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Atomic-orbital Based Ab-initio Computation at UStc
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global.h
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1#ifndef GLOBAL_H
2#define GLOBAL_H
3
4#include "source_base/global_function.h"
5#include "source_base/global_variable.h"
6#include "source_estate/module_charge/charge_mixing.h"
7#include "source_pw/module_pwdft/VNL_in_pw.h"
8#include "source_io/restart.h"
9#include "source_relax/relax_driver.h"
10#ifdef __EXX
11#include "source_hamilt/module_xc/exx_info.h"
12#include "source_lcao/module_ri/exx_lip.h"
13#endif
14#include "source_estate/magnetism.h"
15#include "source_hamilt/module_xc/xc_functional.h"
16#ifdef __CUDA
17#include "cublas_v2.h"
18#include "cufft.h"
19
20static const char* _cublasGetErrorString(cublasStatus_t error)
21{
22 switch (error)
23 {
24 case CUBLAS_STATUS_SUCCESS:
25 return "CUBLAS_STATUS_SUCCESS";
26 case CUBLAS_STATUS_NOT_INITIALIZED:
27 return "CUBLAS_STATUS_NOT_INITIALIZED";
28 case CUBLAS_STATUS_ALLOC_FAILED:
29 return "CUBLAS_STATUS_ALLOC_FAILED";
30 case CUBLAS_STATUS_INVALID_VALUE:
31 return "CUBLAS_STATUS_INVALID_VALUE";
32 case CUBLAS_STATUS_ARCH_MISMATCH:
33 return "CUBLAS_STATUS_ARCH_MISMATCH";
34 case CUBLAS_STATUS_MAPPING_ERROR:
35 return "CUBLAS_STATUS_MAPPING_ERROR";
36 case CUBLAS_STATUS_EXECUTION_FAILED:
37 return "CUBLAS_STATUS_EXECUTION_FAILED";
38 case CUBLAS_STATUS_INTERNAL_ERROR:
39 return "CUBLAS_STATUS_INTERNAL_ERROR";
40 }
41 return "<unknown>";
42}
43
44static const char* _cufftGetErrorString(cufftResult_t error)
45{
46 switch (error)
47 {
48 case CUFFT_SUCCESS:
49 return "CUFFT_SUCCESS";
50 case CUFFT_INVALID_PLAN:
51 return "CUFFT_INVALID_PLAN";
52 case CUFFT_ALLOC_FAILED:
53 return "CUFFT_ALLOC_FAILED";
54 case CUFFT_INVALID_TYPE:
55 return "CUFFT_INVALID_TYPE";
56 case CUFFT_INVALID_VALUE:
57 return "CUFFT_INVALID_VALUE";
58 case CUFFT_INTERNAL_ERROR:
59 return "CUFFT_INTERNAL_ERROR";
60 case CUFFT_EXEC_FAILED:
61 return "CUFFT_EXEC_FAILED";
62 case CUFFT_SETUP_FAILED:
63 return "CUFFT_SETUP_FAILED";
64 case CUFFT_INVALID_SIZE:
65 return "CUFFT_INVALID_SIZE";
66 case CUFFT_UNALIGNED_DATA:
67 return "CUFFT_UNALIGNED_DATA";
68 case CUFFT_INCOMPLETE_PARAMETER_LIST:
69 return "CUFFT_INCOMPLETE_PARAMETER_LIST";
70 case CUFFT_INVALID_DEVICE:
71 return "CUFFT_INVALID_DEVICE";
72 case CUFFT_PARSE_ERROR:
73 return "CUFFT_PARSE_ERROR";
74 case CUFFT_NO_WORKSPACE:
75 return "CUFFT_NO_WORKSPACE";
76 case CUFFT_NOT_IMPLEMENTED:
77 return "CUFFT_NOT_IMPLEMENTED";
78 case CUFFT_LICENSE_ERROR:
79 return "CUFFT_LICENSE_ERROR";
80 case CUFFT_NOT_SUPPORTED:
81 return "CUFFT_NOT_SUPPORTED";
82 }
83 return "<unknown>";
84}
85
86#define CHECK_CUDA(func) \
87 { \
88 cudaError_t status = (func); \
89 if (status != cudaSuccess) \
90 { \
