| 1 | //
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| 2 | // init2e.cc
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| 3 | //
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| 4 | // Copyright (C) 1996 Limit Point Systems, Inc.
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| 5 | //
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| 6 | // Author: Curtis Janssen <cljanss@limitpt.com>
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| 7 | // Maintainer: LPS
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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 | #include <stdlib.h>
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| 29 | #include <math.h>
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| 30 |
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| 31 | #include <util/misc/formio.h>
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| 32 | #include <chemistry/qc/intv3/flags.h>
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| 33 | #include <chemistry/qc/intv3/macros.h>
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| 34 | #include <chemistry/qc/intv3/types.h>
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| 35 | #include <chemistry/qc/intv3/int2e.h>
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| 36 | #include <chemistry/qc/intv3/utils.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 | static void
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| 42 | fail()
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| 43 | {
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| 44 | ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
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| 45 | abort();
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| 46 | }
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| 47 |
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| 48 | /* Initialize the 2e integral computation routines.
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| 49 | * storage = the amount of storage available in bytes
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| 50 | * order = order of derivative, must be zero or one
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| 51 | * cs1 = center structure for center 1
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| 52 | * cs2 = center structure for center 2
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| 53 | * cs3 = center structure for center 3
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| 54 | * cs4 = center structure for center 4
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| 55 | * The integrals which will be computed are (cs1 cs2|cs3 cs4).
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| 56 | * This function returns the pointer to the buffer where the
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| 57 | * integrals are stored.
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| 58 | */
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| 59 | double *
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| 60 | Int2eV3::int_initialize_erep(size_t storage, int order,
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| 61 | const Ref<GaussianBasisSet> &cs1,
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| 62 | const Ref<GaussianBasisSet> &cs2,
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| 63 | const Ref<GaussianBasisSet> &cs3,
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| 64 | const Ref<GaussianBasisSet> &cs4)
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| 65 | {
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| 66 | int nc1,nc2,nc3,nc4;
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| 67 | int jmax,jmax1,jmax2,jmax3,jmax4;
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| 68 |
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| 69 | redundant_ = 1;
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| 70 | permute_ = 0;
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| 71 |
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| 72 | int_unit_shell = 0;
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| 73 |
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| 74 | /* Reset the integral storage variables. */
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| 75 | int_integral_storage = 0;
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| 76 | used_storage_ = 0;
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| 77 |
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| 78 | /* Turn off exponent weighted contractions. */
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| 79 | int_expweight1 = 0;
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| 80 | int_expweight2 = 0;
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| 81 | int_expweight3 = 0;
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| 82 | int_expweight4 = 0;
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| 83 |
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| 84 | /* See if the order of derivative needed is allowed. */
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| 85 | if (order > 1) {
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| 86 | ExEnv::errn() << scprintf("int_initialize_erep cannot handle order>1, yet\n");
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| 87 | }
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| 88 |
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| 89 | if (order > 0) {
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| 90 | int_derivative_bounds = 1;
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| 91 | }
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| 92 | else {
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| 93 | int_derivative_bounds = 0;
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| 94 | }
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| 95 |
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| 96 | /* Put the center pointers into the global centers pointers. */
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| 97 | int_cs1 = cs1;
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| 98 | int_cs2 = cs2;
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| 99 | int_cs3 = cs3;
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| 100 | int_cs4 = cs4;
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| 101 |
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| 102 | /* Find the max angular momentum on each center. */
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| 103 | jmax1 = cs1->max_angular_momentum();
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| 104 | if (!int_unit2) jmax2 = cs2->max_angular_momentum();
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| 105 | else jmax2 = 0;
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| 106 | jmax3 = cs3->max_angular_momentum();
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| 107 | if (!int_unit4) jmax4 = cs4->max_angular_momentum();
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| 108 | else jmax4 = 0;
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| 109 |
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| 110 | /* Find the maximum number of contractions in a shell on each center. */
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| 111 | nc1 = cs1->max_ncontraction();
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| 112 | if (!int_unit2) nc2 = cs2->max_ncontraction();
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| 113 | else nc2 = 1;
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| 114 | nc3 = cs3->max_ncontraction();
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| 115 | if (!int_unit4) nc4 = cs4->max_ncontraction();
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| 116 | else nc4 = 1;
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| 117 |
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| 118 | /* Initialize the Fj(T) routine. */
