Line data Source code
1 : /*----------------------------------------------------------------------------*/
2 : /* CP2K: A general program to perform molecular dynamics simulations */
3 : /* Copyright 2000-2026 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 : #define GRID_PRAGMA_SIMD_LOOP
17 : // Intel added the simd pragma with version 19.00.
18 : #elif defined(__INTEL_COMPILER) && __INTEL_COMPILER < 1900
19 : #define GRID_PRAGMA_SIMD(OBJS, N)
20 : #define GRID_PRAGMA_SIMD_LOOP
21 : // All compilers support the same syntax defined by the OpenMP standard.
22 : #else
23 : #define GRID_PRAGMA_SIMD(OBJS, N) \
24 : _Pragma(GRID_STRINGIFY(omp simd linear OBJS simdlen(N)))
25 : #define GRID_PRAGMA_SIMD_LOOP _Pragma(GRID_STRINGIFY(omp simd))
26 : #endif
27 :
28 : #define GRID_OMP_MIN_ITERATIONS 1024
29 :
30 : // GCC added the unroll pragma with version 8 and...
31 : #if defined(__GNUC__) && !defined(__INTEL_COMPILER) && \
32 : !defined(__INTEL_LLVM_COMPILER) && __GNUC__ < 8
33 : #define GRID_PRAGMA_UNROLL(N)
34 : #define GRID_PRAGMA_UNROLL_UP_TO(N)
35 : // ...chose a custom syntax.
36 : #elif defined(__GNUC__) && !defined(__INTEL_COMPILER) && \
37 : !defined(__INTEL_LLVM_COMPILER) && __GNUC__ >= 8
38 : #define GRID_PRAGMA_UNROLL(N) _Pragma(GRID_STRINGIFY(GCC unroll N))
39 : #define GRID_PRAGMA_UNROLL_UP_TO(N) _Pragma(GRID_STRINGIFY(GCC unroll N))
40 : // Most other compilers support a common syntax.
41 : #else
42 : #define GRID_PRAGMA_UNROLL(N) _Pragma(GRID_STRINGIFY(unroll(N)))
43 : #define GRID_PRAGMA_UNROLL_UP_TO(N) _Pragma("unroll")
44 : #endif
45 :
46 : #if defined(__CUDACC__) || defined(__HIPCC__)
47 : #define GRID_HOST_DEVICE __host__ __device__
48 : #else
49 : #define GRID_HOST_DEVICE
50 : #endif
51 :
52 : /*******************************************************************************
53 : * \brief Factorial function, e.g. fac(5) = 5! = 120.
54 : * \author Ole Schuett
55 : ******************************************************************************/
56 2497466070 : GRID_HOST_DEVICE static inline double fac(const int i) {
57 2497466070 : static const double table[] = {
58 : 0.10000000000000000000E+01, 0.10000000000000000000E+01,
59 : 0.20000000000000000000E+01, 0.60000000000000000000E+01,
60 : 0.24000000000000000000E+02, 0.12000000000000000000E+03,
61 : 0.72000000000000000000E+03, 0.50400000000000000000E+04,
62 : 0.40320000000000000000E+05, 0.36288000000000000000E+06,
63 : 0.36288000000000000000E+07, 0.39916800000000000000E+08,
64 : 0.47900160000000000000E+09, 0.62270208000000000000E+10,
65 : 0.87178291200000000000E+11, 0.13076743680000000000E+13,
66 : 0.20922789888000000000E+14, 0.35568742809600000000E+15,
67 : 0.64023737057280000000E+16, 0.12164510040883200000E+18,
68 : 0.24329020081766400000E+19, 0.51090942171709440000E+20,
69 : 0.11240007277776076800E+22, 0.25852016738884976640E+23,
70 : 0.62044840173323943936E+24, 0.15511210043330985984E+26,
71 : 0.40329146112660563558E+27, 0.10888869450418352161E+29,
72 : 0.30488834461171386050E+30, 0.88417619937397019545E+31,
73 : 0.26525285981219105864E+33};
74 2497466070 : return table[i];
75 : }
76 :
77 : /*******************************************************************************
78 : * \brief Number of Cartesian orbitals up to given angular momentum quantum.
