| 1 | //
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| 2 | // mp2r12_energy.cc
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| 3 | //
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| 4 | // Copyright (C) 2003 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 __GNUG__
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| 29 | #pragma implementation
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| 30 | #endif
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| 31 |
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| 32 | #include <ostream>
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| 33 | #include <fstream>
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| 34 | #include <sstream>
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| 35 | #include <stdexcept>
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| 36 | #include <util/misc/string.h>
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| 37 | #include <util/misc/formio.h>
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| 38 | #include <util/misc/timer.h>
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| 39 | #include <util/ref/ref.h>
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| 40 | #include <math/scmat/local.h>
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| 41 | #include <chemistry/qc/mbpt/bzerofast.h>
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| 42 | #include <chemistry/qc/mbptr12/mp2r12_energy.h>
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| 43 | #include <chemistry/qc/mbptr12/pairiter.h>
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| 44 | #include <chemistry/qc/mbptr12/vxb_eval_info.h>
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| 45 | #include <chemistry/qc/mbptr12/svd.h>
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| 46 | #include <chemistry/qc/mbptr12/print_scmat_norms.h>
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| 47 |
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| 48 | using namespace std;
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| 49 | using namespace sc;
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| 50 | using namespace sc::exp;
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| 51 |
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| 52 | inline int max(int a,int b) { return (a > b) ? a : b;}
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| 53 |
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| 54 | #define USE_INVERT 0
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| 55 |
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| 56 | /*-------------
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| 57 | MP2R12Energy
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| 58 | -------------*/
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| 59 | static ClassDesc MP2R12Energy_cd(
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| 60 | typeid(MP2R12Energy),"MP2R12Energy",1,"virtual public SavableState",
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| 61 | 0, 0, create<MP2R12Energy>);
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| 62 |
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| 63 | MP2R12Energy::MP2R12Energy(Ref<R12IntEval>& r12eval, LinearR12::StandardApproximation stdapp, int debug)
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| 64 | {
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| 65 | r12eval_ = r12eval;
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| 66 | stdapprox_ = stdapp;
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| 67 | if (debug >= 0)
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| 68 | debug_ = debug;
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| 69 | else
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| 70 | debug_ = 0;
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| 71 | evaluated_ = false;
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| 72 |
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| 73 | init_();
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| 74 | }
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| 75 |
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| 76 | void
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| 77 | MP2R12Energy::init_()
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| 78 | {
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| 79 |
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| 80 | RefSCDimension dim_oo_aa = r12eval_->dim_oo_aa();
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| 81 | RefSCDimension dim_oo_ab = r12eval_->dim_oo_ab();
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| 82 | Ref<SCMatrixKit> kit = r12eval_->r12info()->matrixkit();
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| 83 | er12_aa_ = kit->vector(dim_oo_aa);
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| 84 | er12_ab_ = kit->vector(dim_oo_ab);
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| 85 | emp2r12_aa_ = kit->vector(dim_oo_aa);
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| 86 | emp2r12_ab_ = kit->vector(dim_oo_ab);
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| 87 |
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| 88 | RefSCDimension dim_vv_aa = r12eval_->dim_vv_aa();
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| 89 | RefSCDimension dim_vv_ab = r12eval_->dim_vv_ab();
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| 90 | Caa_ = kit->matrix(dim_oo_aa, dim_oo_aa);
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| 91 | Cab_ = kit->matrix(dim_oo_ab, dim_oo_ab);
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| 92 |
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| 93 | }
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| 94 |
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| 95 | MP2R12Energy::MP2R12Energy(StateIn& si) : SavableState(si)
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| 96 | {
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| 97 | r12eval_ << SavableState::restore_state(si);
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| 98 |
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| 99 | init_();
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| 100 |
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| 101 | er12_aa_.restore(si);
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| 102 | er12_ab_.restore(si);
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| 103 | emp2r12_aa_.restore(si);
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| 104 | emp2r12_ab_.restore(si);
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| 105 |
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| 106 | Caa_.restore(si);
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| 107 | Cab_.restore(si);
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| 108 |
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| 109 | int stdapprox;
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| 110 | si.get(stdapprox);
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| 111 | stdapprox_ = (LinearR12::StandardApproximation) stdapprox;
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| 112 | si.get(debug_);
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| 113 | int evaluated;
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| 114 | si.get(evaluated);
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| 115 | evaluated_ = (bool) evaluated;
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| 116 | }
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| 117 |
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| 118 | MP2R12Energy::~MP2R12Energy()
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| 119 | {
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| 120 | r12eval_ = 0;
