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Viewing changes to src/lib/libdpd/contract444.c

  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck
  • Date: 2008-06-07 16:49:57 UTC
  • mfrom: (2.1.2 hardy)
  • Revision ID: james.westby@ubuntu.com-20080607164957-8pifvb133yjlkagn
Tags: 3.3.0-3
http://bugs.debian.org/464867
* debian/rules (DEB_MAKE_CHECK_TARGET): Do not abort test suite on
  failures.
* debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Set ${bindir} to /usr/lib/psi.
* debian/rules (install/psi3): Move psi3 file to /usr/bin.
* debian/patches/07_464867_move_executables.dpatch: New patch, add
  /usr/lib/psi to the $PATH, so that the moved executables are found.
  (closes: #464867)
* debian/patches/00list: Adjusted.

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Lines of Context:
src/lib/libdpd/contract444.c
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  long int size_Y, size_Z, size_file_X_row;
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  int incore, nbuckets;
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  long int memoryd, core, rows_per_bucket, rows_left, memtotal;
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#ifdef DPD_DEBUG
 
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#if DPD_DEBUG
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  int *xrow, *xcol, *yrow, *ycol, *zrow, *zcol;
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  double byte_conv;
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#endif
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    }
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    else incore = 1;
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#ifdef DPD_DEBUG
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    fprintf(stderr, "Contract444: memory information.\n");
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    fprintf(stderr, "Contract444: h = %d, row = %d, col = %d, tot = %d\n", 
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            Hx, X->params->rowtot[Hx], X->params->coltot[Hx^GX],
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            X->params->rowtot[Hx] * X->params->coltot[Hx^GX]);
 
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#if DPD_DEBUG
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    if(!incore) {
 
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      fprintf(stderr, "Contract444: memory information.\n");
 
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      fprintf(stderr, "Contract444: h = %d, row = %d, col = %d, tot = %d\n", 
 
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              Hx, X->params->rowtot[Hx], X->params->coltot[Hx^GX],
 
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              X->params->rowtot[Hx] * X->params->coltot[Hx^GX]);
 
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      fprintf(stderr, "Contract444: nbuckets = %d\n", nbuckets);
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      fprintf(stderr, "Contract444: rows_per_bucket = %d\n",rows_per_bucket);
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      fprintf(stderr, "Contract444: rows_left = %d\n",rows_left);
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      fprintf(stderr, "Contract444: Need %5.2f MB to run in memory.\n",
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              ((double) memtotal)*byte_conv);
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      dpd_file4_cache_print(stderr);
 
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      fflush(stderr);
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    }
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    fflush(stderr);
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#endif
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    if(!incore && Xtrans) {
 
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    /*
 
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      if(!incore && Xtrans) {
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      dpd_file4_cache_print(stderr);
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      dpd_error("out-of-core contract444 Xtrans=1 not coded", stderr);
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    }
 
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      }
 
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    */
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    if(incore) {
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      dpd_buf4_mat_irrep_init(X, Hx);
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                &(Z->matrix[Hz][0][0]), Z->params->coltot[Hz^GZ]);
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      }
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      /*
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        newmm(X->matrix[Hx], Xtrans, Y->matrix[Hy], Ytrans,
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        Z->matrix[Hz], Z->params->rowtot[Hz], numlinks[Hx^symlink],
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        Z->params->coltot[Hz^GZ], alpha, beta);
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      */
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      dpd_buf4_mat_irrep_close(X, Hx);
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      dpd_buf4_mat_irrep_wrt(Z, Hz);
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    }
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    else {
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      if(!Ytrans) { 
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        fprintf(stderr, "Contract444: Problem!  Out-of-core algorithm used, but Ytrans == 0!\n");
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        exit(PSI_RETURN_FAILURE);
 
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      /* out-of-core algorithm coded only for NT and TN arrangements, not NN or TT */
 
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      if(!Ytrans && !Xtrans || Ytrans && Xtrans) { 
 
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        fprintf(stderr, "Out-of-core algorithm not yet coded for NN or TT DGEMM.\n");
 
