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GPU acceleration

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This commit is contained in:
Anthony Scemama 2023-07-16 13:47:44 +02:00
parent 8abf589c90
commit 5c1d3987a3
2 changed files with 17 additions and 8 deletions
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2
devel/ccsd_gpu/NEED
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@ -1,2 +1,2 @@
hartree_fock
utils_cc
utils_cc_gpu

23
devel/ccsd_gpu/gpu.c
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@ -124,17 +124,26 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
// cublasGetMatrix(m, n, sizeof(double), d_tmpB1, ldc, tmpB1, ldc);
for (size_t beta=iblock ; beta<(nV < iblock+BLOCK_SIZE ? nV : iblock+BLOCK_SIZE) ; ++beta) {
for (size_t b=0 ; b<nV ; ++b) {
cublasDcopy(handle, nV, &(d_tmpB1[nV*(beta-iblock + BLOCK_SIZE*b)]), 1,
&(d_B1[nV*(b + nV*(beta-iblock))]),1);
for (size_t bet=iblock ; bet<(nV < iblock+BLOCK_SIZE ? nV : iblock+BLOCK_SIZE) ; ++bet) {
alpha = 1.0;
beta = 0.0;
A = &(d_tmpB1[nV*(bet-iblock)]); lda = nV*BLOCK_SIZE;
B = d_tmpB1; ldb = nV;
C = &(d_B1[nV*nV*(bet-iblock)]) ; ldc = nV;
cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, nV, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
// for (size_t b=0 ; b<nV ; ++b) {
/*
cublasDcopy(handle, nV, &(d_tmpB1[nV*(bet-iblock + BLOCK_SIZE*b)]), 1,
&(d_B1[nV*(b + nV*(bet-iblock))]),1);
*/
/*
for (size_t a=0 ; a<nV ; ++a) {
B1[a + nV*(b + nV*(beta-iblock))] =
tmpB1[a + nV*(beta-iblock + BLOCK_SIZE*b)];
B1[a + nV*(b + nV*(bet-iblock))] =
tmpB1[a + nV*(bet-iblock + BLOCK_SIZE*b)];
}
*/
}
// }
}
// cublasSetMatrix(nV*nV, mbs, sizeof(double), B1, nV*nV, d_B1, nV*nV);