Line data Source code
1 : /*----------------------------------------------------------------------------*/
2 : /* CP2K: A general program to perform molecular dynamics simulations */
3 : /* Copyright 2000-2024 CP2K developers group <https://cp2k.org> */
4 : /* */
5 : /* SPDX-License-Identifier: BSD-3-Clause */
6 : /*----------------------------------------------------------------------------*/
7 : #ifndef GRID_COMMON_H
8 : #define GRID_COMMON_H
9 :
10 : #define GRID_STRINGIFY(SYMBOL) #SYMBOL
11 :
12 : // GCC added the simd pragma with version 6.
13 : #if defined(__GNUC__) && !defined(__INTEL_COMPILER) && __GNUC__ < 6
14 : #define GRID_PRAGMA_SIMD(OBJS, N)
15 : // Intel added the simd pragma with version 19.00.
16 : #elif defined(__INTEL_COMPILER) && __INTEL_COMPILER < 1900
17 : #define GRID_PRAGMA_SIMD(OBJS, N)
18 : // All compilers support the same syntax defined by the OpenMP standard.
19 : #else
20 : #define GRID_PRAGMA_SIMD(OBJS, N) \
21 : _Pragma(GRID_STRINGIFY(omp simd linear OBJS simdlen(N)))
22 : #endif
23 :
24 : // GCC added the unroll pragma with version 8 and...
25 : #if defined(__GNUC__) && !defined(__INTEL_COMPILER) && __GNUC__ < 8
26 : #define GRID_PRAGMA_UNROLL(N)
27 : #define GRID_PRAGMA_UNROLL_UP_TO(N)
28 : // ...chose a custom syntax.
29 : #elif defined(__GNUC__) && !defined(__INTEL_COMPILER) && __GNUC__ >= 8
30 : #define GRID_PRAGMA_UNROLL(N) _Pragma(GRID_STRINGIFY(GCC unroll N))
31 : #define GRID_PRAGMA_UNROLL_UP_TO(N) _Pragma(GRID_STRINGIFY(GCC unroll N))
32 : // Most other compilers support a common syntax.
33 : #else
34 : #define GRID_PRAGMA_UNROLL(N) _Pragma(GRID_STRINGIFY(unroll(N)))
35 : #define GRID_PRAGMA_UNROLL_UP_TO(N) _Pragma("unroll")
36 : #endif
37 :
38 : #if defined(__CUDACC__) || defined(__HIPCC__)
39 : #define GRID_HOST_DEVICE __host__ __device__
40 : #else
41 : #define GRID_HOST_DEVICE
42 : #endif
43 :
44 : /*******************************************************************************
45 : * \brief Factorial function, e.g. fac(5) = 5! = 120.
46 : * \author Ole Schuett
47 : ******************************************************************************/
48 2197287618 : GRID_HOST_DEVICE static inline double fac(const int i) {
49 2197287618 : static const double table[] = {
50 : 0.10000000000000000000E+01, 0.10000000000000000000E+01,
51 : 0.20000000000000000000E+01, 0.60000000000000000000E+01,
52 : 0.24000000000000000000E+02, 0.12000000000000000000E+03,
53 : 0.72000000000000000000E+03, 0.50400000000000000000E+04,
54 : 0.40320000000000000000E+05, 0.36288000000000000000E+06,
55 : 0.36288000000000000000E+07, 0.39916800000000000000E+08,
56 : 0.47900160000000000000E+09, 0.62270208000000000000E+10,
57 : 0.87178291200000000000E+11, 0.13076743680000000000E+13,
58 : 0.20922789888000000000E+14, 0.35568742809600000000E+15,
59 : 0.64023737057280000000E+16, 0.12164510040883200000E+18,
60 : 0.24329020081766400000E+19, 0.51090942171709440000E+20,
61 : 0.11240007277776076800E+22, 0.25852016738884976640E+23,
62 : 0.62044840173323943936E+24, 0.15511210043330985984E+26,
63 : 0.40329146112660563558E+27, 0.10888869450418352161E+29,
64 : 0.30488834461171386050E+30, 0.88417619937397019545E+31,
65 : 0.26525285981219105864E+33};
66 2197287618 : return table[i];
67 : }
68 :
69 : /*******************************************************************************
70 : * \brief Number of Cartesian orbitals up to given angular momentum quantum.