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        dpd_error("contract444", stderr);
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      }
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      dpd_buf4_mat_irrep_init_block(X, Hx, rows_per_bucket);
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        dpd_buf4_mat_irrep_rd_block(X, Hx, n*rows_per_bucket, rows_per_bucket);
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        C_DGEMM('n', 't', rows_per_bucket, Z->params->coltot[Hz^GZ],
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                numlinks[Hx^symlink], alpha, &(X->matrix[Hx][0][0]), numlinks[Hx^symlink],
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                &(Y->matrix[Hy][0][0]), numlinks[Hx^symlink], beta,
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                &(Z->matrix[Hz][n*rows_per_bucket][0]), Z->params->coltot[Hz^GZ]);
 
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        if(!Xtrans && Ytrans) {
 
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          if(Z->params->coltot[Hz^GZ] && rows_per_bucket && numlinks[Hx^symlink])
 
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            C_DGEMM('n', 't', rows_per_bucket, Z->params->coltot[Hz^GZ],
 
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                    numlinks[Hx^symlink], alpha, &(X->matrix[Hx][0][0]), numlinks[Hx^symlink],
 
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                    &(Y->matrix[Hy][0][0]), numlinks[Hx^symlink], beta,
 
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                    &(Z->matrix[Hz][n*rows_per_bucket][0]), Z->params->coltot[Hz^GZ]);
 
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        }
 
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        else if(Xtrans && !Ytrans) {
 
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          /* CAUTION: We need to accumulate the results of DGEMM for
 
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             each bucket in this case.  So, we set beta="user value"
 
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             on the first bucket, but beta=1 for every bucket
 
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             thereafter. */
 
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          if(Z->params->coltot[Hz^GZ] && Z->params->rowtot[Hz] && rows_per_bucket)
 
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            C_DGEMM('t', 'n', Z->params->rowtot[Hz], Z->params->coltot[Hz^GZ],
 
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                    rows_per_bucket, alpha, &(X->matrix[Hx][0][0]), X->params->coltot[Hx^GX],
 
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                    &(Y->matrix[Hy][n*rows_per_bucket][0]), Y->params->coltot[Hy^GY], (n==0 ? beta : 1.0),
 
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                    &(Z->matrix[Hz][0][0]), Z->params->coltot[Hz^GZ]);
 
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        }
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      }
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        dpd_buf4_mat_irrep_rd_block(X, Hx, n*rows_per_bucket, rows_left);
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        C_DGEMM('n', 't', rows_left, Z->params->coltot[Hz^GZ],
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                numlinks[Hx^symlink], alpha, &(X->matrix[Hx][0][0]), numlinks[Hx^symlink],
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                &(Y->matrix[Hy][0][0]), numlinks[Hx^symlink], beta,
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                &(Z->matrix[Hz][n*rows_per_bucket][0]), Z->params->coltot[Hz^GZ]);
 
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        if(!Xtrans && Ytrans) {
 
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          if(Z->params->coltot[Hz^GZ] && rows_left && numlinks[Hx^symlink])
 
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            C_DGEMM('n', 't', rows_left, Z->params->coltot[Hz^GZ],
 
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                    numlinks[Hx^symlink], alpha, &(X->matrix[Hx][0][0]), numlinks[Hx^symlink],
 
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                    &(Y->matrix[Hy][0][0]), numlinks[Hx^symlink], beta,
 
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                    &(Z->matrix[Hz][n*rows_per_bucket][0]), Z->params->coltot[Hz^GZ]);
 
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        }
 
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        else if(Xtrans && !Ytrans) {
 
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          if(Z->params->coltot[Hz^GZ] && Z->params->rowtot[Hz] && rows_left)
 
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            C_DGEMM('t', 'n', Z->params->rowtot[Hz], Z->params->coltot[Hz^GZ],
 
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                    rows_left, alpha, &(X->matrix[Hx][0][0]), X->params->coltot[Hx^GX],
 
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                    &(Y->matrix[Hy][n*rows_per_bucket][0]), Y->params->coltot[Hy^GY], 1.0,
 
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                    &(Z->matrix[Hz][0][0]), Z->params->coltot[Hz^GZ]);
 
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        }
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      }
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      dpd_buf4_mat_irrep_close_block(X, Hx, rows_per_bucket);
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      dpd_buf4_mat_irrep_close(Y, Hy);