| [0b990d] | 1 | //
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| 2 | // tformv3.cc
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| 3 | //
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| 4 | // Copyright (C) 2001 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 | #if defined(__GNUC__)
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| 29 | #pragma implementation
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| 30 | #endif
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| 31 |
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| 32 | #include <stdlib.h>
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| 33 | #include <string.h>
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| 34 | #include <math.h>
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| 35 |
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| 36 | #include <util/misc/formio.h>
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| 37 | #include <chemistry/qc/basis/integral.h>
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| 38 | #include <chemistry/qc/cints/macros.h>
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| 39 | #include <chemistry/qc/cints/tform.h>
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| 40 | #include <chemistry/qc/cints/int1e.h>
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| 41 | #include <chemistry/qc/cints/int2e.h>
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| 42 |
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| 43 | using namespace std;
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| 44 | using namespace sc;
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| 45 |
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| 46 | inline int max(int a,int b) { return (a > b) ? a : b;}
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| 47 | inline void fail()
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| 48 | {
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| 49 | ExEnv::errn() << scprintf("failing module:\n%s",__FILE__) << endl;
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| 50 | abort();
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| 51 | }
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| 52 |
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| 53 | static void transform1e_1(SphericalTransformIter&, double*, double*, int);
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| 54 | static void transform1e_2(SphericalTransformIter&, double*, double*, int, int);
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| 55 | static void transform1e_vec_2(const int, SphericalTransformIter&, double*, double*, int, int);
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| 56 | static void transform2e_1(SphericalTransformIter&, double*, double*, int);
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| 57 | static void transform2e_2(SphericalTransformIter&, double*, double*, int, int, int);
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| 58 | static void transform2e_3(SphericalTransformIter&, double*, double*, int, int, int);
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| 59 | static void transform2e_4(SphericalTransformIter&, double*, double*, int, int);
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| 60 |
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| 61 | void Int1eCints::transform_contrquartets_(double * source_ints_buf, double *target_ints_buf)
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| 62 | {
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| 63 | double *source1, *target1;
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| 64 | double *source2, *target2;
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| 65 | double *source = source_ints_buf;
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| 66 | double *target = target_ints_buf;
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| 67 | double *tmpbuf = tformbuf_;
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| 68 |
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| 69 | for (int gc1=0; gc1<int_shell1_->ncontraction(); gc1++) {
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| 70 | int am1 = int_shell1_->am(gc1);
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| 71 | int is_pure1 = int_shell1_->is_pure(gc1) ? 1 : 0;
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| 72 | int ncart1 = int_shell1_->ncartesian(gc1);
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| 73 | int nbf1 = int_shell1_->nfunction(gc1);
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| 74 |
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| 75 | int target_bf2_offset = 0;
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| 76 | for (int gc2=0; gc2<int_shell2_->ncontraction(); gc2++) {
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| 77 | int am2 = int_shell2_->am(gc2);
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| 78 | int is_pure2 = int_shell2_->is_pure(gc2) ? 1 : 0;
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| 79 | int ncart2 = int_shell2_->ncartesian(gc2);
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| 80 | int nbf2 = int_shell2_->nfunction(gc2);
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| 81 |
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| 82 | int transform_index = 2*is_pure1 + is_pure2;
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| 83 | switch (transform_index) {
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| 84 | case 0:
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| 85 | break;
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| 86 |
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| 87 | case 1:
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| 88 | source2 = source;
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| 89 | target2 = target;
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| 90 | break;
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| 91 |
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| 92 | case 2:
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| 93 | source1 = source;
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| 94 | target1 = target;
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| 95 | break;
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| 96 |
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| 97 | case 3:
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| 98 | source2 = source;
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| 99 | target2 = tmpbuf;
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| 100 | source1 = tmpbuf;
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| 101 | target1 = target;
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| 102 | break;
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| 103 | }
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| 104 |
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| 105 | if (is_pure2) {
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| 106 | SphericalTransformIter stiter(integral_->spherical_transform(am2));
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| 107 | transform1e_2(stiter,source2, target2, ncart1,ncart2);
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| 108 | }
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| 109 | if (is_pure1) {
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| 110 | SphericalTransformIter stiter(integral_->spherical_transform(am1));