71 : * \author Ole Schuett
72 : ******************************************************************************/
73 18740524544 : GRID_HOST_DEVICE static inline int ncoset(const int l) {
74 18740524544 : static const int table[] = {0, // l=-1, usefull for computing loop bounds
75 : 1, // l=0
76 : 4, // l=1
77 : 10, // l=2 ...
78 : 20, 35, 56, 84, 120, 165, 220, 286,
79 : 364, 455, 560, 680, 816, 969, 1140, 1330};
80 5862062487 : return table[l + 1];
81 : }
82 :
83 : /*******************************************************************************
84 : * \brief Maps three angular momentum components to a single zero based index.
85 : * \author Ole Schuett
86 : ******************************************************************************/
87 20626896380 : GRID_HOST_DEVICE static inline int coset(int lx, int ly, int lz) {
88 20626896380 : const int l = lx + ly + lz;
89 20626896380 : if (l == 0) {
90 : return 0;
91 : } else {
92 16327993393 : return ncoset(l - 1) + ((l - lx) * (l - lx + 1)) / 2 + lz;
93 : }
94 : }
95 :
96 : /*******************************************************************************
97 : * \brief Returns the smaller of two given integer (missing from the C standard)
98 : * \author Ole Schuett
99 : ******************************************************************************/
100 24635309751 : GRID_HOST_DEVICE static inline int imin(int x, int y) {
101 24635309751 : return (x < y ? x : y);
102 : }
103 :
104 : /*******************************************************************************
105 : * \brief Returns the larger of two given integer (missing from the C standard)
106 : * \author Ole Schuett
107 : ******************************************************************************/
108 4867838029 : GRID_HOST_DEVICE static inline int imax(int x, int y) {
109 3320559038 : return (x > y ? x : y);
110 : }
111 :
112 : /*******************************************************************************
113 : * \brief Equivalent of Fortran's MODULO, which always return a positive number.
114 : * https://gcc.gnu.org/onlinedocs/gfortran/MODULO.html
115 : * \author Ole Schuett
116 : ******************************************************************************/
117 8234927073 : GRID_HOST_DEVICE static inline int modulo(int a, int m) {
118 8234927073 : return ((a % m + m) % m);
119 : }
120 :
121 : /*******************************************************************************
122 : * \brief Orbital angular momentum.
123 : * \author Ole Schuett
124 : ******************************************************************************/
125 : typedef struct {
126 : int l[3];
127 : } orbital;
128 :
129 : /*******************************************************************************
130 : * \brief Increase i'th component of given orbital angular momentum.
131 : * \author Ole Schuett
132 : ******************************************************************************/
133 1640314131 : GRID_HOST_DEVICE static inline orbital up(const int i, const orbital a) {
134 1640314131 : orbital b = a;
135 1640314131 : b.l[i] += 1;
136 144495705 : return b;
137 : }
138 :
139 : /*******************************************************************************
140 : * \brief Decrease i'th component of given orbital angular momentum.
141 : * \author Ole Schuett
142 : ******************************************************************************/
143 1635225339 : GRID_HOST_DEVICE static inline orbital down(const int i, const orbital a) {
144 1635225339 : orbital b = a;
145 1635225339 : b.l[i] = imax(0, a.l[i] - 1);
146 145271949 : return b;
147 : }
148 :
149 : /*******************************************************************************
150 : * \brief Return coset index of given orbital angular momentum.
151 : * \author Ole Schuett
152 : ******************************************************************************/
153 8089201878 : GRID_HOST_DEVICE static inline int idx(const orbital a) {
154 1893506671 : return coset(a.l[0], a.l[1], a.l[2]);
155 : }
156 :
157 : #endif // GRID_COMMON_H
158 :
159 : // EOF
|