30#ifndef ERGO_SCRIPTED_HEADER
31#define ERGO_SCRIPTED_HEADER
42#define EXTERN_C extern "C"
74 int start,
int cnt,
const char *
name);
#define EXTERN_C
Definition dft.h:45
EXTERN_C int es_getexc(const char *mode, int modes)
Computes the specified number of excited states.
Definition ergo_scripted.cc:1291
EXTERN_C 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
EXTERN_C int es_set_nthreads(int nThreads)
Definition ergo_scripted.cc:510
EXTERN_C int es_set_nthreads_string(const char *str)
Definition ergo_scripted.cc:535
EXTERN_C int es_assign_range(enum 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
VarType
VarType defines recognized variable types.
Definition ergo_scripted.h:51
@ VAR_LIST
Definition ergo_scripted.h:51
@ VAR_STRING
Definition ergo_scripted.h:51
@ VAR_FLOAT
Definition ergo_scripted.h:51
@ VAR_INT
Definition ergo_scripted.h:51
EXTERN_C void es_mol_begin(enum MolType moleculeClass)
starts processing the inline molecule input.
Definition ergo_scripted.cc:410
EXTERN_C void es_print_help_var(const struct variable *root)
Definition ergo_scripted.cc:615
EXTERN_C void es_print_precision()
Print precision that was selected for building the program.
Definition ergo_scripted.cc:640
EXTERN_C 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:1425
EXTERN_C void es_warranty(void)
Definition ergo_scripted.cc:1776
EXTERN_C struct variable * es_find_var(struct variable *root, const char *name)
finds the variable struct by
Definition ergo_scripted.cc:303
EXTERN_C 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
EXTERN_C int es_run(const char *mode, int save_pot)
called when an actual calculation is to be commenced.
Definition ergo_scripted.cc:685
EXTERN_C void es_print_list_dft_funcs()
Definition ergo_scripted.cc:621
EXTERN_C void es_print_is_cht_used()
Definition ergo_scripted.cc:628
EXTERN_C void es_mol_commit(void)
Finish the inline definition of the molecule.
Definition ergo_scripted.cc:451
EXTERN_C void es_print_help()
Definition ergo_scripted.cc:590
EXTERN_C void es_assign_str(struct variable *var, const char *str)
es_assign_str assigns given string to the variable.
Definition ergo_scripted.cc:239
MolType
MolType decides whether molecule data access routines modify the main or the ghost molecule.
Definition ergo_scripted.h:69
@ MOL_GHOST
Definition ergo_scripted.h:69
@ MOL_MAIN
Definition ergo_scripted.h:69
EXTERN_C void es_assign_num(struct variable *var, double val)
es_assign_num assigns given numerical value to the variable.
Definition ergo_scripted.cc:222
EXTERN_C 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
describes a variable recognized by the scripting system.
Definition ergo_scripted.h:54
int vint
Definition ergo_scripted.h:60
const char * name
Definition ergo_scripted.h:55
union variable::@205051044317362141204053242254325335366057275147 v
struct variable * next
Definition ergo_scripted.h:64
const char * description
Definition ergo_scripted.h:56
struct variable * list
Definition ergo_scripted.h:61
enum VarType type
Definition ergo_scripted.h:63
double num
Definition ergo_scripted.h:59
char * str
Definition ergo_scripted.h:58