Tinker9 70bd052 (Thu Nov 9 12:11:35 2023 -0800)
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pairfieldaplus.h
1#pragma once
2#include "ff/elec.h"
3#include "math/realn.h"
4#include "seq/add.h"
5#include "seq/damp.h"
6#include "seq/dampaplus.h"
7
8namespace tinker {
9#pragma acc routine seq
10template <class ETYP>
11SEQ_CUDA
12void pair_dfield_aplus(real r2, real xr, real yr, real zr, real dscale, real ci,
13 real dix, real diy, real diz, real pdi, real ddi, real qixx, real qixy,
14 real qixz, real qiyy, real qiyz, real qizz, real ck, real dkx, real dky,
15 real dkz, real pdk, real ddk, real qkxx, real qkxy, real qkxz, real qkyy,
16 real qkyz, real qkzz, real aewald, real& restrict fidx, real& restrict fidy,
17 real& restrict fidz, real& restrict fkdx, real& restrict fkdy,
18 real& restrict fkdz)
19{
20 real r = REAL_SQRT(r2);
21 real invr1 = REAL_RECIP(r);
22 real rr2 = invr1 * invr1;
23
24 real scale3, scale5, scale7;
25 damp_aplus3(r, pdi, ddi, pdk, ddk, scale3, scale5, scale7);
26
27 real bn[4];
28 if CONSTEXPR (eq<ETYP, EWALD>()) damp_ewald<4>(bn, r, invr1, rr2, aewald);
29 real rr1 = invr1;
30 real rr3 = rr1 * rr2;
31 real rr5 = 3 * rr1 * rr2 * rr2;
32 real rr7 = 15 * rr1 * rr2 * rr2 * rr2;
33
34 real dir = dix * xr + diy * yr + diz * zr;
35 real qix = qixx * xr + qixy * yr + qixz * zr;
36 real qiy = qixy * xr + qiyy * yr + qiyz * zr;
37 real qiz = qixz * xr + qiyz * yr + qizz * zr;
38 real qir = qix * xr + qiy * yr + qiz * zr;
39 real dkr = dkx * xr + dky * yr + dkz * zr;
40 real qkx = qkxx * xr + qkxy * yr + qkxz * zr;
41 real qky = qkxy * xr + qkyy * yr + qkyz * zr;
42 real qkz = qkxz * xr + qkyz * yr + qkzz * zr;
43 real qkr = qkx * xr + qky * yr + qkz * zr;
44
45 real3 dixyz = make_real3(dix, diy, diz);
46 real3 dkxyz = make_real3(dkx, dky, dkz);
47 real3 qixyz = make_real3(qix, qiy, qiz);
48 real3 qkxyz = make_real3(qkx, qky, qkz);
49 real3 dr = make_real3(xr, yr, zr);
50 real c1;
51 real3 inci, inck;
52
53 // d-field
54
55 if CONSTEXPR (eq<ETYP, EWALD>()) {
56 bn[1] -= (1 - scale3) * rr3;
57 bn[2] -= (1 - scale5) * rr5;
58 bn[3] -= (1 - scale7) * rr7;
59 } else if CONSTEXPR (eq<ETYP, NON_EWALD>()) {
60 bn[1] = dscale * scale3 * rr3;
61 bn[2] = dscale * scale5 * rr5;
62 bn[3] = dscale * scale7 * rr7;
63 }
64
65 c1 = -(bn[1] * ck - bn[2] * dkr + bn[3] * qkr);
66 inci = c1 * dr - bn[1] * dkxyz + 2 * bn[2] * qkxyz;
67 fidx += inci.x;
68 fidy += inci.y;
69 fidz += inci.z;
70
71 c1 = (bn[1] * ci + bn[2] * dir + bn[3] * qir);
72 inck = c1 * dr - bn[1] * dixyz - 2 * bn[2] * qixyz;
73 fkdx += inck.x;
74 fkdy += inck.y;
75 fkdz += inck.z;
76}
77
78#pragma acc routine seq
79template <class ETYP>
80SEQ_CUDA
81void pair_dfield_aplus_v2(real r2, real xr, real yr, real zr, real dscale,
