Line data Source code
1 : /*----------------------------------------------------------------------------*/
2 : /* CP2K: A general program to perform molecular dynamics simulations */
3 : /* Copyright 2000-2025 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) && \
14 : !defined(__INTEL_LLVM_COMPILER) && __GNUC__ < 6
15 : #define GRID_PRAGMA_SIMD(OBJS, N)
16 : // Intel added the simd pragma with version 19.00.
17 : #elif defined(__INTEL_COMPILER) && __INTEL_COMPILER < 1900
18 : #define GRID_PRAGMA_SIMD(OBJS, N)
19 : // All compilers support the same syntax defined by the OpenMP standard.
20 : #else
21 : #define GRID_PRAGMA_SIMD(OBJS, N) \
22 : _Pragma(GRID_STRINGIFY(omp simd linear OBJS simdlen(N)))
23 : #endif
24 :
25 : // GCC added the unroll pragma with version 8 and...
26 : #if defined(__GNUC__) && !defined(__INTEL_COMPILER) && \
27 : !defined(__INTEL_LLVM_COMPILER) && __GNUC__ < 8
28 : #define GRID_PRAGMA_UNROLL(N)
29 : #define GRID_PRAGMA_UNROLL_UP_TO(N)
30 : // ...chose a custom syntax.
31 : #elif defined(__GNUC__) && !defined(__INTEL_COMPILER) && \
32 : !defined(__INTEL_LLVM_COMPILER) && __GNUC__ >= 8
33 : #define GRID_PRAGMA_UNROLL(N) _Pragma(GRID_STRINGIFY(GCC unroll N))
34 : #define GRID_PRAGMA_UNROLL_UP_TO(N) _Pragma(GRID_STRINGIFY(GCC unroll N))
35 : // Most other compilers support a common syntax.
36 : #else
37 : #define GRID_PRAGMA_UNROLL(N) _Pragma(GRID_STRINGIFY(unroll(N)))
38 : #define GRID_PRAGMA_UNROLL_UP_TO(N) _Pragma("unroll")
39 : #endif
40 :
41 : #if defined(__CUDACC__) || defined(__HIPCC__)
42 : #define GRID_HOST_DEVICE __host__ __device__
43 : #else
44 : #define GRID_HOST_DEVICE
45 : #endif
46 :
47 : /*******************************************************************************
48 : * \brief Factorial function, e.g. fac(5) = 5! = 120.
49 : * \author Ole Schuett
50 : ******************************************************************************/
51 2406665417 : GRID_HOST_DEVICE static inline double fac(const int i) {
52 2406665417 : static const double table[] = {
53 : 0.10000000000000000000E+01, 0.10000000000000000000E+01,
54 : 0.20000000000000000000E+01, 0.60000000000000000000E+01,
55 : 0.24000000000000000000E+02, 0.12000000000000000000E+03,
56 : 0.72000000000000000000E+03, 0.50400000000000000000E+04,
57 : 0.40320000000000000000E+05, 0.36288000000000000000E+06,
58 : 0.36288000000000000000E+07, 0.39916800000000000000E+08,
59 : 0.47900160000000000000E+09, 0.62270208000000000000E+10,
60 : 0.87178291200000000000E+11, 0.13076743680000000000E+13,
61 : 0.20922789888000000000E+14, 0.35568742809600000000E+15,
62 : 0.64023737057280000000E+16, 0.12164510040883200000E+18,
63 : 0.24329020081766400000E+19, 0.51090942171709440000E+20,
64 : 0.11240007277776076800E+22, 0.25852016738884976640E+23,
65 : 0.62044840173323943936E+24, 0.15511210043330985984E+26,
66 : 0.40329146112660563558E+27, 0.10888869450418352161E+29,
67 : 0.30488834461171386050E+30, 0.88417619937397019545E+31,
68 : 0.26525285981219105864E+33};
69 2406665417 : return table[i];
70 : }
71 :
72 : /*******************************************************************************
73 : * \brief Number of Cartesian orbitals up to given angular momentum quantum.