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| 111 | transform1e_1(stiter,source1, target1, nbf2);
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| 112 | }
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| 113 |
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| 114 | source += (ncart1*ncart2);
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| 115 | target += (nbf1*nbf2);
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| 116 | }
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| 117 | }
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| 118 | }
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| 119 |
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| 120 | void Int1eCints::transform_contrquartets_vec_(const int ntypes, double * source_ints_buf, double *target_ints_buf)
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| 121 | {
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| 122 | double *source1, *target1;
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| 123 | double *source2, *target2;
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| 124 | double *source = source_ints_buf;
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| 125 | double *target = target_ints_buf;
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| 126 | double *tmpbuf = tformbuf_;
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| 127 |
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| 128 | for (int gc1=0; gc1<int_shell1_->ncontraction(); gc1++) {
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| 129 | int am1 = int_shell1_->am(gc1);
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| 130 | int is_pure1 = int_shell1_->is_pure(gc1) ? 1 : 0;
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| 131 | int ncart1 = int_shell1_->ncartesian(gc1);
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| 132 | int nbf1 = int_shell1_->nfunction(gc1);
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| 133 |
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| 134 | int target_bf2_offset = 0;
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| 135 | for (int gc2=0; gc2<int_shell2_->ncontraction(); gc2++) {
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| 136 | int am2 = int_shell2_->am(gc2);
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| 137 | int is_pure2 = int_shell2_->is_pure(gc2) ? 1 : 0;
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| 138 | int ncart2 = int_shell2_->ncartesian(gc2);
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| 139 | int nbf2 = int_shell2_->nfunction(gc2);
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| 140 |
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| 141 | int transform_index = 2*is_pure1 + is_pure2;
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| 142 | switch (transform_index) {
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| 143 | case 0:
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| 144 | break;
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| 145 |
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| 146 | case 1:
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| 147 | source2 = source;
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| 148 | target2 = target;
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| 149 | break;
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| 150 |
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| 151 | case 2:
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| 152 | source1 = source;
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| 153 | target1 = target;
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| 154 | break;
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| 155 |
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| 156 | case 3:
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| 157 | source2 = source;
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| 158 | target2 = tmpbuf;
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| 159 | source1 = tmpbuf;
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| 160 | target1 = target;
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| 161 | break;
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| 162 | }
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| 163 |
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| 164 | if (is_pure2) {
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| 165 | SphericalTransformIter stiter(integral_->spherical_transform(am2));
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| 166 | transform1e_vec_2(ntypes, stiter, source2, target2, ncart1,ncart2);
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| 167 | }
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| 168 | if (is_pure1) {
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| 169 | SphericalTransformIter stiter(integral_->spherical_transform(am1));
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| 170 | transform1e_1(stiter, source1, target1, nbf2*ntypes);
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| 171 | }
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| 172 |
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| 173 | source += (ntypes*ncart1*ncart2);
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| 174 | target += (ntypes*nbf1*nbf2);
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| 175 | }
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| 176 | }
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| 177 | }
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| 178 |
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| 179 | void Int2eCints::transform_contrquartets_(double * source_ints_buf, double *target_ints_buf)
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| 180 | {
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| 181 | double *source1, *target1;
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| 182 | double *source2, *target2;
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| 183 | double *source3, *target3;
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| 184 | double *source4, *target4;
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| 185 | double *source = source_ints_buf;
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| 186 | double *target = target_ints_buf;
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| 187 | double *tmpbuf = tformbuf_;
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| 188 |
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| 189 | for (int gc1=0; gc1<int_shell1_->ncontraction(); gc1++) {
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| 190 | int am1 = int_shell1_->am(gc1);
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| 191 | int is_pure1 = int_shell1_->is_pure(gc1) ? 1 : 0;
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| 192 | int ncart1 = int_shell1_->ncartesian(gc1);
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| 193 | int nbf1 = int_shell1_->nfunction(gc1);
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| 194 |
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| 195 | int target_bf2_offset = 0;
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| 196 | for (int gc2=0; gc2<int_shell2_->ncontraction(); gc2++) {
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| 197 | int am2 = int_shell2_->am(gc2);
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| 198 | int is_pure2 = int_shell2_->is_pure(gc2) ? 1 : 0;