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| 121 | }
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| 122 |
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| 123 | void MP2R12Energy::save_data_state(StateOut& so)
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| 124 | {
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| 125 | SavableState::save_state(r12eval_.pointer(),so);
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| 126 |
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| 127 | er12_aa_.save(so);
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| 128 | er12_ab_.save(so);
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| 129 | emp2r12_aa_.save(so);
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| 130 | emp2r12_ab_.save(so);
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| 131 |
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| 132 | Caa_.save(so);
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| 133 | Cab_.save(so);
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| 134 |
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| 135 | so.put((int)stdapprox_);
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| 136 | so.put(debug_);
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| 137 | so.put((int)evaluated_);
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| 138 | }
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| 139 |
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| 140 | void MP2R12Energy::obsolete()
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| 141 | {
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| 142 | evaluated_ = false;
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| 143 | }
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| 144 |
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| 145 | Ref<R12IntEval> MP2R12Energy::r12eval() const { return r12eval_; };
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| 146 | bool MP2R12Energy::ebc() const { return ebc_; };
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| 147 | bool MP2R12Energy::gbc() const { return r12eval_->gbc(); };
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| 148 | LinearR12::StandardApproximation MP2R12Energy::stdapp() const { return stdapprox_; };
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| 149 | void MP2R12Energy::set_debug(int debug) { debug_ = debug; };
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| 150 | int MP2R12Energy::get_debug() const { return debug_; };
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| 151 |
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| 152 | double MP2R12Energy::energy()
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| 153 | {
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| 154 | double value = emp2tot_aa_() + emp2tot_ab_() + er12tot_aa_() + er12tot_ab_();
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| 155 | return value;
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| 156 | }
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| 157 |
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| 158 | double MP2R12Energy::emp2tot_aa_() const
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| 159 | {
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| 160 | RefSCVector emp2_aa = r12eval_->emp2_aa();
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| 161 | int nij = emp2_aa.dim().n();
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| 162 | double value = 0;
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| 163 | for(int ij=0; ij<nij; ij++)
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| 164 | value += emp2_aa.get_element(ij);
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| 165 |
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| 166 | return value;
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| 167 | }
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| 168 |
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| 169 | double MP2R12Energy::emp2tot_ab_() const
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| 170 | {
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| 171 | RefSCVector emp2_ab = r12eval_->emp2_ab();
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| 172 | int nij = emp2_ab.dim().n();
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| 173 | double value = 0;
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| 174 | for(int ij=0; ij<nij; ij++)
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| 175 | value += emp2_ab.get_element(ij);
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| 176 |
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| 177 | return value;
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| 178 | }
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| 179 |
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| 180 | double MP2R12Energy::er12tot_aa_()
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| 181 | {
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| 182 | compute();
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| 183 | int nij = er12_aa_.dim().n();
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| 184 | double value = 0;
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| 185 | for(int ij=0; ij<nij; ij++)
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| 186 | value += er12_aa_.get_element(ij);
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| 187 |
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| 188 | return value;
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| 189 | }
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| 190 |
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| 191 | double MP2R12Energy::er12tot_ab_()
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| 192 | {
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| 193 | compute();
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| 194 | int nij = er12_ab_.dim().n();
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| 195 | double value = 0;
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| 196 | for(int ij=0; ij<nij; ij++)
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| 197 | value += er12_ab_.get_element(ij);
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| 198 |
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| 199 | return value;
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| 200 | }
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| 201 |
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| 202 | void MP2R12Energy::compute()
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| 203 | {
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| 204 | if (evaluated_)
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| 205 | return;
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| 206 |
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| 207 | Ref<R12IntEvalInfo> r12info = r12eval_->r12info();
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| 208 | Ref<MessageGrp> msg = r12info->msg();
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| 209 | const int me = msg->me();
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| 210 | const int ntasks = msg->n();
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| 211 |
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| 212 | const bool ebc = r12eval_->ebc();
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| 213 | const bool follow_ks_ebcfree = r12eval_->follow_ks_ebcfree();
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| 214 |
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| 215 | //
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| 216 | // Evaluate pair energies:
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| 217 | // distribute workload among nodes by pair index
