[0b990d] | 1 | //
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| 2 | // r12ia.cc
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| 3 | //
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| 4 | // Copyright (C) 2002 Edward Valeev
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| 5 | //
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| 6 | // Author: Edward Valeev <edward.valeev@chemistry.gatech.edu>
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| 7 | // Maintainer: EV
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| 8 | //
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| 9 | // This file is part of the SC Toolkit.
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| 10 | //
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| 11 | // The SC Toolkit is free software; you can redistribute it and/or modify
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| 12 | // it under the terms of the GNU Library General Public License as published by
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| 13 | // the Free Software Foundation; either version 2, or (at your option)
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| 14 | // any later version.
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| 15 | //
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| 16 | // The SC Toolkit is distributed in the hope that it will be useful,
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| 17 | // but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 18 | // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 19 | // GNU Library General Public License for more details.
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| 20 | //
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| 21 | // You should have received a copy of the GNU Library General Public License
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| 22 | // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
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| 23 | // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
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| 24 | //
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| 25 | // The U.S. Government is granted a limited license as per AL 91-7.
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| 26 | //
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| 27 |
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| 28 | #ifdef __GNUC__
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| 29 | #pragma implementation
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| 30 | #endif
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| 31 |
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| 32 | #include <stdexcept>
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| 33 | #include <stdlib.h>
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| 34 | #include <util/misc/formio.h>
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| 35 | #include <util/misc/exenv.h>
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| 36 | #include <chemistry/qc/mbptr12/r12ia.h>
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| 37 |
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| 38 | using namespace std;
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| 39 | using namespace sc;
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| 40 |
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| 41 | /*--------------------------------
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| 42 | R12IntsAcc
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| 43 | --------------------------------*/
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| 44 | static ClassDesc R12IntsAcc_cd(
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| 45 | typeid(R12IntsAcc),"R12IntsAcc",1,"virtual public SavableState",
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| 46 | 0, 0, 0);
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| 47 |
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| 48 | R12IntsAcc::R12IntsAcc(int num_te_types, int ni, int nj, int nx, int ny) :
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| 49 | num_te_types_(num_te_types), ni_(ni), nj_(nj), nx_(nx), ny_(ny)
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| 50 | {
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| 51 | nxy_ = nx_*ny_;
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| 52 | blksize_ = nxy_*sizeof(double);
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| 53 | blocksize_ = blksize_*num_te_types_;
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| 54 | committed_ = false;
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| 55 | active_ = false;
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| 56 | next_orbital_ = 0;
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| 57 | }
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| 58 |
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| 59 | R12IntsAcc::R12IntsAcc(StateIn& si) : SavableState(si)
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| 60 | {
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| 61 | si.get(num_te_types_);
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| 62 | si.get(ni_);
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| 63 | si.get(nj_);
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| 64 | si.get(nx_);
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| 65 | si.get(ny_);
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| 66 | int committed; si.get(committed); committed_ = (bool) committed;
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| 67 | int active; si.get(active); active_ = (bool) active;
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| 68 | si.get(next_orbital_);
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| 69 |
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| 70 | nxy_ = nx_ * ny_;
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| 71 | blksize_ = nxy_*sizeof(double);
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| 72 | blocksize_ = blksize_*num_te_types_;
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| 73 | }
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| 74 |
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| 75 | R12IntsAcc::~R12IntsAcc()
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| 76 | {
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| 77 | deactivate();
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| 78 | }
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| 79 |
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| 80 | void R12IntsAcc::save_data_state(StateOut& so)
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| 81 | {
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| 82 | so.put(num_te_types_);
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| 83 | so.put(ni_);
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| 84 | so.put(nj_);
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| 85 | so.put(nx_);
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| 86 | so.put(ny_);
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| 87 | so.put((int)committed_);
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| 88 | so.put((int)active_);
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| 89 | so.put(next_orbital_);
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| 90 | }
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| 91 |
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| 92 | void
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| 93 | R12IntsAcc::commit()
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| 94 | {
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| 95 | if (!committed_)
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| 96 | committed_ = true;
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| 97 | else
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| 98 | throw std::runtime_error("R12IntsAcc::commit() -- accumulator has already been committed");
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| 99 | activate();
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| 100 | }
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| 101 |
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| 102 | void
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| 103 | R12IntsAcc::activate()
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| 104 | {
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| 105 | if (active_)
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| 106 | throw std::runtime_error("R12IntsAcc::activate() -- accumulator is already active");
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| 107 | if (is_committed())
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| 108 | active_ = true;
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| 109 | else
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| 110 | throw std::runtime_error("R12IntsAcc::activate() -- accumulator hasn't been committed yet");
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| 111 | }
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| 112 |
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| 113 | void
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| 114 | R12IntsAcc::deactivate()
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| 115 | {
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| 116 | active_ = false;
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| 117 | }
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| 118 |
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| 119 | int R12IntsAcc::next_orbital() const
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| 120 | {
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| 121 | return next_orbital_;
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| 122 | }
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| 123 |
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| 124 | void R12IntsAcc::inc_next_orbital(int ni)
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| 125 | {
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| 126 | next_orbital_ += ni;
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| 127 | }
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| 128 |
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| 129 | int
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| 130 | R12IntsAcc::tasks_with_access(vector<int>& twa_map) const
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| 131 | {
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| 132 | int nproc = ntasks();
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| 133 |
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| 134 | // Compute the number of tasks that have full access to the integrals
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| 135 | // and split the work among them
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| 136 | int nproc_with_ints = 0;
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| 137 | for(int proc=0;proc<nproc;proc++)
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| 138 | if (has_access(proc)) nproc_with_ints++;
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| 139 |
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| 140 | twa_map.resize(nproc);
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| 141 | int count = 0;
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| 142 | for(int proc=0;proc<nproc;proc++)
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| 143 | if (has_access(proc)) {
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| 144 | twa_map[proc] = count;
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| 145 | count++;
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| 146 | }
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| 147 | else
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| 148 | twa_map[proc] = -1;
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| 149 |
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| 150 | return nproc_with_ints;
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| 151 | }
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| 152 |
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| 153 | ///////////////////////////////////////////////////////////////
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| 154 |
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| 155 | // Local Variables:
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| 156 | // mode: c++
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| 157 | // c-file-style: "CLJ"
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| 158 | // End:
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