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| 119 | jmax = jmax1+jmax2+jmax3+jmax4;
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| 120 | if (int_derivative_bounds) {
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| 121 | fjt_ = new FJT(jmax + 2*order); /* The 2 is for bounds checking */
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| 122 | }
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| 123 | else {
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| 124 | fjt_ = new FJT(jmax + order);
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| 125 | }
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| 126 |
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| 127 | /* Initialize the build and shift routines. */
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| 128 | int_init_buildgc(order,jmax1,jmax2,jmax3,jmax4,nc1,nc2,nc3,nc4);
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| 129 | int_init_shiftgc(order,jmax1,jmax2,jmax3,jmax4);
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| 130 |
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| 131 | /* Allocate storage for the integral buffer. */
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| 132 | int maxsize = cs1->max_ncartesian_in_shell()
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| 133 | *(int_unit2?1:cs2->max_ncartesian_in_shell())
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| 134 | *cs3->max_ncartesian_in_shell()
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| 135 | *(int_unit4?1:cs4->max_ncartesian_in_shell());
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| 136 | if (order==0) {
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| 137 | int_buffer = (double *) malloc(sizeof(double) * maxsize);
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| 138 | int_derint_buffer = 0;
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| 139 | }
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| 140 | else if (order==1) {
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| 141 | int nderint;
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| 142 | nderint = cs1->max_ncartesian_in_shell(1)
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| 143 | *(int_unit2?1:cs2->max_ncartesian_in_shell(1))
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| 144 | *cs3->max_ncartesian_in_shell(1)
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| 145 | *(int_unit4?1:cs4->max_ncartesian_in_shell(1));
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| 146 |
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| 147 | /* Allocate the integral buffers. */
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| 148 | int_buffer = (double *) malloc(sizeof(double) * 9*maxsize);
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| 149 | int_derint_buffer = (double *) malloc(sizeof(double) * nderint);
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| 150 | if (!int_derint_buffer) {
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| 151 | ExEnv::errn() << scprintf("couldn't malloc intermed storage for derivative ints\n");
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| 152 | fail();
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| 153 | }
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| 154 | }
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| 155 |
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| 156 | if (!int_buffer) {
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| 157 | ExEnv::errn() << scprintf("couldn't allocate integrals\n");
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| 158 | fail();
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| 159 | }
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| 160 |
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| 161 | /* See if the intermediates are to be computed and set global variables
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| 162 | * accordingly. */
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| 163 |
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| 164 | // this size estimate is only accurate if all centers are the same
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| 165 | int size_inter_1 = cs1->nshell() * (sizeof(double*)+sizeof(int));
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| 166 | if (storage - used_storage_ >= size_inter_1) {
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| 167 | int_store1 = 1;
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| 168 | used_storage_ += size_inter_1;
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| 169 | }
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| 170 | else {
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| 171 | ExEnv::out0() << indent
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| 172 | << "Int2eV3: not storing O(N) intemediates due to lack of memory"
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| 173 | << endl;
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| 174 | int_store1 = 0;
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| 175 | }
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| 176 |
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| 177 | // this size estimate is only accurate if all centers are the same
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| 178 | int size_inter_2 = cs1->nprimitive() * cs1->nprimitive() * (7*sizeof(double));
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| 179 | if (storage - used_storage_ >= size_inter_2) {
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| 180 | int_store2 = 1;
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| 181 | used_storage_ += size_inter_2;
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| 182 | }
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| 183 | else {
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| 184 | ExEnv::out0() << indent
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| 185 | << "Int2eV3: not storing O(N^2) intermediates due to lack of memory"
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| 186 | << endl;
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| 187 | int_store2 = 0;
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| 188 | }
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| 189 |
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| 190 | if (used_storage_ > storage || !int_store1 || !int_store2) {
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| 191 | ExEnv::out0()
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| 192 | << indent << "Int2eV3: wanted more storage than given" << endl
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| 193 | << indent << " given storage = " << storage << endl
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| 194 | << indent << " build storage = " << used_storage_build_ << endl
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| 195 | << indent << " shift storage = " << used_storage_shift_ << endl
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| 196 | << indent << " used storage = " << used_storage_ << endl
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| 197 | << indent << " O(N) storage = " << size_inter_1
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| 198 | << (int_store1?"":" (not used)") << endl
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| 199 | << indent << " O(N^2) storage = " << size_inter_2
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| 200 | << (int_store2?"":" (not used)") << endl
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| 201 | << endl;
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| 202 | }
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| 203 |
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| 204 | int prim_inter_size = bs1_prim_offset_ + cs1->nprimitive();
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| 205 | int shell_inter_size = bs1_shell_offset_ + cs1->nshell();
