1 //
2 // BAGEL - Brilliantly Advanced General Electronic Structure Library
3 // Filename: complexmomentumbatch.cc
4 // Copyright (C) 2014 Toru Shiozaki
5 //
6 // Author: Ryan D. Reynolds <RyanDReynolds@u.northwestern.edu>
7 // Maintainer: Shiozaki group
8 //
9 // This file is part of the BAGEL package.
10 //
11 // This program is free software: you can redistribute it and/or modify
12 // it under the terms of the GNU General Public License as published by
13 // the Free Software Foundation, either version 3 of the License, or
14 // (at your option) any later version.
15 //
16 // This program is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU General Public License for more details.
20 //
21 // You should have received a copy of the GNU General Public License
22 // along with this program. If not, see <http://www.gnu.org/licenses/>.
23 //
24
25
26 #include <complex>
27 #include <src/integral/carsphlist.h>
28 #include <src/integral/compos/complexmomentumbatch.h>
29
30 using namespace std;
31 using namespace bagel;
32
33 const static CCarSphList carsphlist;
34
35
compute()36 void ComplexMomentumBatch::compute() {
37
38 const CSortList sort_(spherical_);
39
40 complex<double>* const intermediate_p = stack_->get<complex<double>>(size_block_*3);
41 fill_n(intermediate_p, size_block_*3, 0.0);
42 perform_VRR(intermediate_p);
43
44 for (int i = 0; i != 3; ++i) {
45 complex<double>* const cdata = data_ + i*size_block_;
46 const complex<double>* const csource = intermediate_p + i*size_block_;
47 complex<double>* const intermediate_c = stack_->get<complex<double>>(cont0_ * cont1_ * asize_intermediate_);
48 fill_n(intermediate_c, cont0_ * cont1_ * asize_intermediate_, 0.0);
49 perform_contraction(asize_intermediate_, csource, prim0_, prim1_, intermediate_c,
50 basisinfo_[0]->contractions(), basisinfo_[0]->contraction_ranges(), cont0_,
51 basisinfo_[1]->contractions(), basisinfo_[1]->contraction_ranges(), cont1_);
52
53 if (basisinfo_[0]->spherical() && basisinfo_[1]->spherical()) {
54 // transform both indices to spherical
55 complex<double>* const intermediate_i = stack_->get<complex<double>>(cont0_ * cont1_ * asize_final_);
56 fill_n(intermediate_i, cont0_ * cont1_ * asize_final_, 0.0);
57 const unsigned int carsph_index = basisinfo_[0]->angular_number() * ANG_HRR_END + basisinfo_[1]->angular_number();
58 const int nloops = cont0_ * cont1_;
59 carsphlist.carsphfunc_call(carsph_index, nloops, intermediate_c, intermediate_i);
60
61 const unsigned int sort_index = basisinfo_[1]->angular_number() * ANG_HRR_END + basisinfo_[0]->angular_number();
62 sort_.sortfunc_call(sort_index, cdata, intermediate_i, cont1_, cont0_, 1, swap01_);
63 stack_->release(cont0_ * cont1_ * asize_final_, intermediate_i);
64 } else {
65 const unsigned int sort_index = basisinfo_[1]->angular_number() * ANG_HRR_END + basisinfo_[0]->angular_number();
66 sort_.sortfunc_call(sort_index, cdata, intermediate_c, cont1_, cont0_, 1, swap01_);
67 }
68
69 stack_->release(cont0_ * cont1_ * asize_intermediate_, intermediate_c);
70 }
71 stack_->release(size_block_*3, intermediate_p);
72
73 }
74
75
perform_VRR(complex<double> * intermediate)76 void ComplexMomentumBatch::perform_VRR(complex<double>* intermediate) {
77 const int amax2 = amax1_+1;
78 const int worksize = amax2;
79 complex<double>* worksx = stack_->get<complex<double>>(worksize*worksize);
80 complex<double>* worksy = stack_->get<complex<double>>(worksize*worksize);
81 complex<double>* worksz = stack_->get<complex<double>>(worksize*worksize);
82
83 complex<double> imag (0.0, 1.0);
84 if (swap01_) imag *= -1.0;
85 const double Bx = basisinfo_[1]->position(0);
86 const double By = basisinfo_[1]->position(1);
87 const double Bz = basisinfo_[1]->position(2);
88 const double A_Bx = basisinfo_[1]->vector_potential(0);
89 const double A_By = basisinfo_[1]->vector_potential(1);
90 const double A_Bz = basisinfo_[1]->vector_potential(2);
91 const double field_x_half = 0.5 * magnetic_field_[0];
92 const double field_y_half = 0.5 * magnetic_field_[1];
93 const double field_z_half = 0.5 * magnetic_field_[2];
94
95 for (int ii = 0; ii != prim0_*prim1_; ++ii) {
96 // Perform VRR
97 int offset_ii = ii*asize_intermediate_;
98 const double cop = 1.0 / xp_[ii];
