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/* Ergo, version 3.8.2, a program for linear scaling electronic structure
* calculations.
* Copyright (C) 2023 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
* and Anastasia Kruchinina.
*
* This program is free software: you can redistribute it and/or modify
* it under the terms of the GNU General Public License as published by
* the Free Software Foundation, either version 3 of the License, or
* (at your option) any later version.
*
* This program is distributed in the hope that it will be useful,
* but WITHOUT ANY WARRANTY; without even the implied warranty of
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
* GNU General Public License for more details.
*
* You should have received a copy of the GNU General Public License
* along with this program. If not, see <http://www.gnu.org/licenses/>.
*
* Primary academic reference:
* Ergo: An open-source program for linear-scaling electronic structure
* calculations,
* Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
* Kruchinina,
* SoftwareX 7, 107 (2018),
* <http://dx.doi.org/10.1016/j.softx.2018.03.005>
*
* For further information about Ergo, see <http://www.ergoscf.org>.
*/
#ifndef ERGO_SCRIPTED_HEADER
#define ERGO_SCRIPTED_HEADER
/** @file ergo_scripted.h contains ergo input processor definitions.
* Currently it requires access to all the modules. It is trivial to
* make all the modules to register modifable variables etc
* settings. It is more complex to expose access to routines because
* some stub routines placing arguments on stack may be needed. Unless
* we skip arguments and always require that modules must be set up
* and then a "run" method is called.
*
*/
#ifdef __cplusplus
#define EXTERN_C extern "C"
#else
#define EXTERN_C
#endif
extern int ergo_scanner_lineno;
extern int ergo_scanner_reading_stdin;
/** VarType defines recognized variable types. */
enum VarType { VAR_STRING, VAR_FLOAT, VAR_INT, VAR_LIST };
/** describes a variable recognized by the scripting system. */
struct variable {
const char *name;
const char *description;
union {
char *str;
double num;
int vint;
struct variable *list;
} v;
enum VarType type;
struct variable *next;
};
/** MolType decides whether molecule data access routines modify the
main or the ghost molecule. */
enum MolType { MOL_MAIN, MOL_GHOST };
EXTERN_C void es_assign_num(struct variable *var, double val);
EXTERN_C void es_assign_str(struct variable *var, const char*str);
EXTERN_C int es_assign_range(enum MolType mt, int rangeNo,
int start, int cnt, const char *name);
EXTERN_C struct variable *es_find_var(struct variable *root, const char *name);
EXTERN_C void es_mol_begin(enum MolType moleculeClass);
EXTERN_C void es_add_atom(const char *name, double x, double y, double z);
EXTERN_C void es_mol_commit(void);
EXTERN_C void es_mol_unit_angstrom(void);
EXTERN_C int es_mol_read_molecule(const char *fname,
enum MolType moleculeClass);
EXTERN_C void es_print_help();
EXTERN_C void es_print_help_var(const struct variable *root);
EXTERN_C void es_print_list_dft_funcs();
EXTERN_C void es_print_is_cht_used();
EXTERN_C void es_print_precision();
EXTERN_C int es_run(const char *mode, int save_pot);
EXTERN_C void es_warranty(void);
EXTERN_C int es_getexc(const char *mode, int modes);
EXTERN_C int es_get_polarisability(const char *mode, const char *opname,
double freq);
EXTERN_C int es_set_nthreads(int nThreads);
EXTERN_C int es_set_nthreads_string(const char *str);
extern int es_quit;
#endif /* ERGO_SCRIPTED_HEADER */
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