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| 206 | if (bs2_prim_offset_ + (int_unit2?1:cs2->nprimitive()) > prim_inter_size) {
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| 207 | prim_inter_size = bs2_prim_offset_ + (int_unit2?1:cs2->nprimitive());
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| 208 | shell_inter_size = bs2_shell_offset_ + (int_unit2?1:cs2->nshell());
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| 209 | }
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| 210 | if (bs3_prim_offset_ + cs3->nprimitive() > prim_inter_size) {
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| 211 | prim_inter_size = bs3_prim_offset_ + cs3->nprimitive();
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| 212 | shell_inter_size = bs3_shell_offset_ + cs3->nshell();
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| 213 | }
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| 214 | if (bs4_prim_offset_ + (int_unit4?1:cs4->nprimitive()) > prim_inter_size) {
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| 215 | prim_inter_size = bs4_prim_offset_ + (int_unit4?1:cs4->nprimitive());
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| 216 | shell_inter_size = bs4_shell_offset_ + (int_unit4?1:cs4->nshell());
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| 217 | }
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| 218 |
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| 219 | /* Allocate storage for the intermediates. */
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| 220 | alloc_inter(prim_inter_size, shell_inter_size);
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| 221 |
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| 222 | /* Set up the one shell intermediates, block by block. */
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| 223 | if (int_store1) {
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| 224 | compute_shell_1(cs1, bs1_shell_offset_, bs1_prim_offset_);
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| 225 | if (cs2.operator!=(cs1))
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| 226 | compute_shell_1(cs2, bs2_shell_offset_, bs2_prim_offset_);
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| 227 | if (cs3.operator!=(cs2) && cs3.operator!=(cs1))
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| 228 | compute_shell_1(cs3, bs3_shell_offset_, bs3_prim_offset_);
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| 229 | if (cs4.operator!=(cs3) && cs4.operator!=(cs2)&& cs4.operator!=(cs1))
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| 230 | compute_shell_1(cs4, bs4_shell_offset_, bs4_prim_offset_);
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| 231 | }
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| 232 |
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| 233 | /* Compute the two shell intermediates, block by block. */
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| 234 | if (int_store2) {
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| 235 | /* Compute the two primitive intermediates, block by block. */
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| 236 | // Some unnecessary pairs of intermediates are avoided, but
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| 237 | // some unnecessary pairs are still being computed.
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| 238 | compute_prim_2(cs1,bs1_shell_offset_,bs1_prim_offset_,
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| 239 | cs1,bs1_shell_offset_,bs1_prim_offset_);
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| 240 | if (cs2.operator!=(cs1)) {
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| 241 | compute_prim_2(cs1,bs1_shell_offset_,bs1_prim_offset_,
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| 242 | cs2,bs2_shell_offset_,bs2_prim_offset_);
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| 243 | compute_prim_2(cs2,bs2_shell_offset_,bs2_prim_offset_,
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| 244 | cs1,bs1_shell_offset_,bs1_prim_offset_);
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| 245 | // cs2 cs2 terms are not needed since cs1 != cs2
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| 246 | //compute_prim_2(cs2,bs2_shell_offset_,bs2_prim_offset_,
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| 247 | // cs2,bs2_shell_offset_,bs2_prim_offset_);
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| 248 | }
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| 249 | if (cs3.operator!=(cs2) && cs3.operator!=(cs1)) {
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| 250 | compute_prim_2(cs1,bs1_shell_offset_,bs1_prim_offset_,
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| 251 | cs3,bs3_shell_offset_,bs3_prim_offset_);
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| 252 | compute_prim_2(cs3,bs3_shell_offset_,bs3_prim_offset_,
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| 253 | cs1,bs1_shell_offset_,bs1_prim_offset_);
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| 254 | compute_prim_2(cs2,bs2_shell_offset_,bs2_prim_offset_,
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| 255 | cs3,bs3_shell_offset_,bs3_prim_offset_);
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| 256 | compute_prim_2(cs3,bs3_shell_offset_,bs3_prim_offset_,
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| 257 | cs2,bs2_shell_offset_,bs2_prim_offset_);
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| 258 | compute_prim_2(cs3,bs3_shell_offset_,bs3_prim_offset_,
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| 259 | cs3,bs3_shell_offset_,bs3_prim_offset_);
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| 260 | }
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| 261 | if (cs4.operator!=(cs3) && cs4.operator!=(cs2) && cs4.operator!=(cs1)) {
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| 262 | compute_prim_2(cs1,bs1_shell_offset_,bs1_prim_offset_,
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| 263 | cs4,bs4_shell_offset_,bs4_prim_offset_);
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| 264 | compute_prim_2(cs4,bs4_shell_offset_,bs4_prim_offset_,
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| 265 | cs1,bs1_shell_offset_,bs1_prim_offset_);
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| 266 | compute_prim_2(cs2,bs2_shell_offset_,bs2_prim_offset_,
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| 267 | cs4,bs4_shell_offset_,bs4_prim_offset_);
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| 268 | compute_prim_2(cs4,bs4_shell_offset_,bs4_prim_offset_,
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| 269 | cs2,bs2_shell_offset_,bs2_prim_offset_);
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| 270 | compute_prim_2(cs3,bs3_shell_offset_,bs3_prim_offset_,
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| 271 | cs4,bs4_shell_offset_,bs4_prim_offset_);
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| 272 | compute_prim_2(cs4,bs4_shell_offset_,bs4_prim_offset_,
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| 273 | cs3,bs3_shell_offset_,bs3_prim_offset_);
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| 274 | // cs4 cs4 terms are never needed since cs4 != cs3
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| 275 | //compute_prim_2(cs4,bs4_shell_offset_,bs_prim_offset_,
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| 276 | // cs4,bs4_shell_offset_,bs_prim_offset_);
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| 277 | }
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| 278 | }
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| 279 |
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| 280 | return int_buffer;
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| 281 | }
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| 282 |
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| 283 | /* This is called when no more 2 electron integrals are needed.