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| 218 | //
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| 219 |
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| 220 | // Need eigenvalues
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| 221 | const int nocc = r12info->nocc();
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| 222 | const int nfzc = r12info->nfzc();
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| 223 | const int nocc_act = r12info->nocc_act();
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| 224 | const int nvir_act = r12info->nvir_act();
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| 225 | RefDiagSCMatrix evalmat = r12eval_->evals();
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| 226 | vector<double> evals_act_occ(nocc_act);
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| 227 | vector<double> evals_act_vir(nvir_act);
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| 228 | for(int i=nfzc; i<nocc; i++)
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| 229 | evals_act_occ[i-nfzc] = evalmat(i);
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| 230 | for(int i=0; i<nvir_act; i++)
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| 231 | evals_act_vir[i] = evalmat(i+nocc);
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| 232 | evalmat = 0;
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| 233 |
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| 234 | // Get the intermediates
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| 235 | RefSCMatrix Vaa = r12eval_->V_aa();
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| 236 | RefSCMatrix Xaa = r12eval_->X_aa();
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| 237 | RefSymmSCMatrix Baa = r12eval_->B_aa();
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| 238 | RefSCMatrix Aaa = r12eval_->A_aa();
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| 239 | RefSCMatrix Vab = r12eval_->V_ab();
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| 240 | RefSCMatrix Xab = r12eval_->X_ab();
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| 241 | RefSymmSCMatrix Bab = r12eval_->B_ab();
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| 242 | RefSCMatrix Aab = r12eval_->A_ab();
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| 243 | RefSCMatrix Ac_aa, Ac_ab;
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| 244 | if (follow_ks_ebcfree) {
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| 245 | Ac_aa = r12eval_->Ac_aa();
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| 246 | Ac_ab = r12eval_->Ac_ab();
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| 247 | }
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| 248 | RefSCVector emp2_aa = r12eval_->emp2_aa();
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| 249 | RefSCVector emp2_ab = r12eval_->emp2_ab();
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| 250 |
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| 251 | // Prepare total and R12 pairs
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| 252 | Ref<SCMatrixKit> localkit = Vaa.kit();
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| 253 | RefSCDimension dim_oo_aa = r12eval_->dim_oo_aa();
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| 254 | RefSCDimension dim_oo_ab = r12eval_->dim_oo_ab();
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| 255 | int naa = dim_oo_aa.n();
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| 256 | int nab = dim_oo_ab.n();
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| 257 | emp2r12_aa_ = localkit->vector(dim_oo_aa);
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| 258 | emp2r12_ab_ = localkit->vector(dim_oo_ab);
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| 259 | er12_aa_ = localkit->vector(dim_oo_aa);
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| 260 | er12_ab_ = localkit->vector(dim_oo_ab);
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| 261 | double* er12_aa_vec = new double[naa];
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| 262 | double* er12_ab_vec = new double[nab];
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| 263 | bzerofast(er12_aa_vec,naa);
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| 264 | bzerofast(er12_ab_vec,nab);
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| 265 |
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| 266 | //
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| 267 | // Alpha-alpha pairs
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| 268 | //
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| 269 | if (naa > 0) {
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| 270 | if (debug_ > 0) {
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| 271 | print_scmat_norms(Vaa,"Alpha-alpha V matrix");
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| 272 | print_scmat_norms(Baa,"Alpha-alpha MP2-R12/A B matrix");
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| 273 | if (ebc == false)
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| 274 | print_scmat_norms(Aaa,"Alpha-alpha A matrix");
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| 275 | }
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| 276 | if (debug_ > 1) {
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| 277 | Vaa.print("Alpha-alpha V matrix");
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| 278 | Baa.print("Alpha-alpha MP2-R12/A B matrix");
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| 279 | if (ebc == false)
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| 280 | Aaa.print("Alpha-alpha A matrix");
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| 281 | }
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| 282 |
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| 283 | // Allocate the B matrix:
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| 284 | // 1) in MP2-R12/A the B matrix is the same for all pairs
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| 285 | // 2) int MP2-R12/A' the B matrix is pair-specific
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| 286 | RefSymmSCMatrix Baa_ij = Baa.clone();
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| 287 | if (stdapprox_ == LinearR12::StdApprox_A) {
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| 288 | #if USE_INVERT
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| 289 | Baa_ij->assign(Baa);
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| 290 | Baa_ij->gen_invert_this();
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| 291 | if (debug_ > 0)
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| 292 | print_scmat_norms(Baa_ij,"Inverse alpha-alpha MP2-R12/A B matrix");
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| 293 | if (debug_ > 1)
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| 294 | Baa_ij.print("Inverse alpha-alpha MP2-R12/A B matrix");
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| 295 | #else
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| 296 | // solve B * C = V
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| 297 | RefSCMatrix Caa_kl_by_ij = Caa_.clone();
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| 298 | sc::exp::lapack_linsolv_symmnondef(Baa, Caa_kl_by_ij, Vaa);
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| 299 | Caa_kl_by_ij = Caa_kl_by_ij.t();
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| 300 | Caa_.assign(Caa_kl_by_ij); Caa_kl_by_ij = 0;
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| 301 | Caa_.scale(-1.0);
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| 302 | #endif
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| 303 | }
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| 304 |
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| 305 | int ij=0;