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| 199 | int ncart2 = int_shell2_->ncartesian(gc2);
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| 200 | int nbf2 = int_shell2_->nfunction(gc2);
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| 201 |
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| 202 | int target_bf3_offset = 0;
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| 203 | for (int gc3=0; gc3<int_shell3_->ncontraction(); gc3++) {
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| 204 | int am3 = int_shell3_->am(gc3);
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| 205 | int is_pure3 = int_shell3_->is_pure(gc3) ? 1 : 0;
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| 206 | int ncart3 = int_shell3_->ncartesian(gc3);
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| 207 | int nbf3 = int_shell3_->nfunction(gc3);
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| 208 |
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| 209 | int target_bf4_offset = 0;
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| 210 | for (int gc4=0; gc4<int_shell4_->ncontraction(); gc4++) {
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| 211 | int am4 = int_shell4_->am(gc4);
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| 212 | int is_pure4 = int_shell4_->is_pure(gc4) ? 1 : 0;
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| 213 | int ncart4 = int_shell4_->ncartesian(gc4);
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| 214 | int nbf4 = int_shell4_->nfunction(gc4);
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| 215 |
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| 216 | int transform_index = 8*is_pure1 + 4*is_pure2 + 2*is_pure3 + is_pure4;
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| 217 | switch (transform_index) {
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| 218 | case 0:
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| 219 | break;
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| 220 |
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| 221 | case 1:
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| 222 | source4 = source;
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| 223 | target4 = target;
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| 224 | break;
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| 225 |
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| 226 | case 2:
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| 227 | source3 = source;
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| 228 | target3 = target;
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| 229 | break;
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| 230 |
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| 231 | case 3:
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| 232 | source4 = source;
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| 233 | target4 = tmpbuf;
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| 234 | source3 = tmpbuf;
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| 235 | target3 = target;
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| 236 | break;
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| 237 |
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| 238 | case 4:
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| 239 | source2 = source;
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| 240 | target2 = target;
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| 241 | break;
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| 242 |
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| 243 | case 5:
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| 244 | source4 = source;
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| 245 | target4 = tmpbuf;
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| 246 | source2 = tmpbuf;
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| 247 | target2 = target;
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| 248 | break;
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| 249 |
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| 250 | case 6:
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| 251 | source3 = source;
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| 252 | target3 = tmpbuf;
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| 253 | source2 = tmpbuf;
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| 254 | target2 = target;
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| 255 | break;
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| 256 |
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| 257 | case 7:
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| 258 | source4 = source;
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| 259 | target4 = tmpbuf;
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| 260 | source3 = tmpbuf;
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| 261 | target3 = source;
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| 262 | source2 = source;
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| 263 | target2 = target;
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| 264 | break;
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| 265 |
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| 266 | case 8:
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| 267 | source1 = source;
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| 268 | target1 = target;
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| 269 | break;
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| 270 |
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| 271 | case 9:
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| 272 | source4 = source;
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| 273 | target4 = tmpbuf;
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| 274 | source1 = tmpbuf;
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| 275 | target1 = target;
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| 276 | break;
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| 277 |
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| 278 | case 10:
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| 279 | source3 = source;
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| 280 | target3 = tmpbuf;
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| 281 | source1 = tmpbuf;
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| 282 | target1 = target;
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| 283 | break;
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| 284 |
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| 285 | case 11:
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| 286 | source4 = source;
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| 287 | target4 = tmpbuf;
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| 288 | source3 = tmpbuf;
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| 289 | target3 = source;
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| 290 | source1 = source;
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| 291 | target1 = target;
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| 292 | break;
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| 293 |
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| 294 | case 12:
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| 295 | source2 = source;