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| 284 | * It will free the intermediates. */
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| 285 | void
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| 286 | Int2eV3::int_done_erep()
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| 287 | {
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| 288 | if (int_unit_shell) delete_int_unit_shell();
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| 289 | if (int_derint_buffer) free(int_derint_buffer);
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| 290 | free(int_buffer);
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| 291 | if (int_store1) {
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| 292 | delete[] int_shell_to_prim;
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| 293 | }
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| 294 | int_done_buildgc();
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| 295 | int_done_shiftgc();
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| 296 | }
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| 297 |
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| 298 | /* Allocates storage for the intermediates. The arguments are the
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| 299 | * total number of unique primitive and shells. */
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| 300 | void
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| 301 | Int2eV3::alloc_inter(int nprim,int nshell)
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| 302 | {
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| 303 | if (int_store1) {
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| 304 | int_shell_r.set_dim(nshell,3);
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| 305 | int_shell_to_prim = new int[nshell];
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| 306 | if (int_shell_to_prim == 0) {
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| 307 | ExEnv::errn() << "problem allocating O(n) integral intermediates for";
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| 308 | ExEnv::errn() << scprintf(" %d shells and %d primitives",nshell,nprim);
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| 309 | ExEnv::errn() << endl;
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| 310 | fail();
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| 311 | }
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| 312 | }
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| 313 | if (int_store2) {
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| 314 | int_prim_zeta.set_dim(nprim,nprim);
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| 315 | int_prim_oo2zeta.set_dim(nprim,nprim);
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| 316 | int_prim_k.set_dim(nprim,nprim);
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| 317 | int_prim_p.set_dim(nprim,nprim,3);
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| 318 | }
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| 319 | }
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| 320 |
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| 321 | void
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| 322 | Int2eV3::compute_shell_1(Ref<GaussianBasisSet> cs,
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| 323 | int shell_offset, int prim_offset)
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| 324 | {
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| 325 | if (cs.null()) {
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| 326 | for (int i=0; i<3; i++) {
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| 327 | int_shell_r(shell_offset,i) = 0.0;
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| 328 | }
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| 329 | int_shell_to_prim[shell_offset] = prim_offset;
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| 330 | return;
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| 331 | }
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| 332 |
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| 333 | int i,j;
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| 334 | int offset;
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| 335 | int iprim;
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| 336 |
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| 337 | offset = shell_offset;
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| 338 | iprim = prim_offset;
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| 339 | for (i=0; i<cs->ncenter(); i++) {
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| 340 | for (j=0; j<cs->nshell_on_center(i); j++) {
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| 341 |
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| 342 | /* The offset shell geometry vectors. */
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| 343 | for (int xyz=0; xyz<3; xyz++) {
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| 344 | int_shell_r(offset,xyz) = cs->molecule()->r(i,xyz);
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| 345 | }
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| 346 |
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| 347 | /* The number of the first offset primitive in a offset shell. */
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| 348 | int_shell_to_prim[offset] = iprim;
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| 349 |
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| 350 | offset++;
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| 351 | iprim += cs->shell(i,j).nprimitive();
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| 352 | }
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| 353 | }
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| 354 | }
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| 355 |
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| 356 | /* The 2 primitive intermediates. */
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| 357 | void
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| 358 | Int2eV3::compute_prim_2(Ref<GaussianBasisSet> cs1,
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| 359 | int shell_offset1, int prim_offset1,
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| 360 | Ref<GaussianBasisSet> cs2,
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| 361 | int shell_offset2, int prim_offset2)
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| 362 | {
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| 363 | int offset1, offset2;
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| 364 | int i1,j1,k1,i2,j2,k2;
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| 365 | GaussianShell *shell1,*shell2;
