)]); lda = nO*nV;
B = &(d_K1[nO*(a+nV*nO*b)]); ldb = nO*nV;
C = &(d_X_ovov[nO*(a+nV*nO*b)]); ldc = nO*nV;
cublasDgeam(handle, CUBLAS_OP_T, CUBLAS_OP_N, nO, nO, &alpha, A, lda, &beta, B, ldb, C, ldc);
}
}
alpha = 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*g)]); lda = nO*nO*nV;
B = &(d_t2[nO*(v+nO*g)]); ldb = nO*nO*nV;
C = &(d_Y_ovov[nO*nV*(v+nO*g)]); ldc = nO;
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);
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=nO*nV;
A=d_X_ovov; lda=nO*nV;
B=d_Y_ovov; ldb=nO*nV;
C=d_Z_ovov; ldc=nO*nV;
cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
cudaFree(d_X_ovov);
cudaFree(d_Y_ovov);
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);
}
#pragma omp section
{
}
} // end sections