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| 306 | for(int i=0; i<nocc_act; i++)
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| 307 | for(int j=0; j<i; j++, ij++) {
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| 308 |
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| 309 | if (ij%ntasks != me)
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| 310 | continue;
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| 311 |
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| 312 | RefSCVector Vaa_ij = Vaa.get_column(ij);
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| 313 |
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| 314 | // In MP2-R12/A' matrices B are pair-specific:
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| 315 | // Form B(ij)kl,ow = Bkl,ow + 1/2(ek + el + eo + ew - 2ei - 2ej)Xkl,ow
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| 316 | if (stdapprox_ == LinearR12::StdApprox_Ap) {
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| 317 | Baa_ij.assign(Baa);
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| 318 | int kl=0;
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| 319 | for(int k=0; k<nocc_act; k++)
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| 320 | for(int l=0; l<k; l++, kl++) {
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| 321 | int ow=0;
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| 322 | for(int o=0; o<nocc_act; o++)
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| 323 | for(int w=0; w<o; w++, ow++) {
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| 324 |
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| 325 | if (ow > kl)
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| 326 | continue;
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| 327 |
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| 328 | double fx = 0.5 * (evals_act_occ[k] + evals_act_occ[l] + evals_act_occ[o] + evals_act_occ[w]
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| 329 | - 2.0*evals_act_occ[i] - 2.0*evals_act_occ[j]) *
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| 330 | Xaa.get_element(kl,ow);
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| 331 |
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| 332 | Baa_ij.accumulate_element(kl,ow,fx);
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| 333 |
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| 334 | // If EBC is not assumed add Akl,cd*Acd,ow/(ec+ed-ei-ej)
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| 335 | if (ebc == false) {
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| 336 | double fy = 0.0;
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| 337 | int cd=0;
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| 338 | if (follow_ks_ebcfree) {
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| 339 | for(int c=0; c<nvir_act; c++)
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| 340 | for(int d=0; d<c; d++, cd++) {
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| 341 | fy -= 0.5 * (Aaa.get_element(kl,cd)*Ac_aa.get_element(ow,cd) + Ac_aa.get_element(kl,cd)*Aaa.get_element(ow,cd))/(evals_act_vir[c] + evals_act_vir[d]
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| 342 | - evals_act_occ[i] - evals_act_occ[j]);
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| 343 | }
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| 344 | }
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| 345 | else {
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| 346 | for(int c=0; c<nvir_act; c++)
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| 347 | for(int d=0; d<c; d++, cd++) {
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| 348 | fy -= Aaa.get_element(kl,cd)*Aaa.get_element(ow,cd)/(evals_act_vir[c] + evals_act_vir[d]
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| 349 | - evals_act_occ[i] - evals_act_occ[j]);
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| 350 | }
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| 351 | }
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| 352 |
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| 353 | Baa_ij.accumulate_element(kl,ow,fy);
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| 354 | }
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| 355 |
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| 356 | }
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| 357 | }
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| 358 |
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| 359 | std::ostringstream oss;
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| 360 | oss << "Alpha-alpha MP2-R12/A' B(ij=" << i << "," << j << ") matrix";
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| 361 | std::string label(oss.str());
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| 362 |
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| 363 | if (debug_ > 0)
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| 364 | print_scmat_norms(Baa_ij,label);
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| 365 | if (debug_ > 1)
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| 366 | Baa_ij.print(label.c_str());
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| 367 |
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| 368 | #if USE_INVERT
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| 369 | Baa_ij->gen_invert_this();
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| 370 | std::string invlabel("Inverse "); invlabel += label;
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| 371 | if (debug_ > 0)
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| 372 | print_scmat_norms(Baa_ij,invlavel);
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| 373 | if (debug_ > 1)
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| 374 | Baa_ij.print(invlabel.c_str());
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| 375 | #endif
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| 376 |
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| 377 | }
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| 378 |
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| 379 | #if USE_INVERT
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| 380 | // The r12 amplitudes B^-1 * V
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| 381 | RefSCVector Cij = -1.0*(Baa_ij * Vaa_ij);
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|---|
| 382 | const int nkl = Cij.dim().n();
|
|---|
| 383 | for(int kl=0; kl<nkl; kl++)
|
|---|
| 384 | Caa_.set_element(ij,kl,Cij.get_element(kl));
|
|---|
| 385 | #else
|
|---|
| 386 | RefSCVector Cij = Vaa_ij.clone();
|
|---|
| 387 | if (stdapprox_ == LinearR12::StdApprox_A) {
|
|---|
| 388 | double* v = new double[Cij.n()];
|
|---|
| 389 | Caa_.get_row(ij).convert(v);
|
|---|
| 390 | Cij.assign(v);
|
|---|
| 391 | delete[] v;
|
|---|
| 392 | }
|
|---|
| 393 | else {
|
|---|
| 394 | // solve B * C = V
|
|---|
| 395 | Cij = Vaa_ij.clone();
|
|---|
| 396 | sc::exp::lapack_linsolv_symmnondef(Baa_ij, Cij, Vaa_ij);
|
|---|
| 397 | Cij.scale(-1.0);
|
|---|
| 398 | const int nkl = Cij.dim().n();
|
|---|
| 399 | for(int kl=0; kl<nkl; kl++)
|
|---|
| 400 | Caa_.set_element(ij,kl,Cij.get_element(kl));
|
|---|
| 401 | }
|
|---|
| 402 | #endif
|
|---|
| 403 | double eaa_ij = 2.0*Vaa_ij.dot(Cij);
|
|---|
| 404 | er12_aa_vec[ij] = eaa_ij;
|
|---|
| 405 | }
|
|---|
| 406 | Baa_ij = 0;
|
|---|
| 407 | msg->sum(er12_aa_vec,naa,0,-1);
|
|---|
| 408 | er12_aa_->assign(er12_aa_vec);
|
|---|
| 409 | emp2r12_aa_->assign(emp2_aa);
|
|---|
| 410 | emp2r12_aa_->accumulate(er12_aa_);
|
|---|
| 411 | delete[] er12_aa_vec;
|
|---|
| 412 | }
|
|---|
| 413 | if (debug_ > 0)
|
|---|
| 414 | print_scmat_norms(Caa_,"Alpha-alpha R12 amplitudes");
|
|---|
| 415 |
|
|---|
| 416 | //
|
|---|
| 417 | // Alpha-beta pairs
|
|---|
