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https://gitlab.com/scemama/qp_plugins_scemama.git
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107 lines
3.1 KiB
C
107 lines
3.1 KiB
C
#include <stdio.h>
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#include <stdlib.h>
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/*
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#include <stdio.h>
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#include <pthread.h>
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#include <cblas.h>
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#include <cublas_v2.h>
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*/
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#define BLOCK_SIZE 16
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void dgemm_(char*, char*, int*, int*, int*, double*, double*, int*, double*, int*,
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double*, double*, int*);
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void* compute_r2_space_chol_gpu(const int nO, const int nV, const int cholesky_mo_num,
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double* t1,
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double* tau,
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double* cc_space_v_vo_chol,
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double* cc_space_v_vv_chol,
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double* r2)
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{
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int m,n,k, lda, ldb, ldc;
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double alpha, beta;
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double* A;
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double* B;
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double* C;
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double* tmp_cc = malloc(cholesky_mo_num*nV*nV*sizeof(double));
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m=cholesky_mo_num*nV; n=nV; k=nO;
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alpha=1.0; beta=0.0;
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lda=m ; ldb=k ; ldc=m;
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A=cc_space_v_vo_chol; B=t1; C=tmp_cc;
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dgemm_("N","N", &m, &n, &k, &alpha, A, &lda, B, &ldb, &beta, C, &ldc);
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#pragma omp parallel
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{
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double* tmp_cc2 = malloc(cholesky_mo_num*nV*sizeof(double));
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double* B1 = malloc(nV*nV*BLOCK_SIZE*sizeof(double));
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double* tmpB1 = malloc(nV*BLOCK_SIZE*nV*sizeof(double));
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#pragma omp for
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for (size_t gam=0 ; gam<nV ; ++gam)
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{
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double* cc_space_v_vv_chol_ = &(cc_space_v_vv_chol[gam*nV*cholesky_mo_num]);
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double* tmp_cc_ = &(tmp_cc[gam*nV*cholesky_mo_num]);
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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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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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alpha=-1.0; beta=0.0;
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m=nV*mbs; n=nV; k=cholesky_mo_num;
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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, &ldb, &beta, C, &ldc);
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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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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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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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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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alpha=1.0; beta=1.0;
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m=nO*nO; n=mbs; k=nV*nV;
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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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free(tmp_cc2);
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free(B1);
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free(tmpB1);
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}
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free(tmp_cc);
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}
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