82 real ci, real dix, real diy, real diz, real pdi, real ddi, real qixx,
83 real qixy, real qixz, real qiyy, real qiyz, real qizz, real ck, real dkx,
84 real dky, real dkz, real pdk, real ddk, real qkxx, real qkxy, real qkxz,
85 real qkyy, real qkyz, real qkzz, real aewald, real& restrict fidx,
86 real& restrict fidy, real& restrict fidz, real& restrict fkdx,
87 real& restrict fkdy, real& restrict fkdz)
88{
89 real r = REAL_SQRT(r2);
90 real invr1 = REAL_RECIP(r);
91 real rr2 = invr1 * invr1;
92
93 real scale3, scale5, scale7;
94 damp_aplus3(r, pdi, ddi, pdk, ddk, scale3, scale5, scale7);
95
96 real bn[4];
97 if CONSTEXPR (eq<ETYP, EWALD>()) damp_ewald<4>(bn, r, invr1, rr2, aewald);
98 real rr1 = invr1;
99 real rr3 = rr1 * rr2;
100 real rr5 = 3 * rr1 * rr2 * rr2;
101 real rr7 = 15 * rr1 * rr2 * rr2 * rr2;
102
103 real dir = dix * xr + diy * yr + diz * zr;
104 real qix = qixx * xr + qixy * yr + qixz * zr;
105 real qiy = qixy * xr + qiyy * yr + qiyz * zr;
106 real qiz = qixz * xr + qiyz * yr + qizz * zr;
107 real qir = qix * xr + qiy * yr + qiz * zr;
108 real dkr = dkx * xr + dky * yr + dkz * zr;
109 real qkx = qkxx * xr + qkxy * yr + qkxz * zr;
110 real qky = qkxy * xr + qkyy * yr + qkyz * zr;
111 real qkz = qkxz * xr + qkyz * yr + qkzz * zr;
112 real qkr = qkx * xr + qky * yr + qkz * zr;
113
114 real3 dixyz = make_real3(dix, diy, diz);
115 real3 dkxyz = make_real3(dkx, dky, dkz);
116 real3 qixyz = make_real3(qix, qiy, qiz);
117 real3 qkxyz = make_real3(qkx, qky, qkz);
118 real3 dr = make_real3(xr, yr, zr);
119 real c1;
120 real3 inci, inck;
121
122 // d-field
123 if CONSTEXPR (eq<ETYP, EWALD>()) {
124 bn[1] -= (1 - dscale * scale3) * rr3;
125 bn[2] -= (1 - dscale * scale5) * rr5;
126 bn[3] -= (1 - dscale * scale7) * rr7;
127 } else if CONSTEXPR (eq<ETYP, NON_EWALD>()) {
128 bn[1] = dscale * scale3 * rr3;
129 bn[2] = dscale * scale5 * rr5;
130 bn[3] = dscale * scale7 * rr7;
131 }
132
133 c1 = -(bn[1] * ck - bn[2] * dkr + bn[3] * qkr);
134 inci = c1 * dr - bn[1] * dkxyz + 2 * bn[2] * qkxyz;
135 fidx += inci.x;
136 fidy += inci.y;
137 fidz += inci.z;
138
139 c1 = (bn[1] * ci + bn[2] * dir + bn[3] * qir);
140 inck = c1 * dr - bn[1] * dixyz - 2 * bn[2] * qixyz;
141 fkdx += inck.x;
142 fkdy += inck.y;
143 fkdz += inck.z;
144}
145
146#pragma acc routine seq
147template <class ETYP>
148SEQ_CUDA
149void pair_ufield_aplus(real r2, real xr, real yr, real zr, real uscale, //
150 real uindi0, real uindi1, real uindi2, //
151 real pdi, real pti, //
152 real uindk0, real uindk1, real uindk2, //
153 real pdk, real ptk, //
154 real aewald, real& restrict fidx, real& restrict fidy, real& restrict fidz,
155 real& restrict fkdx, real& restrict fkdy, real& restrict fkdz)
156{
157 real r = REAL_SQRT(r2);
