194
202
int dpd_close(int dpd_num);
195
203
int dpd_set_default(int dpd_num);
197
void dpd_error(char *caller, FILE *outfile);
205
void dpd_error(const char *caller, FILE *outfile);
199
207
double **dpd_block_matrix(int n, int m);
200
208
void dpd_free_block(double **array, int n, int m);
227
235
int dpd_trace42_13(dpdbuf4 *A, dpdfile2 *B, int transb, double alpha, double beta);
229
237
int dpd_file2_init(dpdfile2 *File, int filenum, int irrep, int pnum,
230
int qnum, char *label);
238
int qnum, const char *label);
231
239
int dpd_file2_close(dpdfile2 *File);
232
240
int dpd_file2_mat_init(dpdfile2 *File);
233
241
int dpd_file2_mat_close(dpdfile2 *File);
234
242
int dpd_file2_mat_rd(dpdfile2 *File);
235
243
int dpd_file2_mat_wrt(dpdfile2 *File);
236
244
int dpd_file2_print(dpdfile2 *File, FILE *outfile);
237
int dpd_file2_copy(dpdfile2 *InFile, int outfilenum, char *label);
245
int dpd_file2_mat_print(dpdfile2 *File, FILE *outfile);
246
int dpd_file2_copy(dpdfile2 *InFile, int outfilenum, const char *label);
238
247
int dpd_file2_dirprd(dpdfile2 *FileA, dpdfile2 *FileB);
239
248
double dpd_file2_dot(dpdfile2 *FileA, dpdfile2 *FileB);
240
249
int dpd_file2_scm(dpdfile2 *InFile, double alpha);
249
258
int dpd_file4_init(dpdfile4 *File, int filenum, int irrep, int pqnum,
250
int rsnum, char *label);
259
int rsnum, const char *label);
251
260
int dpd_file4_init_nocache(dpdfile4 *File, int filenum, int irrep, int pqnum,
252
int rsnum, char *label);
261
int rsnum, const char *label);
253
262
int dpd_file4_close(dpdfile4 *File);
254
263
int dpd_file4_mat_irrep_init(dpdfile4 *File, int irrep);
255
264
int dpd_file4_mat_irrep_close(dpdfile4 *File, int irrep);
269
278
int dpd_buf4_init(dpdbuf4 *Buf, int inputfile, int irrep, int pqnum, int rsnum,
270
int file_pqnum, int file_rsnum, int anti, char *label);
279
int file_pqnum, int file_rsnum, int anti, const char *label);
271
280
int dpd_buf4_close(dpdbuf4 *Buf);
272
281
int dpd_buf4_mat_irrep_init(dpdbuf4 *Buf, int irrep);
273
282
int dpd_buf4_mat_irrep_close(dpdbuf4 *Buf, int irrep);
274
283
int dpd_buf4_mat_irrep_rd(dpdbuf4 *Buf, int irrep);
275
284
int dpd_buf4_mat_irrep_wrt(dpdbuf4 *Buf, int irrep);
276
285
int dpd_buf4_print(dpdbuf4 *Buf, FILE *outfile, int print_data);
277
int dpd_buf4_copy(dpdbuf4 *InBuf, int outfilenum, char *label);
286
int dpd_buf4_copy(dpdbuf4 *InBuf, int outfilenum, const char *label);
278
287
int dpd_buf4_sort(dpdbuf4 *InBuf, int outfilenum, enum indices index,
279
int pqnum, int rsnum, char *label);
288
int pqnum, int rsnum, const char *label);
280
289
int dpd_buf4_sort_ooc(dpdbuf4 *InBuf, int outfilenum, enum indices index,
281
int pqnum, int rsnum, char *label);
290
int pqnum, int rsnum, const char *label);
282
291
int dpd_buf4_sort_axpy(dpdbuf4 *InBuf, int outfilenum, enum indices index,
283
int pqnum, int rsnum, char *label, double alpha);
292
int pqnum, int rsnum, const char *label, double alpha);
284
293
int dpd_buf4_axpy(dpdbuf4 *BufX, dpdbuf4 *BufY, double alpha);
285
294
int dpd_buf4_axpbycz(dpdbuf4 *FileA, dpdbuf4 *FileB, dpdbuf4 *FileC,
286
295
double a, double b, double c);
288
297
double dpd_buf4_dot(dpdbuf4 *BufA, dpdbuf4 *BufB);
289
298
double dpd_buf4_dot_self(dpdbuf4 *BufX);
290
299
int dpd_buf4_scm(dpdbuf4 *InBuf, double alpha);
291
int dpd_buf4_scmcopy(dpdbuf4 *InBuf, int outfilenum, char *label,
300
int dpd_buf4_scmcopy(dpdbuf4 *InBuf, int outfilenum, const char *label,
293
302
int dpd_buf4_symm(dpdbuf4 *Buf);
294
303
int dpd_buf4_symm2(dpdbuf4 *Buf1, dpdbuf4 *Buf2);
325
334
void dpd_file2_cache_close(void);
326
335
void dpd_file2_cache_print(FILE *outfile);
327
336
struct dpd_file2_cache_entry
328
*dpd_file2_cache_scan(int filenum, int irrep, int pnum, int qnum, char *label, int dpdnum);
337
*dpd_file2_cache_scan(int filenum, int irrep, int pnum, int qnum, const char *label, int dpdnum);
329
338
struct dpd_file2_cache_entry *dpd_file2_cache_last(void);
330
339
int dpd_file2_cache_add(dpdfile2 *File);
331
340
int dpd_file2_cache_del(dpdfile2 *File);
341
int dpd_file4_cache_del_low(void);
342
void dpd_file2_cache_dirty(dpdfile2 *File);
333
344
void dpd_file4_cache_init(void);
334
345
void dpd_file4_cache_close(void);
335
346
void dpd_file4_cache_print(FILE *outfile);
336
347
void dpd_file4_cache_print_screen(void);
348
int dpd_file4_cache_get_priority(dpdfile4 *File);
337
350
struct dpd_file4_cache_entry
338
*dpd_file4_cache_scan(int filenum, int irrep, int pqnum, int rsnum, char *label, int dpdnum);
351
*dpd_file4_cache_scan(int filenum, int irrep, int pqnum, int rsnum, const char *label, int dpdnum);
339
352
struct dpd_file4_cache_entry *dpd_file4_cache_last(void);
340
353
int dpd_file4_cache_add(dpdfile4 *File, unsigned int priority);
341
354
int dpd_file4_cache_del(dpdfile4 *File);
378
391
int do_singles, dpdbuf4 *Dints, dpdfile2 *SIA,
379
392
int do_doubles, dpdfile2 *FME, dpdbuf4 *WAmEf, dpdbuf4 *WMnIe,
380
393
dpdbuf4 *SIjAb, int *occpi, int *occ_off, int *virtpi, int *vir_off,
381
double omega, FILE *outfile);
394
double omega, FILE *outfile, int nthreads);
383
396
void cc3_sigma_UHF_AAA(dpdbuf4 *CMNEF, dpdbuf4 *WABEI, dpdbuf4 *WMBIJ,
384
397
int do_singles, dpdbuf4 *Dints_anti, dpdfile2 *SIA, int do_doubles,