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| 296 | target2 = tmpbuf;
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| 297 | source1 = tmpbuf;
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| 298 | target1 = target;
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| 299 | break;
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| 300 |
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| 301 | case 13:
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| 302 | source4 = source;
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| 303 | target4 = tmpbuf;
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| 304 | source2 = tmpbuf;
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| 305 | target2 = source;
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| 306 | source1 = source;
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| 307 | target1 = target;
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| 308 | break;
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| 309 |
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| 310 | case 14:
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| 311 | source3 = source;
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| 312 | target3 = tmpbuf;
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| 313 | source2 = tmpbuf;
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| 314 | target2 = source;
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| 315 | source1 = source;
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| 316 | target1 = target;
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| 317 | break;
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| 318 |
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| 319 | case 15:
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| 320 | source4 = source;
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| 321 | target4 = tmpbuf;
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| 322 | source3 = tmpbuf;
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| 323 | target3 = source;
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| 324 | source2 = source;
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| 325 | target2 = tmpbuf;
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| 326 | source1 = tmpbuf;
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| 327 | target1 = target;
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| 328 | break;
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| 329 | }
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| 330 |
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| 331 | if (is_pure4) {
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| 332 | SphericalTransformIter stiter(integral_->spherical_transform(am4));
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| 333 | transform2e_4(stiter, source4, target4, ncart1*ncart2*ncart3,ncart4);
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| 334 | }
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| 335 | if (is_pure3) {
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| 336 | SphericalTransformIter stiter(integral_->spherical_transform(am3));
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| 337 | transform2e_3(stiter,source3, target3, ncart1*ncart2,ncart3,nbf4);
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| 338 | }
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| 339 | if (is_pure2) {
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| 340 | SphericalTransformIter stiter(integral_->spherical_transform(am2));
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| 341 | transform2e_2(stiter,source2, target2, ncart1,ncart2,nbf3*nbf4);
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| 342 | }
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| 343 | if (is_pure1) {
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| 344 | SphericalTransformIter stiter(integral_->spherical_transform(am1));
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| 345 | transform2e_1(stiter,source1, target1, nbf2*nbf3*nbf4);
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| 346 | }
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| 347 |
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| 348 | source += (ncart1*ncart2*ncart3*ncart4);
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| 349 | target += (nbf1*nbf2*nbf3*nbf4);
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| 350 | }
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| 351 | }
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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 |
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| 357 | static void transform1e_1(SphericalTransformIter& sti, double *s, double *t, int nl)
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| 358 | {
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| 359 | memset(t,0,sti.n()*nl*sizeof(double));
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| 360 |
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| 361 | for (sti.begin(); sti.ready(); sti.next()) {
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| 362 | double *sptr = s + sti.cartindex()*nl;
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| 363 | double *tptr = t + sti.pureindex()*nl;
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| 364 | double coef = sti.coef();
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| 365 | for(int l=0; l<nl; l++)
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| 366 | *(tptr++) += coef * *(sptr++);
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| 367 | }
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| 368 | }
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| 369 |
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| 370 | static void transform1e_2(SphericalTransformIter& sti, double *s, double *t, int nk, int nl)
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| 371 | {
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| 372 | const int sl = nl;
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| 373 | const int tl = sti.n();
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| 374 |
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| 375 | memset(t,0,nk*tl*sizeof(double));
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| 376 |
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| 377 | for (sti.begin(); sti.ready(); sti.next()) {
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| 378 | double *sptr = s + sti.cartindex();
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| 379 | double *tptr = t + sti.pureindex();
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| 380 | double coef = sti.coef();
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| 381 | for(int k=0; k<nk; k++,sptr+=sl,tptr+=tl) {
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| 382 | *(tptr) += coef * *(sptr);
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| 383 | }
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| 384 | }
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| 385 | }
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| 386 |
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| 387 | static void transform1e_vec_2(const int ntypes, SphericalTransformIter& sti, double *s, double *t, int nk, int nl)
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| 388 | {
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| 389 | const int sl = nl*ntypes;