91 printf("In File %s : CUDA API failed at line %d with error: %s (%d)\n", __FILE__, __LINE__, \
92 cudaGetErrorString(status), status); \
93 } \
94 }
95
96#define CHECK_CUBLAS(func) \
97 { \
98 cublasStatus_t status = (func); \
99 if (status != CUBLAS_STATUS_SUCCESS) \
100 { \
101 printf("In File %s : CUBLAS API failed at line %d with error: %s (%d)\n", __FILE__, __LINE__, \
102 _cublasGetErrorString(status), status); \
103 } \
104 }
105
106#define CHECK_CUSOLVER(func) \
107 { \
108 cusolverStatus_t status = (func); \
109 if (status != CUSOLVER_STATUS_SUCCESS) \
110 { \
111 printf("In File %s : CUSOLVER API failed at line %d with error: %s (%d)\n", __FILE__, __LINE__, \
112 _cusolverGetErrorString(status), status); \
113 } \
114 }
115
116#define CHECK_CUFFT(func) \
117 { \
118 cufftResult_t status = (func); \
119 if (status != CUFFT_SUCCESS) \
120 { \
121 printf("In File %s : CUFFT API failed at line %d with error: %s (%d)\n", __FILE__, __LINE__, \
122 _cufftGetErrorString(status), status); \
123 } \
124 }
125#endif // __CUDA
126
127#ifdef __ROCM
128#include <hip/hip_runtime.h>
129#include <hipblas/hipblas.h>
130#include <hipfft/hipfft.h>
131
132static const char* _hipblasGetErrorString(hipblasStatus_t error)
133{
134 switch (error)
135 {
136 case HIPBLAS_STATUS_SUCCESS:
137 return "HIPBLAS_STATUS_SUCCESS";
138 case HIPBLAS_STATUS_NOT_INITIALIZED:
139 return "HIPBLAS_STATUS_NOT_INITIALIZED";
140 case HIPBLAS_STATUS_ALLOC_FAILED:
141 return "HIPBLAS_STATUS_ALLOC_FAILED";
142 case HIPBLAS_STATUS_INVALID_VALUE:
143 return "HIPBLAS_STATUS_INVALID_VALUE";
144 case HIPBLAS_STATUS_ARCH_MISMATCH:
145 return "HIPBLAS_STATUS_ARCH_MISMATCH";
146 case HIPBLAS_STATUS_MAPPING_ERROR:
147 return "HIPBLAS_STATUS_MAPPING_ERROR";
148 case HIPBLAS_STATUS_EXECUTION_FAILED:
149 return "HIPBLAS_STATUS_EXECUTION_FAILED";
150 case HIPBLAS_STATUS_INTERNAL_ERROR:
151 return "HIPBLAS_STATUS_INTERNAL_ERROR";
152 case HIPBLAS_STATUS_NOT_SUPPORTED:
153 return "HIPBLAS_STATUS_NOT_SUPPORTED";
154 case HIPBLAS_STATUS_HANDLE_IS_NULLPTR:
155 return "HIPBLAS_STATUS_HANDLE_IS_NULLPTR";
156 default:
157 return "<unknown>";
158 }
159 return "<unknown>";
160}
161
162// static const char *_rocsolverGetErrorString(rocsolver_status error)
163// {
164// switch (error)
165// {
166// // case ROCSOLVER_STATUS_SUCCESS:
167// // return "CUSOLVER_STATUS_SUCCESS";
168// }
169// return "<unknown>";
170// }
171
172static const char* _hipfftGetErrorString(hipfftResult_t error)
173{
174 switch (error)
175 {
176 case HIPFFT_SUCCESS:
177 return "HIPFFT_SUCCESS";
178 case HIPFFT_INVALID_PLAN:
179 return "HIPFFT_INVALID_PLAN";
180 case HIPFFT_ALLOC_FAILED:
181 return "HIPFFT_ALLOC_FAILED";
182 case HIPFFT_INVALID_TYPE:
183 return "HIPFFT_INVALID_TYPE";
184 case HIPFFT_INVALID_VALUE:
185 return "HIPFFT_INVALID_VALUE";
186 case HIPFFT_INTERNAL_ERROR:
187 return "HIPFFT_INTERNAL_ERROR";
