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Searched refs:available_functionals (Results 1 – 11 of 11) sorted by relevance

/dports/science/ergo/ergo-3.8/source/dft/
H A Dfunctionals.c45 Functional* available_functionals[] = { variable
120 for(i=0; available_functionals[i]; i++) in fun_select_by_name()
121 if(strcasecmp(available_functionals[i]->name, func_name)==0) { in fun_select_by_name()
122 selected_func = available_functionals[i]; in fun_select_by_name()
177 for(i=0; available_functionals[i]; i++) in dftlistfuncs_()
178 fun_printf(available_functionals[i]->name); in dftlistfuncs_()
186 for(i=0; available_functionals[i]; i++) in dftlistfuncs_using_printf_()
187 printf("%s\n", available_functionals[i]->name); in dftlistfuncs_using_printf_()
H A Dfun-gga.c442 for(i=0; available_functionals[i]; i++) { in combine_read()
443 int len = strlen(available_functionals[i]->name); in combine_read()
444 if(strncasecmp(available_functionals[i]->name, str, len)==0 && in combine_read()
449 available_functionals[i]->name, in combine_read()
455 available_functionals[i], f); in combine_read()
460 if(available_functionals[i] == NULL) { in combine_read()
H A Dfun-tester.cc583 for(i=0; available_functionals[i]; i++) in main()
584 if(strcasecmp(argv[argidx], available_functionals[i]->name)==0) in main()
586 if(available_functionals[i]==NULL) { in main()
589 for(i=0; available_functionals[i]; i++) in main()
590 fprintf(stderr, " %s\n", available_functionals[i]->name); in main()
593 func = available_functionals[i]; in main()
H A Dfun-cam.c355 for(i=0; available_functionals[i]; i++) { in cam_read()
358 if(available_functionals[i] == &CamFunctional) in cam_read()
361 len = strlen(available_functionals[i]->name); in cam_read()
362 if(strncasecmp(available_functionals[i]->name, str, len)==0 && in cam_read()
367 available_functionals[i]->name); in cam_read()
372 *funcList = newFunc(available_functionals[i], weight, in cam_read()
378 if(!available_functionals[i]) { in cam_read()
H A Dfunctionals.h471 extern Functional* available_functionals[];
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/dft/
H A Dfun-tester.c573 for(i=0; available_functionals[i]; i++) in main()
574 if(strcasecmp(argv[argidx], available_functionals[i]->name)==0) in main()
576 if(available_functionals[i]==NULL) { in main()
579 for(i=0; available_functionals[i]; i++) in main()
580 fprintf(stderr, " %s\n", available_functionals[i]->name); in main()
583 func = available_functionals[i]; in main()
H A Dfun-gga.c1078 for(i=0; available_functionals[i]; i++) { in gga_key_read()
1079 integer len = strlen(available_functionals[i]->name); in gga_key_read()
1080 if(strncasecmp(available_functionals[i]->name, str, len)==0 && in gga_key_read()
1085 available_functionals[i]->name, in gga_key_read()
1091 available_functionals[i], f); in gga_key_read()
1096 if(available_functionals[i] == NULL) { in gga_key_read()
H A Dfunctionals.c43 Functional* available_functionals[] = { variable
214 for(i=0; available_functionals[i]; i++) in fun_select_by_name()
215 if(strcasecmp(available_functionals[i]->name, func_name)==0) { in fun_select_by_name()
216 selected_func = available_functionals[i]; in fun_select_by_name()
315 for(i=0; available_functionals[i]; i++) in dftlistfuncs_()
316 fun_printf(available_functionals[i]->name); in dftlistfuncs_()
H A Dfunctionals.h471 extern Functional* available_functionals[];
/dports/science/py-ase/ase-3.22.0/ase/calculators/
H A Dturbomole.py141 available_functionals = [ variable in Turbomole
774 func_list = [x.lower() for x in self.available_functionals]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/maintenance/
H A DChangeLog1007 * dft/functionals.h: add available_functionals