79 : * \author Ole Schuett
80 : ******************************************************************************/
81 25007515813 : GRID_HOST_DEVICE static inline int ncoset(const int l) {
82 25007515813 : static const int table[] = {0, // l=-1, usefull for computing loop bounds
83 : 1, // l=0
84 : 4, // l=1
85 : 10, // l=2 ...
86 : 20, 35, 56, 84, 120, 165, 220, 286,
87 : 364, 455, 560, 680, 816, 969, 1140, 1330};
88 8418250110 : return table[l + 1];
89 : }
90 :
91 : /*******************************************************************************
92 : * \brief Maps three angular momentum components to a single zero based index.
93 : * \author Ole Schuett
94 : ******************************************************************************/
95 26960221258 : GRID_HOST_DEVICE static inline int coset(int lx, int ly, int lz) {
96 26960221258 : const int l = lx + ly + lz;
97 26960221258 : if (l == 0) {
98 : return 0;
99 : } else {
100 21612803105 : return ncoset(l - 1) + ((l - lx) * (l - lx + 1)) / 2 + lz;
101 : }
102 : }
103 :
104 : /*******************************************************************************
105 : * \brief Returns the smaller of two given integer (missing from the C standard)
106 : * \author Ole Schuett
107 : ******************************************************************************/
108 33432461219 : GRID_HOST_DEVICE static inline int imin(int x, int y) {
109 33432461219 : return (x < y ? x : y);
110 : }
111 :
112 : /*******************************************************************************
113 : * \brief Returns the larger of two given integer (missing from the C standard)
114 : * \author Ole Schuett
115 : ******************************************************************************/
116 6257399588 : GRID_HOST_DEVICE static inline int imax(int x, int y) {
117 4487867352 : return (x > y ? x : y);
118 : }
119 :
120 : /*******************************************************************************
121 : * \brief Equivalent of Fortran's MODULO, which always return a positive number.
122 : * https://gcc.gnu.org/onlinedocs/gfortran/MODULO.html
123 : * \author Ole Schuett
124 : ******************************************************************************/
125 10737663952 : GRID_HOST_DEVICE static inline int modulo(int a, int m) {
126 10737663952 : return ((a % m + m) % m);
127 : }
128 :
129 : /*******************************************************************************
130 : * \brief Orbital angular momentum.
131 : * \author Ole Schuett
132 : ******************************************************************************/
133 : typedef struct {
134 : int l[3];
135 : } orbital;
136 :
137 : /*******************************************************************************
138 : * \brief Increase i'th component of given orbital angular momentum.
139 : * \author Ole Schuett
140 : ******************************************************************************/
141 1886370618 : GRID_HOST_DEVICE static inline orbital up(const int i, const orbital a) {
142 1886370618 : orbital b = a;
143 1886370618 : b.l[i] += 1;
144 171616734 : return b;
145 : }
146 :
147 : /*******************************************************************************
148 : * \brief Decrease i'th component of given orbital angular momentum.
149 : * \author Ole Schuett
150 : ******************************************************************************/
151 1881287238 : GRID_HOST_DEVICE static inline orbital down(const int i, const orbital a) {
152 1881287238 : orbital b = a;
153 1881287238 : b.l[i] = imax(0, a.l[i] - 1);
154 172392978 : return b;
155 : }
156 :
157 : /*******************************************************************************
158 : * \brief Return coset index of given orbital angular momentum.
159 : * \author Ole Schuett
160 : ******************************************************************************/
161 10317383052 : GRID_HOST_DEVICE static inline int idx(const orbital a) {
162 2686163424 : return coset(a.l[0], a.l[1], a.l[2]);
163 : }
164 :
165 : #endif // GRID_COMMON_H
166 :
167 : // EOF
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