188 case HIPFFT_EXEC_FAILED:
189 return "HIPFFT_EXEC_FAILED";
190 case HIPFFT_SETUP_FAILED:
191 return "HIPFFT_SETUP_FAILED";
192 case HIPFFT_INVALID_SIZE:
193 return "HIPFFT_INVALID_SIZE";
194 case HIPFFT_UNALIGNED_DATA:
195 return "HIPFFT_UNALIGNED_DATA";
196 case HIPFFT_INCOMPLETE_PARAMETER_LIST:
197 return "HIPFFT_INCOMPLETE_PARAMETER_LIST";
198 case HIPFFT_INVALID_DEVICE:
199 return "HIPFFT_INVALID_DEVICE";
200 case HIPFFT_PARSE_ERROR:
201 return "HIPFFT_PARSE_ERROR";
202 case HIPFFT_NO_WORKSPACE:
203 return "HIPFFT_NO_WORKSPACE";
204 case HIPFFT_NOT_IMPLEMENTED:
205 return "HIPFFT_NOT_IMPLEMENTED";
206 case HIPFFT_NOT_SUPPORTED:
207 return "HIPFFT_NOT_SUPPORTED";
208 }
209 return "<unknown>";
210}
211
212#define CHECK_CUDA(func) \
213 { \
214 hipError_t status = (func); \
215 if (status != hipSuccess) \
216 { \
217 printf("In File %s : HIP API failed at line %d with error: %s (%d)\n", __FILE__, __LINE__, \
218 hipGetErrorString(status), status); \
219 } \
220 }
221
222#define CHECK_CUBLAS(func) \
223 { \
224 hipblasStatus_t status = (func); \
225 if (status != HIPBLAS_STATUS_SUCCESS) \
226 { \
227 printf("In File %s : HIPBLAS API failed at line %d with error: %s (%d)\n", __FILE__, __LINE__, \
228 _hipblasGetErrorString(status), status); \
229 } \
230 }
231
232// #define CHECK_CUSOLVER(func)\
233// {\
234// rocsolver_status status = (func);\
235// if(status != CUSOLVER_STATUS_SUCCESS)\
236// {\
237// printf("In File %s : CUSOLVER API failed at line %d with error: %s (%d)\n",\
238// __FILE__, __LINE__, _rocsolverGetErrorString(status), status);\
239// }\
240// }
241
242#define CHECK_CUFFT(func) \
243 { \
244 hipfftResult_t status = (func); \
245 if (status != HIPFFT_SUCCESS) \
246 { \
247 printf("In File %s : HIPFFT API failed at line %d with error: %s (%d)\n", __FILE__, __LINE__, \
248 _hipfftGetErrorString(status), status); \
249 } \
250 }
251#endif // __ROCM
252
253//==========================================================
254// EXPLAIN : define "GLOBAL CLASS"
255//==========================================================
256namespace GlobalC
257{
258//#ifdef __EXX
259 extern Exx_Info exx_info;
260//#endif
261} // namespace GlobalC
262
263#include "source_cell/parallel_kpoints.h"
264#include "source_cell/unitcell.h"
265namespace GlobalC
266{
267extern Restart restart; // Peize Lin add 2020.04.04
268} // namespace GlobalC
269
270// extern Magnetism mag;
271
272#endif
VNL_in_pw.h
charge_mixing.h
Restart
Definition restart.h:12
exx_info.h
exx_lip.h
global_function.h
global_variable.h
GlobalC
Definition cal_epsilon_test.cpp:31
GlobalC::exx_info
Exx_Info exx_info
Definition test_xc.cpp:29
GlobalC::restart
Restart restart
Definition for_testing_input_conv.h:255
parallel_kpoints.h
relax_driver.h
Exx_Info
Definition exx_info.h:12
xc_functional.h
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