158 real invr1 = REAL_RECIP(r);
159 real rr2 = invr1 * invr1;
160
161 real scale3, scale5;
162 damp_thole2(r, pdi, pti, pdk, ptk, scale3, scale5);
163
164 real bn[3];
165 if CONSTEXPR (eq<ETYP, EWALD>()) damp_ewald<3>(bn, r, invr1, rr2, aewald);
166 real rr1 = invr1;
167 real rr3 = rr1 * rr2;
168 real rr5 = 3 * rr1 * rr2 * rr2;
169
170 if CONSTEXPR (eq<ETYP, EWALD>()) {
171 bn[1] -= (1 - scale3) * rr3;
172 bn[2] -= (1 - scale5) * rr5;
173 } else if CONSTEXPR (eq<ETYP, NON_EWALD>()) {
174 bn[1] = uscale * scale3 * rr3;
175 bn[2] = uscale * scale5 * rr5;
176 }
177
178 real coef;
179 real3 inci, inck;
180 real3 dr = make_real3(xr, yr, zr);
181 real3 uid = make_real3(uindi0, uindi1, uindi2);
182 real3 ukd = make_real3(uindk0, uindk1, uindk2);
183
184 coef = bn[2] * dot3(dr, ukd);
185 inci = coef * dr - bn[1] * ukd;
186 fidx += inci.x;
187 fidy += inci.y;
188 fidz += inci.z;
189
190 coef = bn[2] * dot3(dr, uid);
191 inck = coef * dr - bn[1] * uid;
192 fkdx += inck.x;
193 fkdy += inck.y;
194 fkdz += inck.z;
195}
196
197#pragma acc routine seq
198template <class ETYP>
199SEQ_CUDA
200void pair_ufield_aplus_v2(real r2, real xr, real yr, real zr, real uscale, //
201 real uindi0, real uindi1, real uindi2, //
202 real pdi, real pti, //
203 real uindk0, real uindk1, real uindk2, //
204 real pdk, real ptk, //
205 real aewald, real& restrict fidx, real& restrict fidy, real& restrict fidz,
206 real& restrict fkdx, real& restrict fkdy, real& restrict fkdz)
207{
208 real r = REAL_SQRT(r2);
209 real invr1 = REAL_RECIP(r);
210 real rr2 = invr1 * invr1;
211
212 real scale3, scale5;
213 damp_thole2(r, pdi, pti, pdk, ptk, scale3, scale5);
214
215 real bn[3];
216 if CONSTEXPR (eq<ETYP, EWALD>()) damp_ewald<3>(bn, r, invr1, rr2, aewald);
217 real rr1 = invr1;
218 real rr3 = rr1 * rr2;
219 real rr5 = 3 * rr1 * rr2 * rr2;
220
221 if CONSTEXPR (eq<ETYP, EWALD>()) {
222 bn[1] -= (1 - uscale * scale3) * rr3;
223 bn[2] -= (1 - uscale * scale5) * rr5;
224 } else if CONSTEXPR (eq<ETYP, NON_EWALD>()) {
225 bn[1] = uscale * scale3 * rr3;
226 bn[2] = uscale * scale5 * rr5;
227 }
228
229 real coef;
230 real3 inci, inck;
231 real3 dr = make_real3(xr, yr, zr);
232 real3 uid = make_real3(uindi0, uindi1, uindi2);
233 real3 ukd = make_real3(uindk0, uindk1, uindk2);
234
235 coef = bn[2] * dot3(dr, ukd);
236 inci = coef * dr - bn[1] * ukd;
237 fidx += inci.x;
238 fidy += inci.y;
239 fidz += inci.z;
240
241 coef = bn[2] * dot3(dr, uid);
242 inck = coef * dr - bn[1] * uid;
243 fkdx += inck.x;
244 fkdy += inck.y;
245 fkdz += inck.z;
246}
247}
tinker::float3::x
float x
Definition: acc/realndef.h:49
tinker::float3::y
float y
Definition: acc/realndef.h:49
tinker::float3::z
float z
Definition: acc/realndef.h:49
SEQ_CUDA
#define SEQ_CUDA