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| 366 | int i;
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| 367 | /* This is 2^(1/2) * pi^(5/4) */
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| 368 | const double sqrt2pi54 = 5.9149671727956129;
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| 369 | double AmB,AmB2;
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| 370 |
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| 371 | if (cs2.null() && !int_unit_shell) make_int_unit_shell();
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| 372 |
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| 373 | offset1 = prim_offset1;
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| 374 | int cs1_ncenter = (cs1.null()?1:cs1->ncenter());
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| 375 | for (i1=0; i1<cs1_ncenter; i1++) {
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| 376 | int cs1_nshell_on_center = (cs1.null()?1:cs1->nshell_on_center(i1));
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| 377 | for (j1=0; j1<cs1_nshell_on_center; j1++) {
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| 378 | if (cs1.nonnull()) shell1 = &cs1->shell(i1,j1);
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| 379 | else shell1 = int_unit_shell;
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| 380 | for (k1=0; k1<shell1->nprimitive(); k1++) {
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| 381 | offset2 = prim_offset2;
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| 382 | int cs2_ncenter = (cs2.null()?1:cs2->ncenter());
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| 383 | for (i2=0; i2<cs2_ncenter; i2++) {
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| 384 | int cs2_nshell_on_center = (cs2.null()?1:cs2->nshell_on_center(i2));
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| 385 | for (j2=0; j2<cs2_nshell_on_center; j2++) {
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| 386 | if (cs2.nonnull()) shell2 = &cs2->shell(i2,j2);
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| 387 | else shell2 = int_unit_shell;
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| 388 | for (k2=0; k2<shell2->nprimitive(); k2++) {
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| 389 |
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| 390 | /* The zeta = alpha + beta intermediate. */
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| 391 | int_prim_zeta(offset1,offset2) =
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| 392 | shell1->exponent(k1) + shell2->exponent(k2);
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| 393 |
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| 394 | /* The 1/(2 zeta) intermediate times 2.0. */
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| 395 | int_prim_oo2zeta(offset1,offset2) =
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| 396 | 1.0/int_prim_zeta(offset1,offset2);
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| 397 |
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| 398 | /* The p = (alpha A + beta B) / zeta */
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| 399 | for (i=0; i<3; i++) {
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| 400 | int_prim_p(offset1,offset2,i) =
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| 401 | ( shell1->exponent(k1) * (cs1.null()?0.0
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| 402 | :cs1->molecule()->r(i1,i))
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| 403 | + shell2->exponent(k2) * (cs2.null()?0.0
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| 404 | :cs2->molecule()->r(i2,i)))
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| 405 | * int_prim_oo2zeta(offset1,offset2);
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| 406 | }
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| 407 |
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| 408 | /* Compute AmB^2 */
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| 409 | AmB2 = 0.0;
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| 410 | for (i=0; i<3; i++) {
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| 411 | AmB = (cs2.null()?0.0:cs2->molecule()->r(i2,i))
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| 412 | - (cs1.null()?0.0:cs1->molecule()->r(i1,i));
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| 413 | AmB2 += AmB*AmB;
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| 414 | }
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| 415 |
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| 416 | /* Compute the K intermediate. */
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| 417 | int_prim_k(offset1,offset2) =
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| 418 | sqrt2pi54
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| 419 | * int_prim_oo2zeta(offset1,offset2)
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| 420 | * exp( - shell1->exponent(k1) * shell2->exponent(k2)
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| 421 | * int_prim_oo2zeta(offset1,offset2)
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| 422 | * AmB2 );
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| 423 |
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| 424 | /* Finish the 1/(2 zeta) intermediate. */
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| 425 | int_prim_oo2zeta(offset1,offset2) =
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| 426 | 0.5 * int_prim_oo2zeta(offset1,offset2);
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| 427 |
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| 428 | offset2++;
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| 429 | }
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| 430 | }
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| 431 | }
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| 432 | offset1++;
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| 433 | }
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| 434 | }
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| 435 | }
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| 436 | }
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| 437 |
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| 438 | /////////////////////////////////////////////////////////////////////////////
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| 439 |
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| 440 | // Local Variables:
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| 441 | // mode: c++
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| 442 | // c-file-style: "CLJ-CONDENSED"
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| 443 | // End:
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