30 #ifndef ERGO_SCRIPTED_HEADER
31 #define ERGO_SCRIPTED_HEADER
42 #define EXTERN_C extern "C"
74 int start,
int cnt,
const char *
name);
Definition: ergo_scripted.h:69
int es_assign_range(MolType mt, int rangeNo, int start, int cnt, const char *name)
Defines a range of atoms that will be assigned a specific basis set.
Definition: ergo_scripted.cc:274
void es_mol_commit(void)
Finish the inline definition of the molecule.
Definition: ergo_scripted.cc:451
void es_print_help()
Definition: ergo_scripted.cc:590
const char * description
Definition: ergo_scripted.h:56
int es_mol_read_molecule(const char *fname, enum MolType moleculeClass)
reads molecule data in the MOLECULE.INP (Dalton) or XYZ format.
Definition: ergo_scripted.cc:475
struct variable * list
Definition: ergo_scripted.h:61
void es_print_list_dft_funcs()
Definition: ergo_scripted.cc:621
int vint
Definition: ergo_scripted.h:60
void es_assign_num(struct variable *v, double val)
es_assign_num assigns given numerical value to the variable.
Definition: ergo_scripted.cc:222
int es_set_nthreads(int nThreads)
Definition: ergo_scripted.cc:510
char * str
Definition: ergo_scripted.h:58
double num
Definition: ergo_scripted.h:59
MolType
MolType decides whether molecule data access routines modify the main or the ghost molecule...
Definition: ergo_scripted.h:69
int es_run(const char *mode, int save_pot)
called when an actual calculation is to be commenced.
Definition: ergo_scripted.cc:685
const char * name
Definition: ergo_scripted.h:55
#define EXTERN_C
Definition: ergo_scripted.h:44
int es_getexc(const char *mode, int no_exc)
Computes the specified number of excited states.
Definition: ergo_scripted.cc:1283
struct variable * es_find_var(struct variable *root, const char *name)
finds the variable struct by
Definition: ergo_scripted.cc:303
struct variable * next
Definition: ergo_scripted.h:64
Definition: ergo_scripted.h:51
Definition: ergo_scripted.h:69
void es_mol_unit_angstrom(void)
Selects the units for the inline molecule format to be Angtroms, as opposed to default atomic units...
Definition: ergo_scripted.cc:462
int es_set_nthreads_string(const char *str)
Definition: ergo_scripted.cc:535
int es_get_polarisability(const char *mode, const char *opName, double freq)
Computes a dynamical polarizability for an operator specified by the.
Definition: ergo_scripted.cc:1417
enum VarType type
Definition: ergo_scripted.h:63
void es_warranty(void)
Definition: ergo_scripted.cc:1764
Definition: ergo_scripted.h:51
void es_add_atom(const char *name, double x, double y, double z)
adds single atom at given coordinates and given name.
Definition: ergo_scripted.cc:428
VarType
VarType defines recognized variable types.
Definition: ergo_scripted.h:51
void es_print_help_var(const struct variable *var)
Definition: ergo_scripted.cc:615
void es_print_is_cht_used()
Definition: ergo_scripted.cc:628
void es_print_precision()
Print precision that was selected for building the program.
Definition: ergo_scripted.cc:640
void es_mol_begin(enum MolType moleculeClass)
starts processing the inline molecule input.
Definition: ergo_scripted.cc:410
Definition: ergo_scripted.h:51
void es_assign_str(struct variable *v, const char *str)
es_assign_str assigns given string to the variable.
Definition: ergo_scripted.cc:239
Definition: ergo_scripted.h:51
describes a variable recognized by the scripting system.
Definition: ergo_scripted.h:54