| 418 | //
|
|---|
| 419 | if (nab > 0) {
|
|---|
| 420 | if (debug_ > 0) {
|
|---|
| 421 | print_scmat_norms(Vab,"Alpha-beta V matrix");
|
|---|
| 422 | print_scmat_norms(Bab,"Alpha-beta MP2-R12/A B matrix");
|
|---|
| 423 | if (ebc == false)
|
|---|
| 424 | print_scmat_norms(Aab,"Alpha-beta A matrix");
|
|---|
| 425 | }
|
|---|
| 426 | if (debug_ > 1) {
|
|---|
| 427 | Vab.print("Alpha-beta V matrix");
|
|---|
| 428 | Bab.print("Alpha-beta MP2-R12/A B matrix");
|
|---|
| 429 | if (ebc == false)
|
|---|
| 430 | Aab.print("Alpha-beta A matrix");
|
|---|
| 431 | }
|
|---|
| 432 |
|
|---|
| 433 | RefSymmSCMatrix Bab_ij = Bab.clone();
|
|---|
| 434 | // In MP2-R12/A the B matrix is the same for all pairs
|
|---|
| 435 | if (stdapprox_ == LinearR12::StdApprox_A) {
|
|---|
| 436 | #if USE_INVERT
|
|---|
| 437 | Bab_ij.assign(Bab);
|
|---|
| 438 | Bab_ij->gen_invert_this();
|
|---|
| 439 | if (debug_ > 0)
|
|---|
| 440 | print_scmat_norms(Bab_ij,"Inverse alpha-beta MP2-R12/A B matrix");
|
|---|
| 441 | if (debug_ > 1)
|
|---|
| 442 | Bab_ij.print("Inverse alpha-beta MP2-R12/A B matrix");
|
|---|
| 443 | #else
|
|---|
| 444 | // solve B * C = V
|
|---|
| 445 | RefSCMatrix Cab_kl_by_ij = Cab_.clone();
|
|---|
| 446 | sc::exp::lapack_linsolv_symmnondef(Bab, Cab_kl_by_ij, Vab);
|
|---|
| 447 | Cab_kl_by_ij = Cab_kl_by_ij.t();
|
|---|
| 448 | Cab_.assign(Cab_kl_by_ij); Cab_kl_by_ij = 0;
|
|---|
| 449 | Cab_.scale(-1.0);
|
|---|
| 450 | #endif
|
|---|
| 451 | }
|
|---|
| 452 |
|
|---|
| 453 | int ij=0;
|
|---|
| 454 | for(int i=0; i<nocc_act; i++)
|
|---|
| 455 | for(int j=0; j<nocc_act; j++, ij++) {
|
|---|
| 456 |
|
|---|
| 457 | if (ij%ntasks != me)
|
|---|
| 458 | continue;
|
|---|
| 459 |
|
|---|
| 460 | RefSCVector Vab_ij = Vab.get_column(ij);
|
|---|
| 461 |
|
|---|
| 462 | // In MP2-R12/A' matrices B are pair-specific:
|
|---|
| 463 | // Form B(ij)kl,ow = Bkl,ow + 1/2(ek + el + eo + ew - 2ei - 2ej)Xkl,ow
|
|---|
| 464 | if (stdapprox_ == LinearR12::StdApprox_Ap) {
|
|---|
| 465 | Bab_ij.assign(Bab);
|
|---|
| 466 | int kl=0;
|
|---|
| 467 | for(int k=0; k<nocc_act; k++)
|
|---|
| 468 | for(int l=0; l<nocc_act; l++, kl++) {
|
|---|
| 469 | int ow=0;
|
|---|
| 470 | for(int o=0; o<nocc_act; o++)
|
|---|
| 471 | for(int w=0; w<nocc_act; w++, ow++) {
|
|---|
| 472 |
|
|---|
| 473 | if (ow > kl)
|
|---|
| 474 | continue;
|
|---|
| 475 |
|
|---|
| 476 | double fx = 0.5 * (evals_act_occ[k] + evals_act_occ[l] + evals_act_occ[o] + evals_act_occ[w]
|
|---|
| 477 | - 2.0*evals_act_occ[i] - 2.0*evals_act_occ[j]) *
|
|---|
| 478 | Xab.get_element(kl,ow);
|
|---|
| 479 | Bab_ij.accumulate_element(kl,ow,fx);
|
|---|
| 480 |
|
|---|
| 481 | // If EBC is not assumed add Akl,cd*Acd,ow/(ec+ed-ei-ej)
|
|---|
| 482 | if (ebc == false) {
|
|---|
| 483 | double fy = 0.0;
|
|---|
| 484 | int cd=0;
|
|---|
| 485 | if (follow_ks_ebcfree) {
|
|---|
| 486 | for(int c=0; c<nvir_act; c++)
|
|---|
| 487 | for(int d=0; d<nvir_act; d++, cd++) {
|
|---|
| 488 | fy -= 0.5 * (Aab.get_element(kl,cd)*Ac_ab.get_element(ow,cd) + Ac_ab.get_element(kl,cd)*Aab.get_element(ow,cd))/(evals_act_vir[c] + evals_act_vir[d]
|
|---|
| 489 | - evals_act_occ[i] - evals_act_occ[j]);
|
|---|
| 490 | }
|
|---|
| 491 | }
|
|---|
| 492 | else {
|
|---|
| 493 | for(int c=0; c<nvir_act; c++)
|
|---|
| 494 | for(int d=0; d<nvir_act; d++, cd++) {
|
|---|
| 495 | fy -= Aab.get_element(kl,cd)*Aab.get_element(ow,cd)/(evals_act_vir[c] + evals_act_vir[d]
|
|---|
| 496 | - evals_act_occ[i] - evals_act_occ[j]);
|
|---|
| 497 | }
|
|---|
| 498 | }
|
|---|
| 499 |
|
|---|
| 500 | Bab_ij.accumulate_element(kl,ow,fy);
|
|---|
| 501 | }
|
|---|
| 502 |
|
|---|
| 503 | }
|
|---|
| 504 | }
|
|---|
| 505 |
|
|---|
| 506 | std::ostringstream oss;
|
|---|
| 507 | oss << "Alpha-beta MP2-R12/A' B(ij=" << i << "," << j << ") matrix";
|
|---|
| 508 | std::string label(oss.str());
|
|---|
| 509 |
|
|---|
| 510 | if (debug_ > 0)
|
|---|
| 511 | print_scmat_norms(Bab_ij,label);
|
|---|
| 512 | if (debug_ > 1)
|
|---|
| 513 | Bab_ij.print(label.c_str());
|
|---|
| 514 |
|
|---|
| 515 | #if USE_INVERT
|
|---|
| 516 | Bab_ij->gen_invert_this();
|
|---|
| 517 | std::string invlabel("Inverse "); invlabel += label;
|
|---|
| 518 | if (debug_ > 0)
|
|---|
| 519 | print_scmat_norms(Bab_ij,invlavel);
|
|---|
| 520 | if (debug_ > 1)
|
|---|
| 521 | Bab_ij.print(invlabel.c_str());
|
|---|
| 522 | #endif
|
|---|
| 523 |
|
|---|
| 524 | }
|
|---|
| 525 |
|
|---|
| 526 | #if USE_INVERT
|
|---|
| 527 | // the r12 amplitudes B^-1 * V
|
|---|
| 528 | RefSCVector Cij = -1.0*(Bab_ij * Vab_ij);
|
|---|
| 529 | const int nkl = Cij.dim().n();
|
|---|
| 530 | for(int kl=0; kl<nkl; kl++)
|
|---|
| 531 | Cab_.set_element(ij,kl,Cij.get_element(kl));
|
|---|
| 532 | #else
|
|---|
| 533 | RefSCVector Cij = Vab_ij.clone();
|
|---|
| 534 | if (stdapprox_ == LinearR12::StdApprox_A) {
|
|---|
| 535 | double* v = new double[Cij.n()];
|
|---|
| 536 | Cab_.get_row(ij).convert(v);
|
|---|
| 537 | Cij.assign(v);
|
|---|
| 538 | delete[] v;
|
|---|
| 539 | }
|
|---|
| 540 | else {
|
|---|
| 541 | // solve B * C = V
|
|---|
| 542 | Cij = Vab_ij.clone();
|
|---|
| 543 | sc::exp::lapack_linsolv_symmnondef(Bab_ij, Cij, Vab_ij);
|
|---|
| 544 | Cij.scale(-1.0);
|
|---|
| 545 | const int nkl = Cij.dim().n();
|
|---|
| 546 | for(int kl=0; kl<nkl; kl++)
|
|---|
| 547 | Cab_.set_element(ij,kl,Cij.get_element(kl));
|
|---|
| 548 | }
|
|---|
| 549 | #endif
|
|---|
| 550 | double eab_ij = 1.0*Vab_ij.dot(Cij);
|
|---|
| 551 | er12_ab_vec[ij] = eab_ij;
|
|---|
| 552 | }
|
|---|
| 553 | Bab_ij=0;
|
|---|
| 554 | msg->sum(er12_ab_vec,nab,0,-1);
|
|---|
| 555 | er12_ab_->assign(er12_ab_vec);
|
|---|
| 556 | emp2r12_ab_->assign(emp2_ab);
|
|---|
| 557 | emp2r12_ab_->accumulate(er12_ab_);
|
|---|
| 558 | delete[] er12_ab_vec;
|
|---|
| 559 | }
|
|---|
| 560 | if (debug_ > 0)
|
|---|
| 561 | print_scmat_norms(Cab_,"Alpha-beta R12 amplitudes");
|
|---|
| 562 |
|
|---|
| 563 | evaluated_ = true;
|
|---|
| 564 |
|
|---|
| 565 | return;
|
|---|
| 566 | }
|
|---|
| 567 |
|
|---|
| 568 | static void print_psi_values(std::ostream& fout, const SCVector3& r1, const SCVector3& r2, double phi_0, double phi_1_mp2, double phi_1_r12)
|
|---|
| 569 | {
|
|---|
| 570 | fout << scprintf("%9.5lf %9.5lf %9.5lf %9.5lf %9.5lf %9.5lf %12.8lf %12.8lf %12.8lf",
|
|---|
| 571 | r1.x(),r1.y(),r1.z(),r2.x(),r2.y(),r2.z(),phi_0,phi_1_mp2,phi_1_r12) << endl;
|
|---|
| 572 | }
|
|---|
| 573 |
|
|---|
| 574 | double
|
|---|
| 575 | MP2R12Energy::compute_pair_function_aa(int ij, const SCVector3& r1, const SCVector3& r2)
|
|---|
| 576 | {
|
|---|
| 577 | Ref<R12Amplitudes> Amps = r12eval_->amps();
|
|---|
| 578 | RefSCMatrix T2aa = Amps->T2_aa();
|
|---|
| 579 | RefSCMatrix Rvv_aa = Amps->Rvv_aa();
|
|---|
| 580 | RefSCMatrix Roo_aa = Amps->Roo_aa();
|
|---|
| 581 | RefSCMatrix Rvo_aa = Amps->Rvo_aa();
|
|---|
| 582 | RefSCMatrix Rxo_aa = Amps->Rxo_aa();
|
|---|
| 583 |
|
|---|
| 584 | Ref<SCMatrixKit> localkit = new LocalSCMatrixKit;
|
|---|
| 585 | RefSCMatrix Caa = localkit->matrix(Caa_.rowdim(),Caa_.coldim());
|
|---|
| 586 | double* caa = new double[Caa_.rowdim().n()*Caa_.coldim().n()];
|
|---|
| 587 | Caa_.convert(caa);
|
|---|
| 588 | Caa.assign(caa);
|
|---|
| 589 | delete[] caa;
|
|---|
| 590 | RefSCMatrix Cvv = Caa * Rvv_aa;
|
|---|
| 591 | RefSCMatrix Coo = Caa * Roo_aa;
|
|---|
| 592 | RefSCMatrix Cov = Caa * Rvo_aa;
|
|---|
| 593 | RefSCMatrix Cox = Caa * Rxo_aa;
|
|---|
| 594 |
|
|---|
| 595 | Ref<R12IntEvalInfo> r12info = r12eval_->r12info();
|
|---|
| 596 | Ref<MOIndexSpace> act_vir_space = r12info->act_vir_space();
|
|---|
| 597 | Ref<MOIndexSpace> act_occ_space = r12info->act_occ_space();
|
|---|
| 598 | Ref<MOIndexSpace> occ_space = r12info->occ_space();
|
|---|
| 599 | Ref<MOIndexSpace> ribs_space = r12info->ribs_space();
|
|---|
| 600 |
|
|---|
| 601 | RefSCVector phi_aa = compute_2body_values_(true,act_occ_space,act_occ_space,r1,r2);