Definition: acc/seqdef.h:12
tinker::float3
Definition: acc/realndef.h:48
restrict
#define restrict
Definition: macro.h:51
CONSTEXPR
#define CONSTEXPR
Definition: macro.h:61
tinker::dot3
__device__ real dot3(real3 a, real3 b)
Definition: realn.h:84
tinker::real
float real
Definition: precision.h:80
tinker
Definition: testrt.h:9
tinker::pair_dfield_aplus_v2
__device__ void pair_dfield_aplus_v2(real r2, real xr, real yr, real zr, real dscale, real ci, real dix, real diy, real diz, real pdi, real ddi, real qixx, real qixy, real qixz, real qiyy, real qiyz, real qizz, real ck, real dkx, real dky, real dkz, real pdk, real ddk, real qkxx, real qkxy, real qkxz, real qkyy, real qkyz, real qkzz, real aewald, real &__restrict__ fidx, real &__restrict__ fidy, real &__restrict__ fidz, real &__restrict__ fkdx, real &__restrict__ fkdy, real &__restrict__ fkdz)
Definition: pairfieldaplus.h:81
tinker::pair_ufield_aplus
__device__ void pair_ufield_aplus(real r2, real xr, real yr, real zr, real uscale, real uindi0, real uindi1, real uindi2, real pdi, real pti, real uindk0, real uindk1, real uindk2, real pdk, real ptk, real aewald, real &__restrict__ fidx, real &__restrict__ fidy, real &__restrict__ fidz, real &__restrict__ fkdx, real &__restrict__ fkdy, real &__restrict__ fkdz)
Definition: pairfieldaplus.h:149
tinker::pair_ufield_aplus_v2
__device__ void pair_ufield_aplus_v2(real r2, real xr, real yr, real zr, real uscale, real uindi0, real uindi1, real uindi2, real pdi, real pti, real uindk0, real uindk1, real uindk2, real pdk, real ptk, real aewald, real &__restrict__ fidx, real &__restrict__ fidy, real &__restrict__ fidz, real &__restrict__ fkdx, real &__restrict__ fkdy, real &__restrict__ fkdz)
Definition: pairfieldaplus.h:200
tinker::pair_dfield_aplus
__device__ void pair_dfield_aplus(real r2, real xr, real yr, real zr, real dscale, real ci, real dix, real diy, real diz, real pdi, real ddi, real qixx, real qixy, real qixz, real qiyy, real qiyz, real qizz, real ck, real dkx, real dky, real dkz, real pdk, real ddk, real qkxx, real qkxy, real qkxz, real qkyy, real qkyz, real qkzz, real aewald, real &__restrict__ fidx, real &__restrict__ fidy, real &__restrict__ fidz, real &__restrict__ fkdx, real &__restrict__ fkdy, real &__restrict__ fkdz)
Definition: pairfieldaplus.h:12
tinker::damp_aplus3
__device__ void damp_aplus3(real r, real pdi, real ddi, real pdk, real ddk, real &__restrict__ scale3, real &__restrict__ scale5, real &__restrict__ scale7)
Definition: dampaplus.h:131
tinker::damp_thole2
__device__ void damp_thole2(real r, real pdi, real pti, real pdk, real ptk, real &__restrict__ scale3, real &__restrict__ scale5)
Definition: damp.h:21
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