74 : * \author Ole Schuett
75 : ******************************************************************************/
76 21624126919 : GRID_HOST_DEVICE static inline int ncoset(const int l) {
77 21624126919 : static const int table[] = {0, // l=-1, usefull for computing loop bounds
78 : 1, // l=0
79 : 4, // l=1
80 : 10, // l=2 ...
81 : 20, 35, 56, 84, 120, 165, 220, 286,
82 : 364, 455, 560, 680, 816, 969, 1140, 1330};
83 7138379326 : return table[l + 1];
84 : }
85 :
86 : /*******************************************************************************
87 : * \brief Maps three angular momentum components to a single zero based index.
88 : * \author Ole Schuett
89 : ******************************************************************************/
90 23464134988 : GRID_HOST_DEVICE static inline int coset(int lx, int ly, int lz) {
91 23464134988 : const int l = lx + ly + lz;
92 23464134988 : if (l == 0) {
93 : return 0;
94 : } else {
95 18777735232 : return ncoset(l - 1) + ((l - lx) * (l - lx + 1)) / 2 + lz;
96 : }
97 : }
98 :
99 : /*******************************************************************************
100 : * \brief Returns the smaller of two given integer (missing from the C standard)
101 : * \author Ole Schuett
102 : ******************************************************************************/
103 26446431183 : GRID_HOST_DEVICE static inline int imin(int x, int y) {
104 26446431183 : return (x < y ? x : y);
105 : }
106 :
107 : /*******************************************************************************
108 : * \brief Returns the larger of two given integer (missing from the C standard)
109 : * \author Ole Schuett
110 : ******************************************************************************/
111 5378282703 : GRID_HOST_DEVICE static inline int imax(int x, int y) {
112 3761337934 : return (x > y ? x : y);
113 : }
114 :
115 : /*******************************************************************************
116 : * \brief Equivalent of Fortran's MODULO, which always return a positive number.
117 : * https://gcc.gnu.org/onlinedocs/gfortran/MODULO.html
118 : * \author Ole Schuett
119 : ******************************************************************************/
120 8858884081 : GRID_HOST_DEVICE static inline int modulo(int a, int m) {
121 8858884081 : return ((a % m + m) % m);
122 : }
123 :
124 : /*******************************************************************************
125 : * \brief Orbital angular momentum.
126 : * \author Ole Schuett
127 : ******************************************************************************/
128 : typedef struct {
129 : int l[3];
130 : } orbital;
131 :
132 : /*******************************************************************************
133 : * \brief Increase i'th component of given orbital angular momentum.
134 : * \author Ole Schuett
135 : ******************************************************************************/
136 1718201337 : GRID_HOST_DEVICE static inline orbital up(const int i, const orbital a) {
137 1718201337 : orbital b = a;
138 1718201337 : b.l[i] += 1;
139 151761111 : return b;
140 : }
141 :
142 : /*******************************************************************************
143 : * \brief Decrease i'th component of given orbital angular momentum.
144 : * \author Ole Schuett
145 : ******************************************************************************/
146 1713117957 : GRID_HOST_DEVICE static inline orbital down(const int i, const orbital a) {
147 1713117957 : orbital b = a;
148 1713117957 : b.l[i] = imax(0, a.l[i] - 1);
149 152537355 : return b;
150 : }
151 :
152 : /*******************************************************************************
153 : * \brief Return coset index of given orbital angular momentum.
154 : * \author Ole Schuett
155 : ******************************************************************************/
156 9085106799 : GRID_HOST_DEVICE static inline int idx(const orbital a) {
157 2289328826 : return coset(a.l[0], a.l[1], a.l[2]);
158 : }
159 :
160 : #endif // GRID_COMMON_H
161 :
162 : // EOF
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