|
|---|
| 602 | RefSCVector phi_vv = compute_2body_values_(true,act_vir_space,act_vir_space,r1,r2);
|
|---|
| 603 | RefSCVector phi_oo = compute_2body_values_(true,occ_space,occ_space,r1,r2);
|
|---|
| 604 | RefSCVector phi_ov = compute_2body_values_(true,occ_space,act_vir_space,r1,r2);
|
|---|
| 605 | RefSCVector phi_ox = compute_2body_values_(true,occ_space,ribs_space,r1,r2);
|
|---|
| 606 |
|
|---|
| 607 | double phi_t2 = T2aa.get_row(ij).dot(phi_vv);
|
|---|
| 608 |
|
|---|
| 609 | SCVector3 r12 = r1 - r2;
|
|---|
| 610 | const double dist12 = r12.norm();
|
|---|
| 611 | double phi_r12;
|
|---|
| 612 | phi_r12 = 0.5 * Caa.get_row(ij).dot(phi_aa) * dist12;
|
|---|
| 613 | phi_r12 -= 0.5 * Cvv.get_row(ij).dot(phi_vv);
|
|---|
| 614 | phi_r12 -= 0.5 * Coo.get_row(ij).dot(phi_oo);
|
|---|
| 615 | phi_r12 -= 1.0 * Cov.get_row(ij).dot(phi_ov);
|
|---|
| 616 | phi_r12 -= 1.0 * Cox.get_row(ij).dot(phi_ox);
|
|---|
| 617 |
|
|---|
| 618 | print_psi_values(ExEnv::out0(),r1,r2,phi_aa.get_element(ij),phi_t2,phi_r12);
|
|---|
| 619 |
|
|---|
| 620 | return phi_t2 + phi_r12;
|
|---|
| 621 | }
|
|---|
| 622 |
|
|---|
| 623 | void
|
|---|
| 624 | MP2R12Energy::compute_pair_function_aa(int ij, const Ref<TwoBodyGrid>& tbgrid)
|
|---|
| 625 | {
|
|---|
| 626 | Ref<R12Amplitudes> Amps = r12eval_->amps();
|
|---|
| 627 | RefSCMatrix T2aa = Amps->T2_aa();
|
|---|
| 628 | RefSCMatrix Rvv_aa = Amps->Rvv_aa();
|
|---|
| 629 | RefSCMatrix Roo_aa = Amps->Roo_aa();
|
|---|
| 630 | RefSCMatrix Rvo_aa = Amps->Rvo_aa();
|
|---|
| 631 | RefSCMatrix Rxo_aa = Amps->Rxo_aa();
|
|---|
| 632 |
|
|---|
| 633 | Ref<SCMatrixKit> localkit = new LocalSCMatrixKit;
|
|---|
| 634 | RefSCMatrix Caa = localkit->matrix(Caa_.rowdim(),Caa_.coldim());
|
|---|
| 635 | double* caa = new double[Caa_.rowdim().n()*Caa_.coldim().n()];
|
|---|
| 636 | Caa_.convert(caa);
|
|---|
| 637 | Caa.assign(caa);
|
|---|
| 638 | delete[] caa;
|
|---|
| 639 | RefSCMatrix Cvv = Caa * Rvv_aa;
|
|---|
| 640 | RefSCMatrix Coo = Caa * Roo_aa;
|
|---|
| 641 | RefSCMatrix Cov = Caa * Rvo_aa;
|
|---|
| 642 | RefSCMatrix Cox = Caa * Rxo_aa;
|
|---|
| 643 |
|
|---|
| 644 | Ref<R12IntEvalInfo> r12info = r12eval_->r12info();
|
|---|
| 645 | Ref<MOIndexSpace> act_vir_space = r12info->act_vir_space();
|
|---|
| 646 | Ref<MOIndexSpace> act_occ_space = r12info->act_occ_space();
|
|---|
| 647 | Ref<MOIndexSpace> occ_space = r12info->occ_space();
|
|---|
| 648 | Ref<MOIndexSpace> ribs_space = r12info->ribs_space();
|
|---|
| 649 |
|
|---|
| 650 | const int nelem = tbgrid->nelem();
|
|---|
| 651 | std::stringstream output_file_name;
|
|---|
| 652 | output_file_name << tbgrid->name() << ".ab.pair"
|
|---|
| 653 | << ij << ".txt";
|
|---|
| 654 | ofstream ofile(output_file_name.str().c_str());
|
|---|
| 655 |
|
|---|
| 656 | for(int i=0; i<nelem; i++) {
|
|---|
| 657 | RefSCVector phi_aa = compute_2body_values_(true,act_occ_space,act_occ_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
|
|---|
| 658 | RefSCVector phi_vv = compute_2body_values_(true,act_vir_space,act_vir_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
|
|---|
| 659 | RefSCVector phi_oo = compute_2body_values_(true,occ_space,occ_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
|
|---|
| 660 | RefSCVector phi_ov = compute_2body_values_(true,occ_space,act_vir_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
|
|---|
| 661 | RefSCVector phi_ox = compute_2body_values_(true,occ_space,ribs_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
|
|---|
| 662 |
|
|---|
| 663 | double phi_t2 = T2aa.get_row(ij).dot(phi_vv);
|
|---|
| 664 |
|
|---|
| 665 | SCVector3 r12 = tbgrid->xyz1(i) - tbgrid->xyz2(i);
|
|---|
| 666 | const double dist12 = r12.norm();
|
|---|
| 667 | double phi_r12;
|
|---|
| 668 | phi_r12 = 0.5 * Caa.get_row(ij).dot(phi_aa) * dist12;
|
|---|
| 669 | phi_r12 -= 0.5 * Cvv.get_row(ij).dot(phi_vv);
|
|---|
| 670 | phi_r12 -= 0.5 * Coo.get_row(ij).dot(phi_oo);
|
|---|
| 671 | phi_r12 -= 1.0 * Cov.get_row(ij).dot(phi_ov);
|
|---|
| 672 | phi_r12 -= 1.0 * Cox.get_row(ij).dot(phi_ox);
|
|---|
| 673 |
|
|---|
| 674 | print_psi_values(ofile,tbgrid->xyz1(i),tbgrid->xyz2(i),phi_aa.get_element(ij),phi_t2,phi_r12);
|
|---|
| 675 | }
|
|---|
| 676 | }
|
|---|
| 677 |
|
|---|
| 678 | double
|
|---|
| 679 | MP2R12Energy::compute_pair_function_ab(int ij, const SCVector3& r1, const SCVector3& r2)
|
|---|
| 680 | {
|
|---|
| 681 | Ref<R12Amplitudes> Amps = r12eval_->amps();
|
|---|
| 682 | RefSCMatrix T2ab = Amps->T2_ab();
|
|---|
| 683 | RefSCMatrix Rvv_ab = Amps->Rvv_ab();
|
|---|
| 684 | RefSCMatrix Roo_ab = Amps->Roo_ab();
|
|---|
| 685 | RefSCMatrix Rvo_ab = Amps->Rvo_ab();
|
|---|
| 686 | RefSCMatrix Rxo_ab = Amps->Rxo_ab();
|
|---|
| 687 |
|
|---|
| 688 | Ref<SCMatrixKit> localkit = new LocalSCMatrixKit;
|
|---|
| 689 | RefSCMatrix Cab = localkit->matrix(Cab_.rowdim(),Cab_.coldim());
|
|---|
| 690 | double* cab = new double[Cab_.rowdim().n()*Cab_.coldim().n()];
|
|---|
| 691 | Cab_.convert(cab);
|
|---|
| 692 | Cab.assign(cab);
|
|---|
| 693 | delete[] cab;
|
|---|
| 694 | RefSCMatrix Cvv = Cab * Rvv_ab;
|
|---|
| 695 | RefSCMatrix Coo = Cab * Roo_ab;
|
|---|
| 696 | RefSCMatrix Cov = Cab * Rvo_ab;
|
|---|
| 697 | RefSCMatrix Cox = Cab * Rxo_ab;
|
|---|
| 698 |
|
|---|
| 699 | Ref<R12IntEvalInfo> r12info = r12eval_->r12info();
|
|---|
| 700 | Ref<MOIndexSpace> act_vir_space = r12info->act_vir_space();
|
|---|
| 701 | Ref<MOIndexSpace> act_occ_space = r12info->act_occ_space();
|
|---|
| 702 | Ref<MOIndexSpace> occ_space = r12info->occ_space();
|
|---|
| 703 | Ref<MOIndexSpace> ribs_space = r12info->ribs_space();
|
|---|
| 704 |
|
|---|
| 705 | RefSCVector phi_aa = compute_2body_values_(false,act_occ_space,act_occ_space,r1,r2);
|
|---|
| 706 | RefSCVector phi_vv = compute_2body_values_(false,act_vir_space,act_vir_space,r1,r2);
|
|---|
| 707 | RefSCVector phi_oo = compute_2body_values_(false,occ_space,occ_space,r1,r2);
|
|---|
| 708 | RefSCVector phi_ov = compute_2body_values_(false,occ_space,act_vir_space,r1,r2);
|
|---|
| 709 | RefSCVector phi_ox = compute_2body_values_(false,occ_space,ribs_space,r1,r2);
|
|---|
| 710 |
|
|---|
| 711 | double phi_t2 = T2ab.get_row(ij).dot(phi_vv);
|
|---|
| 712 |
|
|---|
| 713 | SCVector3 r12 = r1 - r2;
|
|---|
| 714 | const double dist12 = r12.norm();
|
|---|
| 715 | double phi_r12;
|
|---|
| 716 | phi_r12 = 0.5*Cab.get_row(ij).dot(phi_aa) * dist12;
|
|---|
| 717 | phi_r12 -= 0.5 * Cvv.get_row(ij).dot(phi_vv);
|
|---|
| 718 | phi_r12 -= 0.5 * Coo.get_row(ij).dot(phi_oo);
|
|---|
| 719 | phi_r12 -= 1.0 * Cov.get_row(ij).dot(phi_ov);
|
|---|
| 720 | phi_r12 -= 1.0 * Cox.get_row(ij).dot(phi_ox);
|
|---|
| 721 |
|
|---|
| 722 | print_psi_values(ExEnv::out0(),r1,r2,phi_aa.get_element(ij),phi_t2,phi_r12);
|
|---|
| 723 |
|
|---|
| 724 | return phi_t2 + phi_r12;
|
|---|
| 725 | }
|
|---|
| 726 |
|
|---|
| 727 | void
|
|---|
| 728 | MP2R12Energy::compute_pair_function_ab(int ij, const Ref<TwoBodyGrid>& tbgrid)
|
|---|
| 729 | {
|
|---|
| 730 | Ref<R12Amplitudes> Amps = r12eval_->amps();
|
|---|
| 731 | RefSCMatrix T2ab = Amps->T2_ab();
|
|---|
| 732 | RefSCMatrix Rvv_ab = Amps->Rvv_ab();
|
|---|
| 733 | RefSCMatrix Roo_ab = Amps->Roo_ab();
|
|---|
| 734 | RefSCMatrix Rvo_ab = Amps->Rvo_ab();
|
|---|
| 735 | RefSCMatrix Rxo_ab = Amps->Rxo_ab();
|
|---|
| 736 |
|
|---|
| 737 | Ref<SCMatrixKit> localkit = new LocalSCMatrixKit;
|
|---|
| 738 | RefSCMatrix Cab = localkit->matrix(Cab_.rowdim(),Cab_.coldim());
|
|---|
| 739 | double* cab = new double[Cab_.rowdim().n()*Cab_.coldim().n()];
|
|---|
| 740 | Cab_.convert(cab);
|
|---|
| 741 | Cab.assign(cab);
|
|---|
| 742 | delete[] cab;
|
|---|
| 743 | RefSCMatrix Cvv = Cab * Rvv_ab;
|
|---|
| 744 | RefSCMatrix Coo = Cab * Roo_ab;
|
|---|
| 745 | RefSCMatrix Cov = Cab * Rvo_ab;
|
|---|
| 746 | RefSCMatrix Cox = Cab * Rxo_ab;
|
|---|
| 747 |
|
|---|
| 748 | Ref<R12IntEvalInfo> r12info = r12eval_->r12info();