99 const double cb = xb_[ii];
100 const complex<double> cxpa = P_[ii*3 ]-basisinfo_[0]->position(0);
101 const complex<double> cypa = P_[ii*3+1]-basisinfo_[0]->position(1);
102 const complex<double> czpa = P_[ii*3+2]-basisinfo_[0]->position(2);
103 complex<double>* current_data = &intermediate[offset_ii];
104
105 // obtain S(0, 0)
106 worksx[0] = coeffsx_[ii];
107 worksy[0] = coeffsy_[ii];
108 worksz[0] = coeffsz_[ii];
109
110 // obtain S(1, 0)
111 worksx[1] = cxpa*worksx[0];
112 worksy[1] = cypa*worksy[0];
113 worksz[1] = czpa*worksz[0];
114
115 for (int i = 2; i != amax2; ++i) {
116 // obtain S(i, 0)
117 worksx[i] = cxpa*worksx[i-1]+0.5*(i-1)*cop*worksx[i-2];
118 worksy[i] = cypa*worksy[i-1]+0.5*(i-1)*cop*worksy[i-2];
119 worksz[i] = czpa*worksz[i-1]+0.5*(i-1)*cop*worksz[i-2];
120 }
121
122 // peform HRR
123 for (int j = 1; j <= ang1_ + 1; ++j) {
124 for (int i = 0; i != amax2 - j; ++i) {
125 // obtain S(i, j)
126 worksx[j*amax2+i] = AB_[0]*worksx[(j-1)*amax2+i]+worksx[(j-1)*amax2+i+1];
127 worksy[j*amax2+i] = AB_[1]*worksy[(j-1)*amax2+i]+worksy[(j-1)*amax2+i+1];
128 worksz[j*amax2+i] = AB_[2]*worksz[(j-1)*amax2+i]+worksz[(j-1)*amax2+i+1];
129 }
130 }
131
132 complex<double> Sx, Sy, Sz; // operator = 1
133 complex<double> ox, oy, oz; // operator = x
134 complex<double> dx, dy, dz; // operator = d/dx
135
136 // now we obtain the output
137 assert((ang0_+1)*(ang0_+2)*(ang1_+1)*(ang1_+2)/4 == asize_intermediate_);
138
139 int cnt = 0;
140 for (int iz = 0; iz <= ang0_; ++iz) {
141 for (int iy = 0; iy <= ang0_-iz; ++iy) {
142 const int ix = ang0_-iy-iz;
143 if (ix >= 0) {
144 for (int jz = 0; jz <= ang1_; ++jz) {
145 for (int jy = 0; jy <= ang1_-jz; ++jy) {
146 const int jx = ang1_-jy-jz;
147 if (jx >= 0) {
148 const double jxd = jx;
149 const double jyd = jy;
150 const double jzd = jz;
151 complex<double> minus1x = 0.0;
152 complex<double> minus1y = 0.0;
153 complex<double> minus1z = 0.0;
154 if (jx > 0) minus1x = jxd * worksx[ix+amax2*(jx-1)];
155 if (jy > 0) minus1y = jyd * worksy[iy+amax2*(jy-1)];
156 if (jz > 0) minus1z = jzd * worksz[iz+amax2*(jz-1)];
157
158 Sx = worksx[ix + amax2 * jx];
159 Sy = worksy[iy + amax2 * jy];
160 Sz = worksz[iz + amax2 * jz];
161
162 ox = worksx[ix + amax2 * (jx+1)] + Bx * worksx[ix + amax2 * jx];
163 oy = worksy[iy + amax2 * (jy+1)] + By * worksy[iy + amax2 * jy];
164 oz = worksz[iz + amax2 * (jz+1)] + Bz * worksz[iz + amax2 * jz];
165
166 dx = minus1x - 2.0 * cb * worksx[ix+amax2 * (jx+1)] - imag * A_Bx * worksx[ix + amax2 * jx];
167 dy = minus1y - 2.0 * cb * worksy[iy+amax2 * (jy+1)] - imag * A_By * worksy[iy + amax2 * jy];
168 dz = minus1z - 2.0 * cb * worksz[iz+amax2 * (jz+1)] - imag * A_Bz * worksz[iz + amax2 * jz];
169
170 current_data[cnt ] = -imag * dx * Sy * Sz;
171 current_data[cnt+size_block_ ] = -imag * Sx * dy * Sz;
172 current_data[cnt+size_block_*2] = -imag * Sx * Sy * dz;
173
174 current_data[cnt ] += field_y_half * Sx * Sy * oz;
175 current_data[cnt+size_block_ ] += field_z_half * ox * Sy * Sz;
176 current_data[cnt+size_block_*2] += field_x_half * Sx * oy * Sz;
177 current_data[cnt ] -= field_z_half * Sx * oy * Sz;
178 current_data[cnt+size_block_ ] -= field_x_half * Sx * Sy * oz;
179 current_data[cnt+size_block_*2] -= field_y_half * ox * Sy * Sz;
180 ++cnt;
181 }
182 }
183 }
184 }
185 }
186 }
187 assert(cnt == asize_intermediate_);
188
189 } // end of prim exponent loop
190
191 stack_->release(worksize*worksize, worksz);
192 stack_->release(worksize*worksize, worksy);
193 stack_->release(worksize*worksize, worksx);
194 }
195
get_P(const double coord1,const double coord2,const double exp1,const double exp2,const double one12,const int dim,const bool swap)196 complex<double> ComplexMomentumBatch::get_P(const double coord1, const double coord2, const double exp1, const double exp2, const double one12,
197 const int dim, const bool swap) {
198 const double Areal = coord1*exp1;
199 const double Breal = coord2*exp2;
200 const double Aimag = basisinfo_[0]->vector_potential(dim);
201 const double Bimag = basisinfo_[1]->vector_potential(dim);
202 const double imag = 0.5 * (swap ? Bimag - Aimag : Aimag - Bimag );
203 const complex<double> num (Areal + Breal, imag);
204 return num * one12;
205 }
206
207