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@ -94,7 +94,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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{
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double* d_tmp_cc_ = &(d_tmp_cc[gam*nV*cholesky_mo_num]);
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double* d_cc_space_v_vv_chol_ = &(d_cc_space_v_vv_chol[gam*nV*cholesky_mo_num]);
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// double* cc_space_v_vv_chol_ = &(cc_space_v_vv_chol[gam*nV*cholesky_mo_num]);
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alpha = 1.0;
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beta = -1.0;
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@ -103,13 +102,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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C = d_tmp_cc2 ; ldc = cholesky_mo_num;
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cublasDgeam(handle, CUBLAS_OP_N, CUBLAS_OP_N, cholesky_mo_num, nV, &alpha, A, lda, &beta, B, ldb, C, ldc);
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/*
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for (size_t l=0 ; l<nV*cholesky_mo_num ; ++l) {
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tmp_cc2[l] = cc_space_v_vv_chol_[l] - tmp_cc_[l];
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}
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cublasSetMatrix(cholesky_mo_num, nV, sizeof(double), tmp_cc2, cholesky_mo_num, d_tmp_cc2, cholesky_mo_num);
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*/
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for (size_t iblock=0 ; iblock<nV ; iblock += BLOCK_SIZE)
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{
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const size_t mbs = BLOCK_SIZE < nV-iblock ? BLOCK_SIZE : nV-iblock;
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@ -122,16 +114,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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C=d_tmpB1 ; ldc=nV*BLOCK_SIZE;
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cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, lda, &beta, C, ldc);
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/*
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A=&(tmp_cc[iblock*cholesky_mo_num*nV]); lda=cholesky_mo_num;
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B=cc_space_v_vv_chol_; ldb=cholesky_mo_num;
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C=tmpB1 ; ldc=nV*BLOCK_SIZE;
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dgemm_("T","N", &m, &n, &k, &alpha, A, &lda, B, &lda, &beta, C, &ldc);
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*/
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alpha=1.0; beta=1.0;
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m=nV*mbs; n=nV; k=cholesky_mo_num;
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@ -139,25 +121,22 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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B=d_tmp_cc2; ldb=cholesky_mo_num;
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C=d_tmpB1 ; ldc=nV*BLOCK_SIZE;
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cublasDgemm(handle, CUBLAS_OP_T, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, lda, &beta, C, ldc);
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cublasGetMatrix(m, n, sizeof(double), d_tmpB1, ldc, tmpB1, ldc);
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/*
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A=&(cc_space_v_vv_chol[iblock*cholesky_mo_num*nV]); lda=cholesky_mo_num;
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B=tmp_cc2; ldb=cholesky_mo_num;
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C=tmpB1 ; ldc=nV*BLOCK_SIZE;
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dgemm_("T","N", &m, &n, &k, &alpha, A, &lda, B, &ldb, &beta, C, &ldc);
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*/
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// cublasGetMatrix(m, n, sizeof(double), d_tmpB1, ldc, tmpB1, ldc);
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for (size_t beta=iblock ; beta<(nV < iblock+BLOCK_SIZE ? nV : iblock+BLOCK_SIZE) ; ++beta) {
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for (size_t b=0 ; b<nV ; ++b) {
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cublasDcopy(handle, nV, &(d_tmpB1[nV*(beta-iblock + BLOCK_SIZE*b)]), 1,
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&(d_B1[nV*(b + nV*(beta-iblock))]),1);
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/*
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for (size_t a=0 ; a<nV ; ++a) {
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B1[a + nV*(b + nV*(beta-iblock))] =
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tmpB1[a + nV*(beta-iblock + BLOCK_SIZE*b)];
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}
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*/
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}
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}
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cublasSetMatrix(nV*nV, mbs, sizeof(double), B1, nV*nV, d_B1, nV*nV);
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// cublasSetMatrix(nV*nV, mbs, sizeof(double), B1, nV*nV, d_B1, nV*nV);
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alpha=1.0; beta=1.0;
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m=nO*nO; n=mbs; k=nV*nV;
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@ -166,12 +145,6 @@ void compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo
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B=d_B1 ; ldb=nV*nV;
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C=&(d_r2[nO*nO*(iblock + nV*gam)]); ldc=nO*nO;
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cublasDgemm(handle, CUBLAS_OP_N, CUBLAS_OP_N, m, n, k, &alpha, A, lda, B, ldb, &beta, C, ldc);
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/*
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A=tau; lda=nO*nO;
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B=B1 ; ldb=nV*nV;
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C=&(r2[nO*nO*(iblock + nV*gam)]); ldc=nO*nO;
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dgemm_("N","N", &m, &n, &k, &alpha, A, &lda, B, &ldb, &beta, C, &ldc);
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*/
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}
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}
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