|
|---|
| 749 | Ref<MOIndexSpace> act_vir_space = r12info->act_vir_space();
|
|---|
| 750 | Ref<MOIndexSpace> act_occ_space = r12info->act_occ_space();
|
|---|
| 751 | Ref<MOIndexSpace> occ_space = r12info->occ_space();
|
|---|
| 752 | Ref<MOIndexSpace> ribs_space = r12info->ribs_space();
|
|---|
| 753 |
|
|---|
| 754 | const int nelem = tbgrid->nelem();
|
|---|
| 755 | std::stringstream output_file_name;
|
|---|
| 756 | output_file_name << tbgrid->name() << ".ab.pair"
|
|---|
| 757 | << ij << ".txt";
|
|---|
| 758 | ofstream ofile(output_file_name.str().c_str());
|
|---|
| 759 |
|
|---|
| 760 | for(int i=0; i<nelem; i++) {
|
|---|
| 761 | RefSCVector phi_aa = compute_2body_values_(false,act_occ_space,act_occ_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
|
|---|
| 762 | RefSCVector phi_vv = compute_2body_values_(false,act_vir_space,act_vir_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
|
|---|
| 763 | RefSCVector phi_oo = compute_2body_values_(false,occ_space,occ_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
|
|---|
| 764 | RefSCVector phi_ov = compute_2body_values_(false,occ_space,act_vir_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
|
|---|
| 765 | RefSCVector phi_ox = compute_2body_values_(false,occ_space,ribs_space,tbgrid->xyz1(i),tbgrid->xyz2(i));
|
|---|
| 766 |
|
|---|
| 767 | double phi_t2 = T2ab.get_row(ij).dot(phi_vv);
|
|---|
| 768 |
|
|---|
| 769 | SCVector3 r12 = tbgrid->xyz1(i) - tbgrid->xyz2(i);
|
|---|
| 770 | const double dist12 = r12.norm();
|
|---|
| 771 | double phi_r12;
|
|---|
| 772 | phi_r12 = 0.5*Cab.get_row(ij).dot(phi_aa) * dist12;
|
|---|
| 773 | phi_r12 -= 0.5 * Cvv.get_row(ij).dot(phi_vv);
|
|---|
| 774 | phi_r12 -= 0.5 * Coo.get_row(ij).dot(phi_oo);
|
|---|
| 775 | phi_r12 -= 1.0 * Cov.get_row(ij).dot(phi_ov);
|
|---|
| 776 | phi_r12 -= 1.0 * Cox.get_row(ij).dot(phi_ox);
|
|---|
| 777 |
|
|---|
| 778 | print_psi_values(ofile,tbgrid->xyz1(i),tbgrid->xyz2(i),phi_aa.get_element(ij),phi_t2,phi_r12);
|
|---|
| 779 | }
|
|---|
| 780 | }
|
|---|
| 781 |
|
|---|
| 782 | RefSCVector
|
|---|
| 783 | MP2R12Energy::compute_2body_values_(bool equiv, const Ref<MOIndexSpace>& space1, const Ref<MOIndexSpace>& space2,
|
|---|
| 784 | const SCVector3& r1, const SCVector3& r2) const
|
|---|
| 785 | {
|
|---|
| 786 | const Ref<Integral> ints = r12eval_->r12info()->integral();
|
|---|
| 787 | const Ref<GaussianBasisSet> bs1 = space1->basis();
|
|---|
| 788 | const Ref<GaussianBasisSet> bs2 = space2->basis();
|
|---|
| 789 | ints->set_basis(bs1,bs2);
|
|---|
| 790 | GaussianBasisSet::ValueData* vdata1 = new GaussianBasisSet::ValueData(bs1,ints);
|
|---|
| 791 | GaussianBasisSet::ValueData* vdata2 = new GaussianBasisSet::ValueData(bs2,ints);
|
|---|
| 792 |
|
|---|
| 793 | const bool space1_eq_space2 = (space1 == space2);
|
|---|
| 794 | const int nbasis1 = bs1->nbasis();
|
|---|
| 795 | const int nbasis2 = bs2->nbasis();
|
|---|
| 796 | const int rank1 = space1->rank();
|
|---|
| 797 | const int rank2 = space2->rank();
|
|---|
| 798 |
|
|---|
| 799 | const int npair = (space1_eq_space2 && equiv) ? rank1*(rank1-1)/2 : rank1*rank2;
|
|---|
| 800 | RefSCDimension pairdim = new SCDimension(npair);
|
|---|
| 801 |
|
|---|
| 802 | double* values11 = new double[nbasis1];
|
|---|
| 803 | double* values12 = new double[nbasis1];
|
|---|
| 804 | double* values21 = new double[nbasis2];
|
|---|
| 805 | double* values22 = new double[nbasis2];
|
|---|
| 806 |
|
|---|
| 807 | bs1->values(r1,vdata1,values11);
|
|---|
| 808 | bs1->values(r2,vdata1,values12);
|
|---|
| 809 | bs2->values(r1,vdata2,values21);
|
|---|
| 810 | bs2->values(r2,vdata2,values22);
|
|---|
| 811 |
|
|---|
| 812 | RefSCMatrix ao2mo_1 = space1->coefs().t();
|
|---|
| 813 | RefSCMatrix ao2mo_2 = space2->coefs().t();
|
|---|
| 814 |
|
|---|
| 815 | Ref<SCMatrixKit> kit = ao2mo_1.kit();
|
|---|
| 816 | RefSCVector vals11 = kit->vector(ao2mo_1.coldim());
|
|---|
| 817 | RefSCVector vals12 = kit->vector(ao2mo_1.coldim());
|
|---|
| 818 | RefSCVector vals21 = kit->vector(ao2mo_2.coldim());
|
|---|
| 819 | RefSCVector vals22 = kit->vector(ao2mo_2.coldim());
|
|---|
| 820 | vals11.assign(values11);
|
|---|
| 821 | vals12.assign(values12);
|
|---|
| 822 | vals21.assign(values21);
|
|---|
| 823 | vals22.assign(values22);
|
|---|
| 824 | delete[] values11;
|
|---|
| 825 | delete[] values12;
|
|---|
| 826 | delete[] values21;
|
|---|
| 827 | delete[] values22;
|
|---|
| 828 |
|
|---|
| 829 | RefSCVector movals11 = ao2mo_1 * vals11;
|
|---|
| 830 | RefSCVector movals12 = ao2mo_1 * vals12;
|
|---|
| 831 | RefSCVector movals21 = ao2mo_2 * vals21;
|
|---|
| 832 | RefSCVector movals22 = ao2mo_2 * vals22;
|
|---|
| 833 |
|
|---|
| 834 | kit = new LocalSCMatrixKit;
|
|---|
| 835 | RefSCVector vals = kit->vector(pairdim);
|
|---|
| 836 |
|
|---|
| 837 | MOPairIterFactory PIFactory;
|
|---|
| 838 | Ref<SpatialMOPairIter> ij_iter = PIFactory.mopairiter(space1,space2);
|
|---|
| 839 | for(ij_iter->start();int(*ij_iter.pointer());ij_iter->next()) {
|
|---|
| 840 | const int i = ij_iter->i();
|
|---|
| 841 | const int j = ij_iter->j();
|
|---|
| 842 | const int ij_aa = ij_iter->ij_aa();
|
|---|
| 843 | const int ij_ab = ij_iter->ij_ab();
|
|---|
| 844 | const int ij_ba = ij_iter->ij_ba();
|
|---|
| 845 |
|
|---|
| 846 | if (equiv) {
|
|---|
| 847 | if (ij_aa != -1) {
|
|---|
| 848 | const double value = movals11.get_element(i) * movals22.get_element(j) -
|
|---|
| 849 | movals12.get_element(i) * movals21.get_element(j);
|
|---|
| 850 | vals.set_element(ij_aa,value);
|
|---|
| 851 | }
|
|---|
| 852 | }
|
|---|
| 853 | else {
|
|---|
| 854 | const double value = movals11.get_element(i) * movals22.get_element(j);
|
|---|
| 855 | vals.set_element(ij_ab,value);
|
|---|
| 856 | if (space1_eq_space2 && ij_ab != ij_ba) {
|
|---|
| 857 | const double value = movals11.get_element(j) * movals22.get_element(i);
|
|---|
| 858 | vals.set_element(ij_ba,value);
|
|---|
| 859 | }
|
|---|
| 860 | }
|
|---|
| 861 |
|
|---|
| 862 | }
|
|---|
| 863 |
|
|---|
| 864 | vdata1->~ValueData();
|
|---|
| 865 | vdata2->~ValueData();
|
|---|
| 866 |
|
|---|
| 867 | return vals;
|
|---|
| 868 | }
|
|---|
| 869 |
|
|---|
| 870 | void MP2R12Energy::print(std::ostream& so) const
|
|---|
| 871 | {
|
|---|
| 872 | }
|
|---|
| 873 |
|
|---|
| 874 | void MP2R12Energy::print_pair_energies(bool spinadapted, std::ostream& so)
|
|---|
| 875 | {
|
|---|
| 876 | compute();
|
|---|
| 877 |
|
|---|
| 878 | char* SA_str;
|
|---|
| 879 | switch (stdapprox_) {
|
|---|
| 880 | case LinearR12::StdApprox_A:
|
|---|
| 881 | SA_str = strdup("A");
|
|---|
| 882 | break;
|
|---|
| 883 |
|
|---|
| 884 | case LinearR12::StdApprox_Ap:
|
|---|
| 885 | SA_str = strdup("A'");
|
|---|
| 886 | break;
|
|---|
| 887 |
|
|---|
| 888 | case LinearR12::StdApprox_B:
|
|---|
| 889 | SA_str = strdup("B");
|
|---|
| 890 | break;
|
|---|
| 891 |
|
|---|
| 892 | default:
|
|---|
| 893 | throw std::runtime_error("MP2R12Energy::print_pair_energies -- stdapprox_ is not valid");
|
|---|
| 894 | }
|
|---|
| 895 |
|
|---|
| 896 | Ref<R12IntEvalInfo> r12info = r12eval_->r12info();
|
|---|
| 897 | int nocc_act = r12info->nocc_act();
|
|---|
| 898 | double escf = r12info->ref()->energy();
|
|---|
| 899 |
|
|---|
| 900 | double emp2tot_aa = 0.0;
|
|---|
| 901 | double emp2tot_ab = 0.0;
|
|---|
| 902 | double er12tot_aa = 0.0;
|
|---|
| 903 | double er12tot_ab = 0.0;
|
|---|
| 904 | double emp2tot_0 = 0.0;
|
|---|
| 905 | double emp2tot_1 = 0.0;
|
|---|
| 906 | double er12tot_0 = 0.0;
|
|---|
| 907 | double er12tot_1 = 0.0;
|
|---|
| 908 |
|
|---|
| 909 | RefSCVector emp2_aa = r12eval_->emp2_aa();
|
|---|
| 910 | RefSCVector emp2_ab = r12eval_->emp2_ab();
|
|---|
| 911 |
|
|---|
| 912 | /*---------------------------------------
|
|---|
| 913 | Spin-adapt pair energies, if necessary
|
|---|
| 914 | ---------------------------------------*/
|
|---|