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| 390 | const int tl = sti.n()*ntypes;
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| 391 |
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| 392 | memset(t,0,nk*tl*sizeof(double));
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| 393 |
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| 394 | for (sti.begin(); sti.ready(); sti.next()) {
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| 395 | double *sptr = s + sti.cartindex()*ntypes;
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| 396 | double *tptr = t + sti.pureindex()*ntypes;
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| 397 | double coef = sti.coef();
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| 398 | for(int k=0; k<nk; k++,sptr+=sl,tptr+=tl) {
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| 399 | for(int type=0; type<ntypes; type++)
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| 400 | tptr[type] += coef * sptr[type];
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| 401 | }
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| 402 | }
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| 403 | }
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| 404 |
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| 405 | static void transform2e_1(SphericalTransformIter& sti, double *s, double *t, int njkl)
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| 406 | {
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| 407 | memset(t,0,sti.n()*njkl*sizeof(double));
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| 408 |
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| 409 | for (sti.begin(); sti.ready(); sti.next()) {
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| 410 | double *sptr = s + sti.cartindex()*njkl;
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| 411 | double *tptr = t + sti.pureindex()*njkl;
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| 412 | double coef = sti.coef();
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| 413 | for(int jkl=0; jkl<njkl; jkl++)
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| 414 | *(tptr++) += coef * *(sptr++);
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| 415 | }
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| 416 | }
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| 417 |
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| 418 | static void transform2e_2(SphericalTransformIter& sti, double *s, double *t, int ni, int nj, int nkl)
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| 419 | {
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| 420 | int sj = sti.n();
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| 421 | const int sjkl = nj*nkl;
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| 422 | const int tjkl = sj*nkl;
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| 423 |
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| 424 | memset(t,0,ni*tjkl*sizeof(double));
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| 425 |
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| 426 | for (sti.begin(); sti.ready(); sti.next()) {
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| 427 | double *sptr = s + sti.cartindex()*nkl;
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| 428 | double *tptr = t + sti.pureindex()*nkl;
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| 429 | double coef = sti.coef();
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| 430 | for(int i=0; i<ni; i++,sptr+=sjkl,tptr+=tjkl) {
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| 431 | for(int kl=0; kl<nkl; kl++)
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| 432 | tptr[kl] += coef * sptr[kl];
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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 | static void transform2e_3(SphericalTransformIter& sti, double *s, double *t, int nij, int nk, int nl)
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| 438 | {
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| 439 | int sk = sti.n();
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| 440 | const int skl = nk*nl;
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| 441 | const int tkl = sk*nl;
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| 442 |
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| 443 | memset(t,0,nij*tkl*sizeof(double));
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| 444 |
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| 445 | for (sti.begin(); sti.ready(); sti.next()) {
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| 446 | double *sptr = s + sti.cartindex()*nl;
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| 447 | double *tptr = t + sti.pureindex()*nl;
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| 448 | double coef = sti.coef();
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| 449 | for(int ij=0; ij<nij; ij++,sptr+=skl,tptr+=tkl) {
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| 450 | for(int l=0; l<nl; l++)
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| 451 | tptr[l] += coef * sptr[l];
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| 452 | }
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| 453 | }
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| 454 | }
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| 455 |
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| 456 | static void transform2e_4(SphericalTransformIter& sti, double *s, double *t, int nijk, int nl)
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| 457 | {
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| 458 | const int sl = nl;
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| 459 | const int tl = sti.n();
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| 460 |
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| 461 | memset(t,0,nijk*tl*sizeof(double));
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| 462 |
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| 463 | for (sti.begin(); sti.ready(); sti.next()) {
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| 464 | double *sptr = s + sti.cartindex();
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| 465 | double *tptr = t + sti.pureindex();
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| 466 | double coef = sti.coef();
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| 467 | for(int ijk=0; ijk<nijk; ijk++,sptr+=sl,tptr+=tl) {
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| 468 | *(tptr) += coef * *(sptr);
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| 469 | }
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| 470 | }
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| 471 | }
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| 472 |
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| 473 |
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| 474 | /////////////////////////////////////////////////////////////////////////////
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| 475 |
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| 476 | // Local Variables:
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| 477 | // mode: c++
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| 478 | // c-file-style: "CLJ-CONDENSED"
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| 479 | // End:
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