| 915 | if (!spinadapted) {
|
|---|
| 916 |
|
|---|
| 917 | so << endl << indent << "Alpha-alpha MBPT2-R12/" << SA_str << " pair energies:" << endl;
|
|---|
| 918 | so << indent << scprintf(" i j mp2(ij) r12(ij) mp2-r12(ij)") << endl;
|
|---|
| 919 | so << indent << scprintf(" ----- ----- ------------ ------------ ------------") << endl;
|
|---|
| 920 | for(int i=0,ij=0;i<nocc_act;i++)
|
|---|
| 921 | for(int j=0;j<i;j++,ij++) {
|
|---|
| 922 | so << indent << scprintf(" %3d %3d %12.9lf %12.9lf %12.9lf",i+1,j+1,
|
|---|
| 923 | emp2_aa->get_element(ij),
|
|---|
| 924 | er12_aa_->get_element(ij),
|
|---|
| 925 | emp2r12_aa_->get_element(ij)) << endl;
|
|---|
| 926 | }
|
|---|
| 927 |
|
|---|
| 928 | so << endl << indent << "Alpha-beta MBPT2-R12/" << SA_str << " pair energies:" << endl;
|
|---|
| 929 | so << indent << scprintf(" i j mp2(ij) r12(ij) mp2-r12(ij)") << endl;
|
|---|
| 930 | so << indent << scprintf(" ----- ----- ------------ ------------ ------------") << endl;
|
|---|
| 931 | for(int i=0,ij=0;i<nocc_act;i++)
|
|---|
| 932 | for(int j=0;j<nocc_act;j++,ij++) {
|
|---|
| 933 | so << indent << scprintf(" %3d %3d %12.9lf %12.9lf %12.9lf",i+1,j+1,
|
|---|
| 934 | emp2_ab->get_element(ij),
|
|---|
| 935 | er12_ab_->get_element(ij),
|
|---|
| 936 | emp2r12_ab_->get_element(ij)) << endl;
|
|---|
| 937 | }
|
|---|
| 938 |
|
|---|
| 939 | }
|
|---|
| 940 | else {
|
|---|
| 941 |
|
|---|
| 942 | Ref<SCMatrixKit> localkit = er12_aa_.kit();
|
|---|
| 943 | RefSCVector emp2r12_0 = localkit->vector(r12eval_->dim_oo_s());
|
|---|
| 944 | RefSCVector emp2r12_1 = localkit->vector(r12eval_->dim_oo_t());
|
|---|
| 945 | RefSCVector emp2_0 = localkit->vector(r12eval_->dim_oo_s());
|
|---|
| 946 | RefSCVector emp2_1 = localkit->vector(r12eval_->dim_oo_t());
|
|---|
| 947 | RefSCVector er12_0 = localkit->vector(r12eval_->dim_oo_s());
|
|---|
| 948 | RefSCVector er12_1 = localkit->vector(r12eval_->dim_oo_t());
|
|---|
| 949 |
|
|---|
| 950 | // Triplet pairs are easy
|
|---|
| 951 | emp2r12_1->assign(emp2r12_aa_);
|
|---|
| 952 | emp2r12_1->scale(1.5);
|
|---|
| 953 | emp2_1->assign(emp2_aa);
|
|---|
| 954 | emp2_1->scale(1.5);
|
|---|
| 955 | er12_1->assign(er12_aa_);
|
|---|
| 956 | er12_1->scale(1.5);
|
|---|
| 957 |
|
|---|
| 958 | // Singlet pairs are a bit trickier
|
|---|
| 959 | int ij_s = 0;
|
|---|
| 960 | for(int i=0; i<nocc_act; i++)
|
|---|
| 961 | for(int j=0; j<=i; j++, ij_s++) {
|
|---|
| 962 | int ij_ab = i*nocc_act + j;
|
|---|
| 963 | int ij_aa = i*(i-1)/2 + j;
|
|---|
| 964 | double eab, eaa, e_s;
|
|---|
| 965 |
|
|---|
| 966 | eab = emp2r12_ab_->get_element(ij_ab);
|
|---|
| 967 | if (i != j)
|
|---|
| 968 | eaa = emp2r12_aa_->get_element(ij_aa);
|
|---|
| 969 | else
|
|---|
| 970 | eaa = 0.0;
|
|---|
| 971 | e_s = (i != j ? 2.0 : 1.0) * eab - 0.5 * eaa;
|
|---|
| 972 | emp2r12_0->set_element(ij_s,e_s);
|
|---|
| 973 |
|
|---|
| 974 | eab = emp2_ab->get_element(ij_ab);
|
|---|
| 975 | if (i != j)
|
|---|
| 976 | eaa = emp2_aa->get_element(ij_aa);
|
|---|
| 977 | else
|
|---|
| 978 | eaa = 0.0;
|
|---|
| 979 | e_s = (i != j ? 2.0 : 1.0) * eab - 0.5 * eaa;
|
|---|
| 980 | emp2_0->set_element(ij_s,e_s);
|
|---|
| 981 |
|
|---|
| 982 | eab = er12_ab_->get_element(ij_ab);
|
|---|
| 983 | if (i != j)
|
|---|
| 984 | eaa = er12_aa_->get_element(ij_aa);
|
|---|
| 985 | else
|
|---|
| 986 | eaa = 0.0;
|
|---|
| 987 | e_s = (i != j ? 2.0 : 1.0) * eab - 0.5 * eaa;
|
|---|
| 988 | er12_0->set_element(ij_s,e_s);
|
|---|
| 989 | }
|
|---|
| 990 |
|
|---|
| 991 | // compute total singlet and triplet energies
|
|---|
| 992 | RefSCVector unit_0 = localkit->vector(r12eval_->dim_oo_s());
|
|---|
| 993 | RefSCVector unit_1 = localkit->vector(r12eval_->dim_oo_t());
|
|---|
| 994 | unit_0->assign(1.0);
|
|---|
| 995 | unit_1->assign(1.0);
|
|---|
| 996 | emp2tot_0 = emp2_0.dot(unit_0);
|
|---|
| 997 | emp2tot_1 = emp2_1.dot(unit_1);
|
|---|
| 998 | er12tot_0 = er12_0.dot(unit_0);
|
|---|
| 999 | er12tot_1 = er12_1.dot(unit_1);
|
|---|
| 1000 |
|
|---|
| 1001 | so << endl << indent << "Singlet MBPT2-R12/" << SA_str << " pair energies:" << endl;
|
|---|
| 1002 | so << indent << scprintf(" i j mp2(ij) r12(ij) mp2-r12(ij)") << endl;
|
|---|
| 1003 | so << indent << scprintf(" ----- ----- ------------ ------------ ------------") << endl;
|
|---|
| 1004 | for(int i=0,ij=0;i<nocc_act;i++)
|
|---|
| 1005 | for(int j=0;j<=i;j++,ij++) {
|
|---|
| 1006 | so << indent << scprintf(" %3d %3d %12.9lf %12.9lf %12.9lf",i+1,j+1,
|
|---|
| 1007 | emp2_0->get_element(ij),
|
|---|
| 1008 | er12_0->get_element(ij),
|
|---|
| 1009 | emp2r12_0->get_element(ij)) << endl;
|
|---|
| 1010 | }
|
|---|
| 1011 |
|
|---|
| 1012 | so << endl << indent << "Triplet MBPT2-R12/" << SA_str << " pair energies:" << endl;
|
|---|
| 1013 | so << indent << scprintf(" i j mp2(ij) r12(ij) mp2-r12(ij)") << endl;
|
|---|
| 1014 | so << indent << scprintf(" ----- ----- ------------ ------------ ------------") << endl;
|
|---|
| 1015 | for(int i=0,ij=0;i<nocc_act;i++)
|
|---|
| 1016 | for(int j=0;j<i;j++,ij++) {
|
|---|
| 1017 | so << indent << scprintf(" %3d %3d %12.9lf %12.9lf %12.9lf",i+1,j+1,
|
|---|
| 1018 | emp2_1->get_element(ij),
|
|---|
| 1019 | er12_1->get_element(ij),
|
|---|
| 1020 | emp2r12_1->get_element(ij)) << endl;
|
|---|
| 1021 | }
|
|---|
| 1022 |
|
|---|
| 1023 | }
|
|---|
| 1024 |
|
|---|
| 1025 |
|
|---|
| 1026 | double mp2_corr_energy_ = emp2tot_aa_() + emp2tot_ab_();
|
|---|
| 1027 | double r12_corr_energy_ = er12tot_aa_() + er12tot_ab_();
|
|---|
| 1028 |
|
|---|
| 1029 | ///////////////////////////////////////////////////////////////
|
|---|
| 1030 | // The computation of the MP2 energy is now complete on each
|
|---|
| 1031 | // node;
|
|---|
| 1032 | ///////////////////////////////////////////////////////////////
|
|---|
| 1033 |
|
|---|
| 1034 | if (spinadapted) {
|
|---|
| 1035 | so <<endl<<indent
|
|---|
| 1036 | <<scprintf("Singlet MP2 correlation energy [au]: %17.12lf\n", emp2tot_0);
|
|---|
| 1037 | so <<indent
|
|---|
| 1038 | <<scprintf("Triplet MP2 correlation energy [au]: %17.12lf\n", emp2tot_1);
|
|---|
| 1039 | so <<indent
|
|---|
| 1040 | <<scprintf("Singlet (MP2)-R12/%2s correlation energy [au]: %17.12lf\n", SA_str, er12tot_0);
|
|---|
| 1041 | so <<indent
|
|---|
| 1042 | <<scprintf("Triplet (MP2)-R12/%2s correlation energy [au]: %17.12lf\n", SA_str, er12tot_1);
|
|---|
| 1043 | so <<indent
|
|---|
| 1044 | <<scprintf("Singlet MP2-R12/%2s correlation energy [au]: %17.12lf\n", SA_str,
|
|---|
| 1045 | emp2tot_0 + er12tot_0);
|
|---|
| 1046 | so <<indent
|
|---|
| 1047 | <<scprintf("Triplet MP2-R12/%2s correlation energy [au]: %17.12lf\n", SA_str,
|
|---|
| 1048 | emp2tot_1 + er12tot_1);
|
|---|
| 1049 | }
|
|---|
| 1050 |
|
|---|
| 1051 | double etotal = escf + mp2_corr_energy_ + r12_corr_energy_;
|
|---|
| 1052 | so <<endl<<indent
|
|---|
| 1053 | <<scprintf("RHF energy [au]: %17.12lf\n", escf);
|
|---|
| 1054 | so <<indent
|
|---|
| 1055 | <<scprintf("MP2 correlation energy [au]: %17.12lf\n", mp2_corr_energy_);
|
|---|
| 1056 | so <<indent
|
|---|
| 1057 | <<scprintf("(MBPT2)-R12/%2s correlation energy [au]: %17.12lf\n", SA_str, r12_corr_energy_);
|
|---|
| 1058 | so <<indent
|
|---|
| 1059 | <<scprintf("MBPT2-R12/%2s correlation energy [au]: %17.12lf\n", SA_str,
|
|---|
| 1060 | mp2_corr_energy_ + r12_corr_energy_);
|
|---|
| 1061 | so <<indent
|
|---|
| 1062 | <<scprintf("MBPT2-R12/%2s energy [au]: %17.12lf\n", SA_str, etotal) << endl;
|
|---|
| 1063 |
|
|---|
| 1064 | so.flush();
|
|---|
| 1065 |
|
|---|
| 1066 | free(SA_str);
|
|---|
| 1067 |
|
|---|
| 1068 | return;
|
|---|
| 1069 | }
|
|---|
| 1070 |
|
|---|
| 1071 |
|
|---|
| 1072 | /////////////////////////////////////////////////////////////////////////////
|
|---|
| 1073 |
|
|---|
| 1074 | // Local Variables:
|
|---|
| 1075 | // mode: c++
|
|---|
| 1076 | // c-file-style: "CLJ-CONDENSED"
|
|---|
| 1077 | // End:
|
|---|
